Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84925/Gau-17271.inp" -scrdir="/home/scan-user-1/run/84925/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17272. 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 3-Dec-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5924952.cx1b/rwf ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------- IRC chair --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41265 0.00009 0.27763 H 1.80444 0.00002 1.27961 C 0.97698 1.20626 -0.25663 C 0.9772 -1.20603 -0.25686 H 0.82297 -1.27794 -1.31752 H 1.30069 -2.12558 0.19867 H 0.82291 1.27807 -1.31734 H 1.30051 2.12587 0.19876 C -1.41253 -0.00017 -0.27763 H -1.80428 -0.00033 -1.27962 C -0.97728 1.20612 0.25664 C -0.97701 -1.20623 0.25687 H -0.82278 -1.27819 1.31753 H -1.30036 -2.12581 -0.19872 H -0.82322 1.27803 1.31734 H -1.30095 2.12565 -0.19881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412653 0.000090 0.277633 2 1 0 1.804439 0.000021 1.279605 3 6 0 0.976983 1.206262 -0.256635 4 6 0 0.977196 -1.206028 -0.256862 5 1 0 0.822970 -1.277940 -1.317523 6 1 0 1.300692 -2.125581 0.198675 7 1 0 0.822907 1.278071 -1.317338 8 1 0 1.300510 2.125873 0.198763 9 6 0 -1.412530 -0.000172 -0.277626 10 1 0 -1.804278 -0.000335 -1.279620 11 6 0 -0.977277 1.206115 0.256637 12 6 0 -0.977014 -1.206231 0.256870 13 1 0 -0.822776 -1.278195 1.317528 14 1 0 -1.300356 -2.125810 -0.198721 15 1 0 -0.823223 1.278032 1.317340 16 1 0 -1.300949 2.125652 -0.198812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389281 2.121258 0.000000 4 C 1.389255 2.121230 2.412290 0.000000 5 H 2.127349 3.056394 2.705636 1.074225 0.000000 6 H 2.130082 2.437285 3.378354 1.075984 1.801547 7 H 2.127198 3.056294 1.074238 2.705396 2.556011 8 H 2.130199 2.437501 1.075984 3.378415 3.756742 9 C 2.879231 3.574054 2.676882 2.676810 2.776966 10 H 3.574029 4.424078 3.199654 3.199426 2.921668 11 C 2.677070 3.199855 2.020539 3.146757 3.448101 12 C 2.676967 3.199611 3.146731 2.020608 2.392446 13 H 2.777145 2.921905 3.448137 2.392449 3.106763 14 H 3.479480 4.042815 4.036376 2.456954 2.545410 15 H 2.777277 2.922216 2.392340 3.448213 4.023114 16 H 3.479748 4.043199 2.457151 4.036509 4.164971 6 7 8 9 10 6 H 0.000000 7 H 3.756518 0.000000 8 H 4.251454 1.801509 0.000000 9 C 3.479339 2.777065 3.479598 0.000000 10 H 4.042631 2.921960 4.043029 1.075852 0.000000 11 C 4.036422 2.392329 2.457156 1.389248 2.121211 12 C 2.456936 3.448131 4.036510 1.389223 2.121168 13 H 2.545390 4.023095 4.165052 2.127362 3.056378 14 H 2.631230 4.164848 4.999930 2.130058 2.437196 15 H 4.164974 3.106650 2.545641 2.127206 3.056287 16 H 4.999951 2.545635 2.631663 2.130209 2.437479 11 12 13 14 15 11 C 0.000000 12 C 2.412347 0.000000 13 H 2.705764 1.074227 0.000000 14 H 3.378381 1.075982 1.801540 0.000000 15 H 1.074242 2.705515 2.556227 3.756626 0.000000 16 H 1.075986 3.378465 3.756875 4.251462 1.801499 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5908014 4.0333160 2.4715191 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7569269728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724671. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.619322421 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50793 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33708 -0.28108 Alpha virt. eigenvalues -- 0.14416 0.20673 0.28001 0.28797 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34108 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41870 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88002 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12129 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28952 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41957 1.43378 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61267 1.62742 1.67689 Alpha virt. eigenvalues -- 1.77721 1.95834 2.00052 2.28252 2.30798 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303680 0.407694 0.438407 0.438495 -0.049717 -0.044496 2 H 0.407694 0.468743 -0.042378 -0.042380 0.002274 -0.002379 3 C 0.438407 -0.042378 5.373090 -0.112871 0.000556 0.003387 4 C 0.438495 -0.042380 -0.112871 5.373114 0.397083 0.387638 5 H -0.049717 0.002274 0.000556 0.397083 0.474357 -0.024069 6 H -0.044496 -0.002379 0.003387 0.387638 -0.024069 0.471773 7 H -0.049750 0.002275 0.397077 0.000555 0.001855 -0.000042 8 H -0.044473 -0.002378 0.387643 0.003386 -0.000042 -0.000062 9 C -0.052627 0.000009 -0.055787 -0.055791 -0.006385 0.001084 10 H 0.000010 0.000004 0.000217 0.000217 0.000398 -0.000016 11 C -0.055766 0.000217 0.093394 -0.018462 0.000460 0.000187 12 C -0.055775 0.000217 -0.018463 0.093282 -0.020989 -0.010560 13 H -0.006381 0.000397 0.000460 -0.020984 0.000958 -0.000563 14 H 0.001083 -0.000016 0.000187 -0.010558 -0.000562 -0.000292 15 H -0.006379 0.000397 -0.020993 0.000461 -0.000005 -0.000011 16 H 0.001082 -0.000016 -0.010556 0.000187 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049750 -0.044473 -0.052627 0.000010 -0.055766 -0.055775 2 H 0.002275 -0.002378 0.000009 0.000004 0.000217 0.000217 3 C 0.397077 0.387643 -0.055787 0.000217 0.093394 -0.018463 4 C 0.000555 0.003386 -0.055791 0.000217 -0.018462 0.093282 5 H 0.001855 -0.000042 -0.006385 0.000398 0.000460 -0.020989 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010560 7 H 0.474423 -0.024073 -0.006384 0.000397 -0.020999 0.000461 8 H -0.024073 0.471765 0.001083 -0.000016 -0.010558 0.000187 9 C -0.006384 0.001083 5.303698 0.407692 0.438399 0.438489 10 H 0.000397 -0.000016 0.407692 0.468740 -0.042380 -0.042385 11 C -0.020999 -0.010558 0.438399 -0.042380 5.373074 -0.112843 12 C 0.000461 0.000187 0.438489 -0.042385 -0.112843 5.373105 13 H -0.000005 -0.000011 -0.049715 0.002274 0.000556 0.397084 14 H -0.000011 0.000000 -0.044501 -0.002379 0.003387 0.387643 15 H 0.000959 -0.000563 -0.049749 0.002275 0.397079 0.000556 16 H -0.000563 -0.000291 -0.044474 -0.002378 0.387646 0.003385 13 14 15 16 1 C -0.006381 0.001083 -0.006379 0.001082 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C 0.000460 0.000187 -0.020993 -0.010556 4 C -0.020984 -0.010558 0.000461 0.000187 5 H 0.000958 -0.000562 -0.000005 -0.000011 6 H -0.000563 -0.000292 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000959 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000291 9 C -0.049715 -0.044501 -0.049749 -0.044474 10 H 0.002274 -0.002379 0.002275 -0.002378 11 C 0.000556 0.003387 0.397079 0.387646 12 C 0.397084 0.387643 0.000556 0.003385 13 H 0.474341 -0.024069 0.001855 -0.000042 14 H -0.024069 0.471767 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474407 -0.024074 16 H -0.000042 -0.000062 -0.024074 0.471756 Mulliken charges: 1 1 C -0.225087 2 H 0.207321 3 C -0.433368 4 C -0.433371 5 H 0.223839 6 H 0.218420 7 H 0.223824 8 H 0.218404 9 C -0.225041 10 H 0.207332 11 C -0.433389 12 C -0.433393 13 H 0.223843 14 H 0.218426 15 H 0.223828 16 H 0.218411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017766 3 C 0.008859 4 C 0.008889 9 C -0.017709 11 C 0.008850 12 C 0.008876 APT charges: 1 1 C -0.373695 2 H 0.467462 3 C -0.980294 4 C -0.980169 5 H 0.401528 6 H 0.531780 7 H 0.401450 8 H 0.531891 9 C -0.373687 10 H 0.467453 11 C -0.980269 12 C -0.980151 13 H 0.401544 14 H 0.531788 15 H 0.401467 16 H 0.531903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093767 3 C -0.046954 4 C -0.046862 9 C 0.093766 11 C -0.046899 12 C -0.046818 Electronic spatial extent (au): = 569.9048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0005 Z= -0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3762 YY= -35.6421 ZZ= -36.8757 XY= -0.0008 XZ= 2.0252 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4115 YY= 3.3226 ZZ= 2.0889 XY= -0.0008 XZ= 2.0252 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= -0.0005 ZZZ= 0.0000 XYY= -0.0009 XXY= 0.0021 XXZ= 0.0005 XZZ= -0.0003 YZZ= -0.0021 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6899 YYYY= -308.2168 ZZZZ= -86.4937 XXXY= -0.0054 XXXZ= 13.2371 YYYX= -0.0019 YYYZ= 0.0011 ZZZX= 2.6526 ZZZY= 0.0003 XXYY= -111.4960 XXZZ= -73.4668 YYZZ= -68.8212 XXYZ= 0.0007 YYXZ= 4.0275 ZZXY= -0.0001 N-N= 2.317569269728D+02 E-N=-1.001854721175D+03 KE= 2.312268311178D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.868 -0.001 69.192 7.395 0.001 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061978 0.000001758 0.000015898 2 1 0.000000557 -0.000002421 0.000003953 3 6 -0.000009146 -0.000000725 -0.000021455 4 6 0.000019507 -0.000005193 0.000051494 5 1 -0.000009324 0.000000335 -0.000004638 6 1 0.000020755 -0.000012277 -0.000023061 7 1 -0.000009626 0.000015901 -0.000002934 8 1 0.000008561 0.000003719 -0.000002986 9 6 -0.000000359 0.000002130 -0.000036187 10 1 0.000001780 -0.000000726 -0.000002696 11 6 0.000045803 0.000005310 0.000036106 12 6 0.000010257 -0.000010116 -0.000038022 13 1 0.000006381 0.000005381 0.000004245 14 1 -0.000019681 -0.000010720 0.000019671 15 1 0.000007096 0.000010749 0.000001674 16 1 -0.000010581 -0.000003105 -0.000001063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061978 RMS 0.000018859 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412653 0.007029 0.277633 2 1 0 1.804441 0.002900 1.279604 3 6 0 0.999758 1.202776 -0.259855 4 6 0 0.954421 -1.209517 -0.253639 5 1 0 0.833506 -1.280346 -1.320325 6 1 0 1.300792 -2.124472 0.196508 7 1 0 0.812367 1.275669 -1.314539 8 1 0 1.300413 2.126983 0.200932 9 6 0 -1.412533 0.006768 -0.277628 10 1 0 -1.804281 0.002545 -1.279621 11 6 0 -1.000054 1.202627 0.259855 12 6 0 -0.954239 -1.209714 0.253645 13 1 0 -0.833310 -1.280599 1.320326 14 1 0 -1.300456 -2.124699 -0.196556 15 1 0 -0.812687 1.275634 1.314539 16 1 0 -1.300856 2.126764 -0.200983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075853 0.000000 3 C 1.374477 2.111197 0.000000 4 C 1.404355 2.131508 2.412727 0.000000 5 H 2.132185 3.057624 2.705204 1.075851 0.000000 6 H 2.135975 2.439769 3.371865 1.076916 1.797690 7 H 2.122451 3.055115 1.073678 2.705889 2.556109 8 H 2.124309 2.435016 1.075583 3.385053 3.760601 9 C 2.879234 3.574060 2.692563 2.661277 2.790801 10 H 3.574035 4.424082 3.216071 3.183107 2.933494 11 C 2.692754 3.216275 2.066240 3.146758 3.467573 12 C 2.661431 3.183290 3.146728 1.974922 2.382939 13 H 2.790976 2.933728 3.467603 2.382940 3.122710 14 H 3.482827 4.043033 4.045625 2.434191 2.555305 15 H 2.763453 2.910401 2.401870 3.428969 4.023120 16 H 3.476418 4.042994 2.479928 4.027383 4.173347 6 7 8 9 10 6 H 0.000000 7 H 3.752703 0.000000 8 H 4.251458 1.805430 0.000000 9 C 3.482689 2.763236 3.476264 0.000000 10 H 4.042850 2.910140 4.042821 1.075860 0.000000 11 C 4.045676 2.401858 2.479931 1.374447 2.111152 12 C 2.434176 3.428881 4.027379 1.404320 2.131443 13 H 2.555285 4.023093 4.173421 2.132199 3.057608 14 H 2.630778 4.156490 4.999932 2.135951 2.439679 15 H 4.156623 3.090768 2.535766 2.122459 3.055107 16 H 4.999958 2.535761 2.632136 2.124318 2.434995 11 12 13 14 15 11 C 0.000000 12 C 2.412784 0.000000 13 H 2.705331 1.075852 0.000000 14 H 3.371892 1.076915 1.797683 0.000000 15 H 1.073682 2.706010 2.556323 3.752812 0.000000 16 H 1.075585 3.385102 3.760732 4.251465 1.805419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5907135 4.0324791 2.4711886 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7557505040 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= -0.000001 0.000008 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724699. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.620546291 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.90D-02 1.22D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.84D-03 2.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 7.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-12 4.29D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 -0.000001466 0.003557308 0.000368732 2 1 0.000050550 0.000131051 -0.000010875 3 6 0.012541334 -0.001226818 -0.002213728 4 6 -0.012660936 -0.002345475 0.001597923 5 1 0.000390313 -0.000067203 0.000248194 6 1 0.000016782 0.000181099 -0.000188797 7 1 -0.000502329 -0.000144232 0.000494376 8 1 0.000067374 -0.000086418 0.000007830 9 6 -0.000061324 0.003558460 -0.000388964 10 1 -0.000048148 0.000132786 0.000012097 11 6 -0.012505186 -0.001222118 0.002228478 12 6 0.012691722 -0.002346798 -0.001584808 13 1 -0.000393143 -0.000062086 -0.000248569 14 1 -0.000015697 0.000182742 0.000185410 15 1 0.000499680 -0.000149149 -0.000495508 16 1 -0.000069525 -0.000093149 -0.000011790 ------------------------------------------------------------------- Cartesian Forces: Max 0.012691722 RMS 0.003794917 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 = 0.000006091 at pt 1 Maximum DWI gradient std dev = 0.024442408 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 0.31436 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412535 0.013553 0.278102 2 1 0 1.806028 0.005596 1.279351 3 6 0 1.022536 1.200117 -0.263252 4 6 0 0.931493 -1.213414 -0.250237 5 1 0 0.841373 -1.282254 -1.321286 6 1 0 1.301515 -2.123193 0.193662 7 1 0 0.800936 1.273110 -1.310404 8 1 0 1.302952 2.127868 0.201966 9 6 0 -1.412490 0.013293 -0.278106 10 1 0 -1.805897 0.005257 -1.279389 11 6 0 -1.022792 1.199949 0.263256 12 6 0 -0.931279 -1.213596 0.250246 13 1 0 -0.841187 -1.282449 1.321297 14 1 0 -1.301128 -2.123421 -0.193702 15 1 0 -0.801255 1.273025 1.310414 16 1 0 -1.303376 2.127621 -0.202018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075825 0.000000 3 C 1.361286 2.102466 0.000000 4 C 1.419857 2.142530 2.415283 0.000000 5 H 2.136208 3.058174 2.704519 1.077037 0.000000 6 H 2.141294 2.442334 3.366154 1.077803 1.792757 7 H 2.117520 3.053462 1.072829 2.706253 2.555708 8 H 2.118521 2.432669 1.075073 3.392143 3.763281 9 C 2.879259 3.575555 2.708897 2.645722 2.801173 10 H 3.575493 4.426415 3.234232 3.168220 2.944059 11 C 2.708980 3.234370 2.112007 3.147575 3.485286 12 C 2.645777 3.168334 3.147552 1.928834 2.369962 13 H 2.801275 2.944244 3.485311 2.369996 3.132772 14 H 3.486148 4.044381 4.055879 2.411619 2.563069 15 H 2.748236 2.899184 2.409969 3.408875 4.019145 16 H 3.475050 4.045472 2.504771 4.019886 4.180904 6 7 8 9 10 6 H 0.000000 7 H 3.748022 0.000000 8 H 4.251069 1.808285 0.000000 9 C 3.486110 2.748096 3.474985 0.000000 10 H 4.044279 2.898964 4.045347 1.075826 0.000000 11 C 4.055924 2.409925 2.504770 1.361283 2.102450 12 C 2.411626 3.408798 4.019888 1.419851 2.142508 13 H 2.563120 4.019117 4.180968 2.136217 3.058172 14 H 2.631312 4.147544 5.001124 2.141278 2.442290 15 H 4.147659 3.071759 2.527271 2.117529 3.053460 16 H 5.001144 2.527218 2.637451 2.118509 2.432629 11 12 13 14 15 11 C 0.000000 12 C 2.415315 0.000000 13 H 2.704577 1.077037 0.000000 14 H 3.366166 1.077803 1.792764 0.000000 15 H 1.072828 2.706316 2.555809 3.748078 0.000000 16 H 1.075073 3.392157 3.763335 4.251051 1.808290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5883141 4.0303138 2.4694163 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7405456696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000001 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000050 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=4724669. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.623966130 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.16D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-03 2.09D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-09 6.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-12 3.63D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009049 0.005629888 0.000700875 2 1 0.000161823 0.000214245 -0.000034563 3 6 0.022677714 -0.001865651 -0.003947879 4 6 -0.022889796 -0.003827398 0.003352894 5 1 0.000529798 -0.000133267 0.000222371 6 1 -0.000087110 0.000255399 -0.000251006 7 1 -0.000829376 -0.000254588 0.000676145 8 1 0.000352490 -0.000018397 -0.000004187 9 6 -0.000005585 0.005630802 -0.000701106 10 1 -0.000163555 0.000214463 0.000034688 11 6 -0.022671120 -0.001875500 0.003945932 12 6 0.022896135 -0.003818944 -0.003352312 13 1 -0.000528989 -0.000132245 -0.000223212 14 1 0.000087720 0.000254943 0.000251836 15 1 0.000830451 -0.000255599 -0.000675423 16 1 -0.000351551 -0.000018150 0.000004948 ------------------------------------------------------------------- Cartesian Forces: Max 0.022896135 RMS 0.006822863 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 = 0.000017063 at pt 18 Maximum DWI gradient std dev = 0.017233317 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 0.62861 # 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 1.412456 0.019135 0.278794 2 1 0 1.808495 0.007761 1.278952 3 6 0 1.045475 1.198192 -0.266946 4 6 0 0.908405 -1.217093 -0.246579 5 1 0 0.846653 -1.283912 -1.320997 6 1 0 1.300380 -2.121655 0.191323 7 1 0 0.790670 1.270515 -1.305818 8 1 0 1.308805 2.128702 0.201857 9 6 0 -1.412422 0.018875 -0.278798 10 1 0 -1.808381 0.007423 -1.278988 11 6 0 -1.045726 1.198015 0.266949 12 6 0 -0.908186 -1.217268 0.246588 13 1 0 -0.846457 -1.284098 1.321006 14 1 0 -1.299988 -2.121886 -0.191354 15 1 0 -0.790979 1.270420 1.305830 16 1 0 -1.309221 2.128456 -0.201901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075776 0.000000 3 C 1.350068 2.095024 0.000000 4 C 1.434693 2.153527 2.419257 0.000000 5 H 2.139485 3.058316 2.703959 1.078263 0.000000 6 H 2.145505 2.444490 3.361007 1.078719 1.787399 7 H 2.112715 3.051484 1.072106 2.706297 2.555085 8 H 2.113513 2.430682 1.074694 3.399377 3.765448 9 C 2.879383 3.577851 2.726204 2.629618 2.808354 10 H 3.577794 4.429994 3.253714 3.153765 2.952713 11 C 2.726272 3.253834 2.158279 3.148823 3.501804 12 C 2.629660 3.153859 3.148802 1.882343 2.353980 13 H 2.808436 2.952870 3.501823 2.354008 3.137961 14 H 3.487457 4.044732 4.065689 2.387194 2.566390 15 H 2.734163 2.890034 2.418968 3.389042 4.013311 16 H 3.476755 4.050978 2.532630 4.014045 4.188606 6 7 8 9 10 6 H 0.000000 7 H 3.742733 0.000000 8 H 4.250378 1.810534 0.000000 9 C 3.487431 2.734042 3.476704 0.000000 10 H 4.044648 2.889842 4.050873 1.075776 0.000000 11 C 4.065728 2.418926 2.532633 1.350066 2.095011 12 C 2.387202 3.388973 4.014046 1.434689 2.153509 13 H 2.566436 4.013283 4.188658 2.139492 3.058315 14 H 2.628374 4.137784 5.002790 2.145494 2.444456 15 H 4.137883 3.053247 2.522796 2.112723 3.051483 16 H 5.002807 2.522744 2.648977 2.113503 2.430649 11 12 13 14 15 11 C 0.000000 12 C 2.419282 0.000000 13 H 2.704003 1.078262 0.000000 14 H 3.361017 1.078719 1.787403 0.000000 15 H 1.072107 2.706348 2.555165 3.742778 0.000000 16 H 1.074695 3.399388 3.765491 4.250365 1.810539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5849582 4.0263043 2.4665454 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7183559556 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= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724613. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.628957932 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.41D-02 1.06D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-09 5.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-12 3.34D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110279 0.006009995 0.001174504 2 1 0.000313360 0.000203253 -0.000058721 3 6 0.029234624 -0.001577444 -0.005335648 4 6 -0.029368068 -0.004499137 0.004765716 5 1 0.000355761 -0.000150093 0.000300799 6 1 -0.000286845 0.000272336 -0.000262139 7 1 -0.000920374 -0.000291325 0.000776941 8 1 0.000880529 0.000032422 -0.000124601 9 6 0.000099424 0.006010294 -0.001174672 10 1 -0.000314975 0.000203309 0.000058988 11 6 -0.029229538 -0.001586613 0.005334654 12 6 0.029372769 -0.004490226 -0.004766285 13 1 -0.000354836 -0.000149243 -0.000300828 14 1 0.000287160 0.000272226 0.000262940 15 1 0.000921220 -0.000292140 -0.000777017 16 1 -0.000879931 0.000032386 0.000125370 ------------------------------------------------------------------- Cartesian Forces: Max 0.029372769 RMS 0.008735627 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 = 0.000017509 at pt 28 Maximum DWI gradient std dev = 0.010884430 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 0.94285 # 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 1.412296 0.023609 0.279740 2 1 0 1.811942 0.009154 1.278370 3 6 0 1.068601 1.197034 -0.270994 4 6 0 0.885332 -1.220422 -0.242603 5 1 0 0.848690 -1.285233 -1.319457 6 1 0 1.297128 -2.120102 0.189427 7 1 0 0.782203 1.268217 -1.301088 8 1 0 1.319198 2.129514 0.200256 9 6 0 -1.412268 0.023350 -0.279743 10 1 0 -1.811841 0.008816 -1.278403 11 6 0 -1.068849 1.196851 0.270996 12 6 0 -0.885111 -1.220590 0.242612 13 1 0 -0.848487 -1.285412 1.319465 14 1 0 -1.296734 -2.120333 -0.189451 15 1 0 -0.782506 1.268116 1.301100 16 1 0 -1.319610 2.129268 -0.200294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075727 0.000000 3 C 1.341029 2.089053 0.000000 4 C 1.448498 2.164214 2.424559 0.000000 5 H 2.141996 3.058104 2.703569 1.079424 0.000000 6 H 2.148701 2.446336 3.356725 1.079652 1.781806 7 H 2.108336 3.049460 1.071533 2.706353 2.554381 8 H 2.109460 2.429209 1.074428 3.406822 3.767148 9 C 2.879442 3.580985 2.744508 2.612913 2.811641 10 H 3.580934 4.434963 3.274704 3.139849 2.958830 11 C 2.744567 3.274811 2.205095 3.150526 3.516708 12 C 2.612946 3.139930 3.150506 1.835729 2.334589 13 H 2.811708 2.958964 3.516720 2.334611 3.137566 14 H 3.486469 4.043894 4.075093 2.360948 2.564595 15 H 2.721971 2.883862 2.429635 3.370092 4.005959 16 H 3.482461 4.060535 2.564685 4.010484 4.196768 6 7 8 9 10 6 H 0.000000 7 H 3.737310 0.000000 8 H 4.249687 1.812245 0.000000 9 C 3.486450 2.721864 3.482419 0.000000 10 H 4.043823 2.883691 4.060444 1.075728 0.000000 11 C 4.075128 2.429595 2.564690 1.341028 2.089043 12 C 2.360956 3.370030 4.010482 1.448494 2.164199 13 H 2.564635 4.005929 4.196809 2.142003 3.058104 14 H 2.621386 4.127952 5.005614 2.148692 2.446309 15 H 4.128039 3.036395 2.524088 2.108342 3.049459 16 H 5.005630 2.524039 2.669035 2.109452 2.429182 11 12 13 14 15 11 C 0.000000 12 C 2.424579 0.000000 13 H 2.703604 1.079424 0.000000 14 H 3.356732 1.079653 1.781810 0.000000 15 H 1.071534 2.706396 2.554446 3.737346 0.000000 16 H 1.074428 3.406831 3.767182 4.249676 1.812249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5807468 4.0201445 2.4625401 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6855193613 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= 0.000000 0.000006 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724640. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.634823667 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.14D-02 9.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.12D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-07 9.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.20D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 -0.000283890 0.005139629 0.001599416 2 1 0.000461245 0.000112513 -0.000087070 3 6 0.032430612 -0.000847977 -0.006269391 4 6 -0.032028614 -0.004350208 0.005684449 5 1 0.000003050 -0.000125622 0.000400031 6 1 -0.000571397 0.000262022 -0.000219367 7 1 -0.000772566 -0.000257867 0.000795959 8 1 0.001562520 0.000067534 -0.000309314 9 6 0.000275548 0.005140006 -0.001599525 10 1 -0.000462697 0.000112526 0.000087374 11 6 -0.032426757 -0.000857017 0.006268468 12 6 0.032032394 -0.004341516 -0.005685008 13 1 -0.000002166 -0.000124862 -0.000400062 14 1 0.000571510 0.000262027 0.000220094 15 1 0.000773335 -0.000258555 -0.000796022 16 1 -0.001562128 0.000067366 0.000309967 ------------------------------------------------------------------- Cartesian Forces: Max 0.032430612 RMS 0.009579814 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 = 0.000014769 at pt 33 Maximum DWI gradient std dev = 0.007883822 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.25707 # 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 1.412012 0.026958 0.280906 2 1 0 1.816370 0.009527 1.277555 3 6 0 1.091974 1.196533 -0.275377 4 6 0 0.862608 -1.223263 -0.238373 5 1 0 0.847420 -1.286148 -1.316890 6 1 0 1.291523 -2.118661 0.188058 7 1 0 0.776124 1.266497 -1.296455 8 1 0 1.335069 2.130256 0.196972 9 6 0 -1.411990 0.026698 -0.280910 10 1 0 -1.816281 0.009189 -1.277585 11 6 0 -1.092219 1.196343 0.275378 12 6 0 -0.862384 -1.223425 0.238382 13 1 0 -0.847210 -1.286321 1.316897 14 1 0 -1.291128 -2.118892 -0.188076 15 1 0 -0.776420 1.266390 1.296467 16 1 0 -1.335477 2.130007 -0.197004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075694 0.000000 3 C 1.334085 2.084546 0.000000 4 C 1.461009 2.174274 2.430923 0.000000 5 H 2.143819 3.057577 2.703379 1.080455 0.000000 6 H 2.151003 2.447784 3.353371 1.080532 1.776281 7 H 2.104490 3.047558 1.071100 2.706643 2.553722 8 H 2.106379 2.428334 1.074267 3.414503 3.768474 9 C 2.879345 3.584887 2.763762 2.595768 2.811006 10 H 3.584841 4.441271 3.297294 3.126555 2.962219 11 C 2.763814 3.297390 2.252560 3.152742 3.529912 12 C 2.595793 3.126623 3.152722 1.789663 2.312192 13 H 2.811060 2.962334 3.529919 2.312211 3.131869 14 H 3.483042 4.041631 4.083973 2.333080 2.557552 15 H 2.712341 2.881427 2.442636 3.352689 3.997742 16 H 3.492838 4.074912 2.601929 4.009702 4.205865 6 7 8 9 10 6 H 0.000000 7 H 3.732118 0.000000 8 H 4.249149 1.813511 0.000000 9 C 3.483027 2.712246 3.492801 0.000000 10 H 4.041571 2.881274 4.074831 1.075695 0.000000 11 C 4.084005 2.442598 2.601935 1.334084 2.084538 12 C 2.333087 3.352632 4.009699 1.461006 2.174261 13 H 2.557586 3.997712 4.205897 2.143824 3.057578 14 H 2.609897 4.118603 5.010033 2.150996 2.447763 15 H 4.118681 3.022190 2.532496 2.104496 3.047558 16 H 5.010048 2.532450 2.699451 2.106372 2.428312 11 12 13 14 15 11 C 0.000000 12 C 2.430940 0.000000 13 H 2.703407 1.080454 0.000000 14 H 3.353377 1.080532 1.776284 0.000000 15 H 1.071101 2.706679 2.553774 3.732148 0.000000 16 H 1.074267 3.414511 3.768501 4.249140 1.813514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5761561 4.0111161 2.4573280 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6399275737 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= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724640. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.640975385 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.89D-02 8.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.35D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-09 6.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.91D-12 2.98D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.000486166 0.003721792 0.001859331 2 1 0.000579513 -0.000025071 -0.000119497 3 6 0.033103131 -0.000150637 -0.006699576 4 6 -0.031432430 -0.003599263 0.006010846 5 1 -0.000370760 -0.000076621 0.000466501 6 1 -0.000841614 0.000224083 -0.000150850 7 1 -0.000470159 -0.000166229 0.000741429 8 1 0.002272794 0.000072128 -0.000509598 9 6 0.000479684 0.003722184 -0.001859399 10 1 -0.000580778 -0.000025092 0.000119795 11 6 -0.033100124 -0.000159260 0.006698798 12 6 0.031435446 -0.003591228 -0.006011396 13 1 0.000371545 -0.000075909 -0.000466518 14 1 0.000841630 0.000224168 0.000151500 15 1 0.000470821 -0.000166848 -0.000741505 16 1 -0.002272534 0.000071804 0.000510138 ------------------------------------------------------------------- Cartesian Forces: Max 0.033103131 RMS 0.009580883 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= -0.0033233722 Current lowest Hessian eigenvalue = 0.0004345607 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011632 at pt 45 Maximum DWI gradient std dev = 0.006454460 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.57128 # 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 1.411598 0.029265 0.282233 2 1 0 1.821760 0.008684 1.276435 3 6 0 1.115742 1.196494 -0.280048 4 6 0 0.840715 -1.225498 -0.234038 5 1 0 0.843210 -1.286582 -1.313626 6 1 0 1.283756 -2.117417 0.187188 7 1 0 0.772891 1.265628 -1.292114 8 1 0 1.357173 2.130762 0.191915 9 6 0 -1.411580 0.029006 -0.282237 10 1 0 -1.821681 0.008346 -1.276463 11 6 0 -1.115985 1.196299 0.280048 12 6 0 -0.840489 -1.225654 0.234046 13 1 0 -0.842994 -1.286749 1.313633 14 1 0 -1.283361 -2.117648 -0.187201 15 1 0 -0.773182 1.265517 1.292125 16 1 0 -1.357580 2.130510 -0.191944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075683 0.000000 3 C 1.328952 2.081344 0.000000 4 C 1.472030 2.183388 2.437991 0.000000 5 H 2.145060 3.056745 2.703372 1.081317 0.000000 6 H 2.152585 2.448717 3.350902 1.081312 1.771104 7 H 2.101216 3.045896 1.070796 2.707366 2.553269 8 H 2.104141 2.428012 1.074195 3.422374 3.769489 9 C 2.879056 3.589479 2.783952 2.578553 2.806887 10 H 3.589438 4.448815 3.321595 3.114061 2.963083 11 C 2.783999 3.321681 2.300938 3.155639 3.541601 12 C 2.578573 3.114119 3.155620 1.745150 2.287759 13 H 2.806931 2.963181 3.541604 2.287774 3.121822 14 H 3.477414 4.037981 4.092414 2.304306 2.545940 15 H 2.705820 2.883331 2.458562 3.337513 3.989470 16 H 3.508336 4.094690 2.645273 4.012114 4.216416 6 7 8 9 10 6 H 0.000000 7 H 3.727507 0.000000 8 H 4.248816 1.814438 0.000000 9 C 3.477403 2.705734 3.508303 0.000000 10 H 4.037930 2.883194 4.094618 1.075684 0.000000 11 C 4.092443 2.458527 2.645279 1.328952 2.081338 12 C 2.304312 3.337461 4.012109 1.472028 2.183376 13 H 2.545967 3.989439 4.216439 2.145065 3.056746 14 H 2.594273 4.110421 5.016486 2.152579 2.448700 15 H 4.110489 3.011417 2.549024 2.101221 3.045895 16 H 5.016501 2.548980 2.741756 2.104136 2.427994 11 12 13 14 15 11 C 0.000000 12 C 2.438005 0.000000 13 H 2.703395 1.081317 0.000000 14 H 3.350907 1.081313 1.771107 0.000000 15 H 1.070797 2.707396 2.553311 3.727531 0.000000 16 H 1.074195 3.422380 3.769511 4.248809 1.814441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5718406 3.9980405 2.4507195 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5768638824 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= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646983088 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.69D-02 7.81D-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= 2.67D-03 1.75D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-07 7.46D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.69D-10 6.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.53D-12 3.01D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622501 0.002296143 0.001915196 2 1 0.000655964 -0.000173274 -0.000153858 3 6 0.032123228 0.000256043 -0.006663985 4 6 -0.028304254 -0.002530342 0.005713256 5 1 -0.000642802 -0.000014866 0.000472592 6 1 -0.001006866 0.000174176 -0.000088782 7 1 -0.000106006 -0.000040718 0.000640174 8 1 0.002896517 0.000033312 -0.000683080 9 6 0.000617484 0.002296494 -0.001915242 10 1 -0.000657035 -0.000173324 0.000154139 11 6 -0.032120824 0.000248035 0.006663364 12 6 0.028306571 -0.002523339 -0.005713786 13 1 0.000643463 -0.000014202 -0.000472598 14 1 0.001006843 0.000174307 0.000089351 15 1 0.000106560 -0.000041292 -0.000640261 16 1 -0.002896341 0.000032847 0.000683520 ------------------------------------------------------------------- Cartesian Forces: Max 0.032123228 RMS 0.008984473 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 = 0.000008717 at pt 33 Maximum DWI gradient std dev = 0.005515633 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.88545 # 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 1.411112 0.030672 0.283650 2 1 0 1.828094 0.006497 1.274940 3 6 0 1.140165 1.196690 -0.284948 4 6 0 0.820302 -1.227034 -0.229834 5 1 0 0.836818 -1.286430 -1.310079 6 1 0 1.274460 -2.116381 0.186654 7 1 0 0.772868 1.265850 -1.288199 8 1 0 1.386104 2.130744 0.185102 9 6 0 -1.411098 0.030413 -0.283654 10 1 0 -1.828024 0.006159 -1.274966 11 6 0 -1.140406 1.196489 0.284948 12 6 0 -0.820074 -1.227185 0.229841 13 1 0 -0.836596 -1.286591 1.310085 14 1 0 -1.274066 -2.116610 -0.186663 15 1 0 -0.773155 1.265733 1.288210 16 1 0 -1.386509 2.130487 -0.185126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075692 0.000000 3 C 1.325261 2.079196 0.000000 4 C 1.481400 2.191252 2.445361 0.000000 5 H 2.145819 3.055587 2.703479 1.082003 0.000000 6 H 2.153582 2.448977 3.349162 1.081970 1.766511 7 H 2.098506 3.044528 1.070608 2.708663 2.553174 8 H 2.102532 2.428070 1.074192 3.430302 3.770193 9 C 2.878664 3.594739 2.805200 2.561877 2.800134 10 H 3.594703 4.457490 3.347782 3.102692 2.961993 11 C 2.805241 3.347858 2.350700 3.159563 3.552240 12 C 2.561893 3.102740 3.159544 1.703566 2.262776 13 H 2.800168 2.962074 3.552239 2.262788 3.108950 14 H 3.470187 4.033269 4.100748 2.275870 2.531223 15 H 2.702876 2.890042 2.477980 3.325274 3.982041 16 H 3.529258 4.120291 2.695556 4.018079 4.228950 6 7 8 9 10 6 H 0.000000 7 H 3.723744 0.000000 8 H 4.248592 1.815135 0.000000 9 C 3.470178 2.702799 3.529229 0.000000 10 H 4.033227 2.889920 4.120227 1.075693 0.000000 11 C 4.100774 2.477947 2.695562 1.325260 2.079191 12 C 2.275875 3.325227 4.018073 1.481398 2.191243 13 H 2.531245 3.982010 4.228966 2.145823 3.055589 14 H 2.575723 4.104188 5.025408 2.153577 2.448964 15 H 4.104247 3.004674 2.574391 2.098510 3.044527 16 H 5.025422 2.574350 2.797222 2.102528 2.428055 11 12 13 14 15 11 C 0.000000 12 C 2.445372 0.000000 13 H 2.703496 1.082002 0.000000 14 H 3.349165 1.081971 1.766513 0.000000 15 H 1.070609 2.708688 2.553206 3.723763 0.000000 16 H 1.074192 3.430308 3.770210 4.248586 1.815137 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5685159 3.9791726 2.4423324 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4849011161 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= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724625. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652557937 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-02 7.10D-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= 2.50D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.68D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.92D-10 6.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-12 3.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576784 0.001139410 0.001786498 2 1 0.000688689 -0.000302359 -0.000184638 3 6 0.030162879 0.000334315 -0.006255483 4 6 -0.023397735 -0.001390393 0.004850537 5 1 -0.000754148 0.000052248 0.000416558 6 1 -0.001017238 0.000129169 -0.000055415 7 1 0.000250477 0.000091631 0.000518690 8 1 0.003349143 -0.000053140 -0.000802462 9 6 0.000572943 0.001139661 -0.001786538 10 1 -0.000689569 -0.000302433 0.000184894 11 6 -0.030160903 0.000327040 0.006255013 12 6 0.023399409 -0.001384686 -0.004851027 13 1 0.000754674 0.000052844 -0.000416557 14 1 0.001017202 0.000129310 0.000055899 15 1 -0.000250025 0.000091095 -0.000518786 16 1 -0.003349015 -0.000053714 0.000802815 ------------------------------------------------------------------- Cartesian Forces: Max 0.030162879 RMS 0.008013921 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 = 0.000006372 at pt 33 Maximum DWI gradient std dev = 0.005025915 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 2.19958 # 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 1.410728 0.031331 0.285077 2 1 0 1.835350 0.002922 1.273030 3 6 0 1.165550 1.196902 -0.290013 4 6 0 0.802202 -1.227801 -0.226077 5 1 0 0.829290 -1.285540 -1.306714 6 1 0 1.264674 -2.115482 0.186165 7 1 0 0.776400 1.267347 -1.284806 8 1 0 1.422202 2.129812 0.176668 9 6 0 -1.410716 0.031073 -0.285080 10 1 0 -1.835289 0.002583 -1.273053 11 6 0 -1.165790 1.196694 0.290012 12 6 0 -0.801974 -1.227948 0.226084 13 1 0 -0.829063 -1.285696 1.306721 14 1 0 -1.264280 -2.115711 -0.186169 15 1 0 -0.776682 1.267226 1.284816 16 1 0 -1.422606 2.129549 -0.176689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075715 0.000000 3 C 1.322647 2.077817 0.000000 4 C 1.488958 2.197588 2.452610 0.000000 5 H 2.146164 3.054074 2.703566 1.082518 0.000000 6 H 2.154049 2.448384 3.347904 1.082498 1.762683 7 H 2.096339 3.043463 1.070520 2.710597 2.553529 8 H 2.101310 2.428243 1.074236 3.438047 3.770490 9 C 2.878476 3.600756 2.827778 2.546616 2.791923 10 H 3.600724 4.467228 3.376062 3.092954 2.959793 11 C 2.827815 3.376130 2.402410 3.165047 3.562495 12 C 2.546628 3.092994 3.165028 1.666682 2.239154 13 H 2.791949 2.959860 3.562489 2.239162 3.095186 14 H 3.462301 4.028098 4.109533 2.249517 2.515520 15 H 2.704011 2.901950 2.501459 3.316750 3.976404 16 H 3.555773 4.151928 2.753402 4.027904 4.243916 6 7 8 9 10 6 H 0.000000 7 H 3.720981 0.000000 8 H 4.248227 1.815712 0.000000 9 C 3.462295 2.703942 3.555748 0.000000 10 H 4.028062 2.901842 4.151872 1.075715 0.000000 11 C 4.109556 2.501428 2.753408 1.322647 2.077813 12 C 2.249520 3.316708 4.027897 1.488957 2.197581 13 H 2.515537 3.976374 4.243926 2.146167 3.054077 14 H 2.556216 4.100787 5.037191 2.154044 2.448374 15 H 4.100839 3.002503 2.609049 2.096342 3.043463 16 H 5.037204 2.609012 2.866669 2.101307 2.428231 11 12 13 14 15 11 C 0.000000 12 C 2.452619 0.000000 13 H 2.703579 1.082517 0.000000 14 H 3.347906 1.082498 1.762685 0.000000 15 H 1.070521 2.710617 2.553552 3.720995 0.000000 16 H 1.074236 3.438052 3.770503 4.248221 1.815714 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5668689 3.9522753 2.4315801 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3432394430 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= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724655. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.657534626 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.39D-02 6.50D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 6.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 5.90D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252645 0.000338258 0.001522467 2 1 0.000682419 -0.000392734 -0.000204441 3 6 0.027678212 0.000177599 -0.005584326 4 6 -0.017572092 -0.000367546 0.003596174 5 1 -0.000709923 0.000119081 0.000314724 6 1 -0.000876773 0.000098610 -0.000058571 7 1 0.000557489 0.000206825 0.000395542 8 1 0.003578185 -0.000178737 -0.000855522 9 6 0.000249751 0.000338348 -0.001522510 10 1 -0.000683117 -0.000392828 0.000204671 11 6 -0.027676549 0.000171110 0.005583987 12 6 0.017573198 -0.000363255 -0.003596605 13 1 0.000710313 0.000119583 -0.000314720 14 1 0.000876738 0.000098731 0.000058967 15 1 -0.000557130 0.000206329 -0.000395642 16 1 -0.003578077 -0.000179376 0.000855804 ------------------------------------------------------------------- Cartesian Forces: Max 0.027678212 RMS 0.006885221 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 = 0.000004340 at pt 33 Maximum DWI gradient std dev = 0.004926720 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 = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 2.51361 # 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 1.410766 0.031398 0.286424 2 1 0 1.843462 -0.001965 1.270742 3 6 0 1.192080 1.196944 -0.295138 4 6 0 0.787322 -1.227771 -0.223118 5 1 0 0.821800 -1.283736 -1.304001 6 1 0 1.255684 -2.114608 0.185326 7 1 0 0.783802 1.270193 -1.282025 8 1 0 1.465154 2.127550 0.166949 9 6 0 -1.410757 0.031139 -0.286428 10 1 0 -1.843408 -0.002305 -1.270763 11 6 0 -1.192318 1.196730 0.295137 12 6 0 -0.787092 -1.227915 0.223124 13 1 0 -0.821570 -1.283886 1.304007 14 1 0 -1.255291 -2.114835 -0.185326 15 1 0 -0.784080 1.270066 1.282034 16 1 0 -1.465557 2.127279 -0.166968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320808 2.076934 0.000000 4 C 1.494597 2.202192 2.459321 0.000000 5 H 2.146138 3.052217 2.703457 1.082880 0.000000 6 H 2.153976 2.446809 3.346829 1.082899 1.759744 7 H 2.094691 3.042676 1.070515 2.713139 2.554306 8 H 2.100258 2.428231 1.074300 3.445256 3.770207 9 C 2.879088 3.607743 2.852006 2.533854 2.783642 10 H 3.607716 4.477974 3.406498 3.085461 2.957449 11 C 2.852038 3.406557 2.456376 3.172660 3.573041 12 C 2.533862 3.085493 3.172642 1.636433 2.218955 13 H 2.783661 2.957502 3.573033 2.218961 3.082591 14 H 3.454956 4.023260 4.119413 2.227235 2.501293 15 H 2.709777 2.919275 2.529433 3.312700 3.973454 16 H 3.587689 4.189307 2.818685 4.041655 4.261440 6 7 8 9 10 6 H 0.000000 7 H 3.719230 0.000000 8 H 4.247366 1.816267 0.000000 9 C 3.454952 2.709715 3.587666 0.000000 10 H 4.023231 2.919180 4.189257 1.075742 0.000000 11 C 4.119434 2.529405 2.818691 1.320808 2.076931 12 C 2.227238 3.312661 4.041647 1.494596 2.202185 13 H 2.501305 3.973424 4.261443 2.146140 3.052219 14 H 2.538184 4.101105 5.052004 2.153973 2.446802 15 H 4.101150 3.005437 2.652875 2.094693 3.042676 16 H 5.052017 2.652841 2.949672 2.100256 2.428222 11 12 13 14 15 11 C 0.000000 12 C 2.459328 0.000000 13 H 2.703466 1.082880 0.000000 14 H 3.346831 1.082899 1.759745 0.000000 15 H 1.070515 2.713155 2.554321 3.719240 0.000000 16 H 1.074300 3.445259 3.770216 4.247362 1.816268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674644 3.9152268 2.4178315 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1249416118 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= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.661867034 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-02 6.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 5.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-12 2.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000371925 -0.000128840 0.001183941 2 1 0.000646793 -0.000436083 -0.000207099 3 6 0.024978417 -0.000076412 -0.004762015 4 6 -0.011869635 0.000414805 0.002236331 5 1 -0.000565958 0.000179085 0.000195876 6 1 -0.000643480 0.000082623 -0.000091704 7 1 0.000793041 0.000286754 0.000281724 8 1 0.003566425 -0.000320126 -0.000842556 9 6 -0.000374058 -0.000128958 -0.001183989 10 1 -0.000647326 -0.000436191 0.000207299 11 6 -0.024977001 -0.000082114 0.004761778 12 6 0.011870267 0.000417751 -0.002236682 13 1 0.000566222 0.000179479 -0.000195873 14 1 0.000643449 0.000082706 0.000092011 15 1 -0.000792762 0.000286304 -0.000281821 16 1 -0.003566320 -0.000320782 0.000842779 ------------------------------------------------------------------- Cartesian Forces: Max 0.024978417 RMS 0.005809441 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 = 0.000002426 at pt 33 Maximum DWI gradient std dev = 0.005025111 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31391 NET REACTION COORDINATE UP TO THIS POINT = 2.82752 # 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 1.411664 0.031029 0.287595 2 1 0 1.852261 -0.007903 1.268223 3 6 0 1.219617 1.196695 -0.300154 4 6 0 0.776212 -1.226988 -0.221201 5 1 0 0.815311 -1.280892 -1.302274 6 1 0 1.248582 -2.113662 0.183748 7 1 0 0.795178 1.274253 -1.279936 8 1 0 1.513456 2.123688 0.156557 9 6 0 -1.411657 0.030771 -0.287598 10 1 0 -1.852213 -0.008245 -1.268242 11 6 0 -1.219853 1.196475 0.300153 12 6 0 -0.775982 -1.227129 0.221208 13 1 0 -0.815077 -1.281038 1.302280 14 1 0 -1.248189 -2.113888 -0.183744 15 1 0 -0.795452 1.274120 1.279945 16 1 0 -1.513858 2.123408 -0.156573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.319511 2.076319 0.000000 4 C 1.498426 2.205092 2.465174 0.000000 5 H 2.145800 3.050118 2.702989 1.083122 0.000000 6 H 2.153388 2.444327 3.345664 1.083193 1.757694 7 H 2.093517 3.042115 1.070578 2.716153 2.555322 8 H 2.099227 2.427811 1.074357 3.451559 3.769186 9 C 2.881318 3.615969 2.878045 2.524508 2.776583 10 H 3.615946 4.489630 3.438781 3.080625 2.955753 11 C 2.878074 3.438833 2.512247 3.182650 3.584274 12 C 2.524513 3.080651 3.182634 1.614012 2.203656 13 H 2.776596 2.955795 3.584262 2.203660 3.072762 14 H 3.449297 4.019473 4.130808 2.210474 2.490587 15 H 2.720551 2.941786 2.561877 3.313474 3.973727 16 H 3.624088 4.231228 2.889861 4.058788 4.280996 6 7 8 9 10 6 H 0.000000 7 H 3.718321 0.000000 8 H 4.245707 1.816859 0.000000 9 C 3.449294 2.720497 3.624068 0.000000 10 H 4.019451 2.941703 4.231184 1.075766 0.000000 11 C 4.130827 2.561851 2.889866 1.319510 2.076317 12 C 2.210476 3.313440 4.058778 1.498425 2.205087 13 H 2.490595 3.973698 4.280994 2.145801 3.050121 14 H 2.523671 4.105665 5.069471 2.153385 2.444323 15 H 4.105702 3.013818 2.704593 2.093518 3.042114 16 H 5.069483 2.704562 3.043466 2.099225 2.427805 11 12 13 14 15 11 C 0.000000 12 C 2.465180 0.000000 13 H 2.702994 1.083122 0.000000 14 H 3.345664 1.083193 1.757695 0.000000 15 H 1.070578 2.716164 2.555331 3.718327 0.000000 16 H 1.074357 3.451562 3.769191 4.245703 1.816861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5706040 3.8673132 2.4007997 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8104480918 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= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.665609932 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.21D-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= 2.15D-03 1.50D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.08D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.01D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.19D-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 0.001192935 -0.000348789 0.000834764 2 1 0.000594985 -0.000437217 -0.000191576 3 6 0.022288658 -0.000312513 -0.003901248 4 6 -0.007283530 0.000918874 0.001076507 5 1 -0.000401346 0.000225111 0.000091511 6 1 -0.000406551 0.000074876 -0.000138066 7 1 0.000948283 0.000323013 0.000184500 8 1 0.003345439 -0.000441223 -0.000774062 9 6 -0.001194472 -0.000349130 -0.000834807 10 1 -0.000595377 -0.000437331 0.000191744 11 6 -0.022287456 -0.000317472 0.003901080 12 6 0.007283798 0.000920725 -0.001076773 13 1 0.000401506 0.000225396 -0.000091512 14 1 0.000406525 0.000074921 0.000138290 15 1 -0.000948070 0.000322613 -0.000184588 16 1 -0.003345328 -0.000441854 0.000774236 ------------------------------------------------------------------- Cartesian Forces: Max 0.022288658 RMS 0.004930314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000848 at pt 33 Maximum DWI gradient std dev = 0.005249491 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31390 NET REACTION COORDINATE UP TO THIS POINT = 3.14143 # 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 1.413808 0.030369 0.288514 2 1 0 1.861517 -0.014527 1.265685 3 6 0 1.247756 1.196123 -0.304871 4 6 0 0.768591 -1.225567 -0.220330 5 1 0 0.810153 -1.277022 -1.301592 6 1 0 1.243671 -2.112622 0.181187 7 1 0 0.810233 1.279164 -1.278560 8 1 0 1.564632 2.118276 0.146249 9 6 0 -1.413803 0.030110 -0.288518 10 1 0 -1.861475 -0.014870 -1.265702 11 6 0 -1.247992 1.195897 0.304870 12 6 0 -0.768361 -1.225706 0.220336 13 1 0 -0.809917 -1.277164 1.301598 14 1 0 -1.243279 -2.112848 -0.181181 15 1 0 -0.810505 1.279025 1.278568 16 1 0 -1.565033 2.117986 -0.146262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.318583 2.075818 0.000000 4 C 1.500867 2.206660 2.470087 0.000000 5 H 2.145252 3.047978 2.702110 1.083283 0.000000 6 H 2.152412 2.441285 3.344258 1.083413 1.756360 7 H 2.092728 3.041712 1.070697 2.719423 2.556290 8 H 2.098176 2.426958 1.074376 3.456783 3.767430 9 C 2.885888 3.625639 2.905813 2.518773 2.771442 10 H 3.625619 4.502065 3.472322 3.078285 2.954980 11 C 2.905839 3.472367 2.569152 3.194672 3.596110 12 C 2.518776 3.078306 3.194656 1.598877 2.193309 13 H 2.771450 2.955013 3.596096 2.193312 3.066142 14 H 3.445882 4.016980 4.143651 2.199186 2.484051 15 H 2.736223 2.968694 2.598190 3.318618 3.977076 16 H 3.663423 4.275798 2.964249 4.078068 4.301439 6 7 8 9 10 6 H 0.000000 7 H 3.717922 0.000000 8 H 4.243198 1.817499 0.000000 9 C 3.445881 2.736176 3.663404 0.000000 10 H 4.016962 2.968622 4.275760 1.075790 0.000000 11 C 4.143667 2.598167 2.964253 1.318583 2.075817 12 C 2.199188 3.318587 4.078058 1.500867 2.206656 13 H 2.484056 3.977048 4.301432 2.145253 3.047981 14 H 2.513212 4.114231 5.088613 2.152410 2.441283 15 H 4.114262 3.027489 2.761840 2.092729 3.041712 16 H 5.088624 2.761813 3.143305 2.098174 2.426953 11 12 13 14 15 11 C 0.000000 12 C 2.470091 0.000000 13 H 2.702111 1.083283 0.000000 14 H 3.344257 1.083413 1.756361 0.000000 15 H 1.070697 2.719432 2.556293 3.717924 0.000000 16 H 1.074376 3.456785 3.767432 4.243195 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762485 3.8100645 2.3808332 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4024035781 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= 0.000000 -0.000090 0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724517. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.668863131 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-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= 2.09D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 4.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-12 2.54D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.002008028 -0.000434901 0.000527212 2 1 0.000538850 -0.000412361 -0.000164007 3 6 0.019757667 -0.000481277 -0.003099704 4 6 -0.004245253 0.001199216 0.000273293 5 1 -0.000275688 0.000253637 0.000019214 6 1 -0.000234441 0.000068465 -0.000180831 7 1 0.001027186 0.000320672 0.000109305 8 1 0.002994423 -0.000511171 -0.000668702 9 6 -0.002009110 -0.000435435 -0.000527238 10 1 -0.000539125 -0.000412474 0.000164141 11 6 -0.019756656 -0.000485565 0.003099578 12 6 0.004245265 0.001200306 -0.000273482 13 1 0.000275768 0.000253831 -0.000019218 14 1 0.000234420 0.000068484 0.000180984 15 1 -0.001027025 0.000320321 -0.000109381 16 1 -0.002994309 -0.000511747 0.000668835 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757667 RMS 0.004261212 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000102 at pt 79 Maximum DWI gradient std dev = 0.005697405 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 3.45545 # 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 1.417365 0.029506 0.289157 2 1 0 1.871041 -0.021556 1.263298 3 6 0 1.276132 1.195253 -0.309158 4 6 0 0.763510 -1.223623 -0.220314 5 1 0 0.805995 -1.272229 -1.301789 6 1 0 1.240428 -2.111539 0.177584 7 1 0 0.828394 1.284500 -1.277821 8 1 0 1.616364 2.111627 0.136642 9 6 0 -1.417361 0.029246 -0.289161 10 1 0 -1.871003 -0.021901 -1.263314 11 6 0 -1.276365 1.195021 0.309156 12 6 0 -0.763280 -1.223761 0.220320 13 1 0 -0.805759 -1.272368 1.301794 14 1 0 -1.240036 -2.111764 -0.177575 15 1 0 -0.828663 1.284356 1.277828 16 1 0 -1.616763 2.111329 -0.136653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 C 1.317913 2.075370 0.000000 4 C 1.502471 2.207418 2.474195 0.000000 5 H 2.144619 3.046010 2.700891 1.083400 0.000000 6 H 2.151238 2.438129 3.342614 1.083590 1.755482 7 H 2.092204 3.041411 1.070861 2.722722 2.556939 8 H 2.097163 2.425837 1.074354 3.461022 3.765137 9 C 2.893116 3.636798 2.935111 2.516072 2.768134 10 H 3.636781 4.515159 3.506613 3.077766 2.954847 11 C 2.935134 3.506652 2.626320 3.208001 3.608142 12 C 2.516074 3.077783 3.207986 1.589102 2.186730 13 H 2.768138 2.954872 3.608128 2.186732 3.062090 14 H 3.444511 4.015456 4.157497 2.191990 2.480911 15 H 2.756222 2.999002 2.637541 3.327071 3.982795 16 H 3.704219 4.321324 3.039374 4.098122 4.321546 6 7 8 9 10 6 H 0.000000 7 H 3.717668 0.000000 8 H 4.240063 1.818170 0.000000 9 C 3.444511 2.756180 3.704202 0.000000 10 H 4.015442 2.998940 4.321290 1.075816 0.000000 11 C 4.157511 2.637521 3.039377 1.317913 2.075369 12 C 2.191991 3.327044 4.098112 1.502471 2.207416 13 H 2.480915 3.982768 4.321537 2.144620 3.046012 14 H 2.505762 4.125961 5.108306 2.151237 2.438129 15 H 4.125987 3.045846 2.822205 2.092205 3.041411 16 H 5.108316 2.822181 3.244658 2.097162 2.425834 11 12 13 14 15 11 C 0.000000 12 C 2.474198 0.000000 13 H 2.700890 1.083399 0.000000 14 H 3.342612 1.083590 1.755483 0.000000 15 H 1.070861 2.722728 2.556938 3.717668 0.000000 16 H 1.074354 3.461024 3.765137 4.240060 1.818171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841810 3.7463376 2.3587080 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9230686995 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= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724517. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.671714766 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.11D-02 5.05D-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= 2.03D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-07 4.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.11D-10 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-12 2.45D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.002638284 -0.000472856 0.000285859 2 1 0.000483589 -0.000379027 -0.000133587 3 6 0.017449575 -0.000589786 -0.002410094 4 6 -0.002514677 0.001347899 -0.000212784 5 1 -0.000204063 0.000267507 -0.000023482 6 1 -0.000139940 0.000060785 -0.000212594 7 1 0.001045072 0.000294349 0.000057246 8 1 0.002601080 -0.000526603 -0.000548857 9 6 -0.002639029 -0.000473525 -0.000285858 10 1 -0.000483775 -0.000379135 0.000133691 11 6 -0.017448730 -0.000593485 0.002409992 12 6 0.002514520 0.001348516 0.000212656 13 1 0.000204088 0.000267632 0.000023476 14 1 0.000139924 0.000060792 0.000212691 15 1 -0.001044952 0.000294045 -0.000057308 16 1 -0.002600966 -0.000527110 0.000548953 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449575 RMS 0.003737141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006135073 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 3.76962 # 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 1.422270 0.028464 0.289539 2 1 0 1.880688 -0.028888 1.261145 3 6 0 1.304541 1.194121 -0.312960 4 6 0 0.759975 -1.221217 -0.220953 5 1 0 0.802260 -1.266599 -1.302668 6 1 0 1.238068 -2.110472 0.172948 7 1 0 0.849061 1.289938 -1.277596 8 1 0 1.667220 2.104103 0.128093 9 6 0 -1.422267 0.028203 -0.289543 10 1 0 -1.880654 -0.029236 -1.261159 11 6 0 -1.304773 1.193883 0.312958 12 6 0 -0.759745 -1.221354 0.220958 13 1 0 -0.802023 -1.266736 1.302674 14 1 0 -1.237676 -2.110698 -0.172937 15 1 0 -0.849328 1.289788 1.277602 16 1 0 -1.667617 2.103794 -0.128103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317431 2.074971 0.000000 4 C 1.503642 2.207773 2.477676 0.000000 5 H 2.143997 3.044351 2.699436 1.083492 0.000000 6 H 2.150017 2.435185 3.340788 1.083746 1.754848 7 H 2.091841 3.041178 1.071057 2.725864 2.557089 8 H 2.096269 2.424670 1.074304 3.464488 3.762561 9 C 2.902882 3.649302 2.965703 2.515538 2.766126 10 H 3.649287 4.528765 3.541349 3.078274 2.954796 11 C 2.965723 3.541383 2.683336 3.221949 3.619919 12 C 2.515539 3.078287 3.221935 1.582666 2.182508 13 H 2.766128 2.954815 3.619904 2.182509 3.059662 14 H 3.444591 4.014314 4.171846 2.187256 2.479946 15 H 2.779813 3.031859 2.679214 3.337764 3.990069 16 H 3.745507 4.366785 3.113744 4.117952 4.340444 6 7 8 9 10 6 H 0.000000 7 H 3.717283 0.000000 8 H 4.236605 1.818847 0.000000 9 C 3.444591 2.779776 3.745491 0.000000 10 H 4.014303 3.031804 4.366756 1.075851 0.000000 11 C 4.171859 2.679196 3.113746 1.317431 2.074971 12 C 2.187256 3.337740 4.117941 1.503642 2.207771 13 H 2.479948 3.990045 4.340433 2.143997 3.044354 14 H 2.499788 4.139936 5.127727 2.150016 2.435186 15 H 4.139958 3.068153 2.884006 2.091841 3.041178 16 H 5.127736 2.883985 3.344663 2.096268 2.424669 11 12 13 14 15 11 C 0.000000 12 C 2.477678 0.000000 13 H 2.699434 1.083492 0.000000 14 H 3.340786 1.083746 1.754848 0.000000 15 H 1.071058 2.725868 2.557085 3.717282 0.000000 16 H 1.074304 3.464489 3.762559 4.236603 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942314 3.6788742 2.3352350 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3997768555 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= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.674225814 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-02 4.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-05 8.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-08 4.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 3.96D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.36D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.64D-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 0.003009638 -0.000499404 0.000109902 2 1 0.000428850 -0.000346992 -0.000106269 3 6 0.015372636 -0.000659252 -0.001840877 4 6 -0.001605063 0.001429182 -0.000501422 5 1 -0.000172399 0.000272888 -0.000047678 6 1 -0.000098750 0.000053053 -0.000234955 7 1 0.001021351 0.000258542 0.000024334 8 1 0.002224146 -0.000505865 -0.000432731 9 6 -0.003010138 -0.000500141 -0.000109873 10 1 -0.000428969 -0.000347090 0.000106348 11 6 -0.015371930 -0.000662441 0.001840790 12 6 0.001604803 0.001429520 0.000501335 13 1 0.000172389 0.000272965 0.000047672 14 1 0.000098737 0.000053056 0.000235011 15 1 -0.001021263 0.000258280 -0.000024383 16 1 -0.002224037 -0.000506301 0.000432796 ------------------------------------------------------------------- Cartesian Forces: Max 0.015372636 RMS 0.003299712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 69 Maximum DWI gradient std dev = 0.006333749 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 4.08386 # 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 1.428312 0.027237 0.289691 2 1 0 1.890300 -0.036533 1.259250 3 6 0 1.332890 1.192750 -0.316269 4 6 0 0.757286 -1.218368 -0.222136 5 1 0 0.798445 -1.260141 -1.304120 6 1 0 1.236007 -2.109450 0.167245 7 1 0 0.871757 1.295304 -1.277762 8 1 0 1.716559 2.095966 0.120762 9 6 0 -1.428310 0.026974 -0.289695 10 1 0 -1.890269 -0.036883 -1.259262 11 6 0 -1.333121 1.192506 0.316267 12 6 0 -0.757056 -1.218504 0.222142 13 1 0 -0.798208 -1.260277 1.304126 14 1 0 -1.235615 -2.109676 -0.167233 15 1 0 -0.872022 1.295147 1.277767 16 1 0 -1.716955 2.095648 -0.120771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 C 1.317086 2.074633 0.000000 4 C 1.504585 2.207931 2.480659 0.000000 5 H 2.143434 3.043063 2.697806 1.083572 0.000000 6 H 2.148815 2.432604 3.338817 1.083890 1.754337 7 H 2.091568 3.040995 1.071275 2.728735 2.556632 8 H 2.095534 2.423612 1.074242 3.467361 3.759877 9 C 2.914787 3.662846 2.997327 2.516400 2.764808 10 H 3.662833 4.542643 3.576309 3.079136 2.954243 11 C 2.997344 3.576339 2.740021 3.236045 3.631075 12 C 2.516400 3.079147 3.236033 1.578168 2.179631 13 H 2.764808 2.954258 3.631060 2.179631 3.058144 14 H 3.445531 4.012994 4.186340 2.183826 2.480246 15 H 2.806320 3.066617 2.722696 3.349942 3.998262 16 H 3.786755 4.411683 3.186690 4.137009 4.357622 6 7 8 9 10 6 H 0.000000 7 H 3.716594 0.000000 8 H 4.233038 1.819511 0.000000 9 C 3.445532 2.806287 3.786740 0.000000 10 H 4.012986 3.066570 4.411657 1.075892 0.000000 11 C 4.186351 2.722679 3.186692 1.317086 2.074633 12 C 2.183827 3.349921 4.136999 1.504585 2.207930 13 H 2.480247 3.998240 4.357611 2.143434 3.043065 14 H 2.494151 4.155500 5.146425 2.148814 2.432605 15 H 4.155518 3.093784 2.946306 2.091569 3.040995 16 H 5.146434 2.946287 3.441998 2.095534 2.423611 11 12 13 14 15 11 C 0.000000 12 C 2.480661 0.000000 13 H 2.697803 1.083572 0.000000 14 H 3.338814 1.083891 1.754338 0.000000 15 H 1.071276 2.728737 2.556626 3.716591 0.000000 16 H 1.074242 3.467362 3.759875 4.233036 1.819512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063184 3.6097188 2.3110694 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 228.8553469375 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= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724429. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.676439725 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 4.64D-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= 1.94D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.43D-08 3.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.45D-10 3.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 2.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 9.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 0.003136991 -0.000520209 -0.000013201 2 1 0.000372938 -0.000318488 -0.000083478 3 6 0.013515078 -0.000702581 -0.001379843 4 6 -0.001129203 0.001467791 -0.000690113 5 1 -0.000162537 0.000274760 -0.000062322 6 1 -0.000083172 0.000046921 -0.000252262 7 1 0.000973164 0.000222294 0.000004662 8 1 0.001889119 -0.000468510 -0.000329842 9 6 -0.003137319 -0.000520960 0.000013254 10 1 -0.000373009 -0.000318575 0.000083536 11 6 -0.013514487 -0.000705332 0.001379766 12 6 0.001128886 0.001467971 0.000690052 13 1 0.000162505 0.000274807 0.000062316 14 1 0.000083162 0.000046924 0.000252290 15 1 -0.000973101 0.000222067 -0.000004700 16 1 -0.001889016 -0.000468880 0.000329884 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515078 RMS 0.002918239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000571 at pt 69 Maximum DWI gradient std dev = 0.006342971 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 4.39814 # 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 1.435227 0.025813 0.289644 2 1 0 1.899663 -0.044525 1.257629 3 6 0 1.361133 1.191153 -0.319095 4 6 0 0.755035 -1.215087 -0.223841 5 1 0 0.794202 -1.252794 -1.306120 6 1 0 1.233958 -2.108471 0.160368 7 1 0 0.896152 1.300528 -1.278235 8 1 0 1.764194 2.087373 0.114712 9 6 0 -1.435226 0.025549 -0.289647 10 1 0 -1.899632 -0.044877 -1.257640 11 6 0 -1.361363 1.190902 0.319093 12 6 0 -0.754806 -1.215223 0.223846 13 1 0 -0.793967 -1.252928 1.306126 14 1 0 -1.233566 -2.108697 -0.160357 15 1 0 -0.896415 1.300367 1.278240 16 1 0 -1.764588 2.087046 -0.114720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074360 0.000000 4 C 1.505377 2.207973 2.483228 0.000000 5 H 2.142944 3.042165 2.696016 1.083644 0.000000 6 H 2.147647 2.430436 3.336701 1.084029 1.753898 7 H 2.091350 3.040857 1.071504 2.731297 2.555509 8 H 2.094959 2.422725 1.074177 3.469764 3.757175 9 C 2.928323 3.677017 3.029707 2.518084 2.763643 10 H 3.677006 4.556448 3.611264 3.079836 2.952653 11 C 3.029723 3.611291 2.796296 3.250031 3.641350 12 C 2.518083 3.079845 3.250020 1.574815 2.177530 13 H 2.763643 2.952665 3.641337 2.177530 3.057141 14 H 3.446896 4.011062 4.200794 2.181078 2.481368 15 H 2.835201 3.102774 2.767658 3.363189 4.006960 16 H 3.827664 4.455746 3.257995 4.155056 4.372799 6 7 8 9 10 6 H 0.000000 7 H 3.715504 0.000000 8 H 4.229461 1.820144 0.000000 9 C 3.446896 2.835172 3.827651 0.000000 10 H 4.011054 3.102732 4.455722 1.075939 0.000000 11 C 4.200804 2.767643 3.257996 1.316841 2.074360 12 C 2.181078 3.363170 4.155047 1.505377 2.207972 13 H 2.481369 4.006940 4.372787 2.142944 3.042167 14 H 2.488280 4.172310 5.164226 2.147647 2.430438 15 H 4.172326 3.122316 3.008657 2.091350 3.040857 16 H 5.164234 3.008640 3.536233 2.094958 2.422725 11 12 13 14 15 11 C 0.000000 12 C 2.483228 0.000000 13 H 2.696012 1.083644 0.000000 14 H 3.336699 1.084029 1.753898 0.000000 15 H 1.071505 2.731298 2.555502 3.715501 0.000000 16 H 1.074178 3.469765 3.757172 4.229459 1.820145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203730 3.5402642 2.2866874 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 228.3058152005 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= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724289. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.678391334 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 4.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.00D-08 3.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.18D-10 3.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.99D-12 2.22D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.003075257 -0.000531326 -0.000098093 2 1 0.000315255 -0.000292537 -0.000064480 3 6 0.011861084 -0.000725300 -0.001010237 4 6 -0.000867241 0.001469556 -0.000830638 5 1 -0.000162534 0.000275299 -0.000071866 6 1 -0.000076460 0.000042922 -0.000267324 7 1 0.000913051 0.000189498 -0.000006821 8 1 0.001600916 -0.000426333 -0.000242712 9 6 -0.003075466 -0.000532049 0.000098160 10 1 -0.000315293 -0.000292611 0.000064524 11 6 -0.011860585 -0.000727675 0.001010170 12 6 0.000866901 0.001469647 0.000830594 13 1 0.000162488 0.000275328 0.000071861 14 1 0.000076452 0.000042925 0.000267334 15 1 -0.000913007 0.000189300 0.000006791 16 1 -0.001600820 -0.000426646 0.000242737 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861084 RMS 0.002578987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000547 at pt 68 Maximum DWI gradient std dev = 0.006287661 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.71243 # 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 1.442744 0.024188 0.289419 2 1 0 1.908508 -0.052877 1.256308 3 6 0 1.389247 1.189340 -0.321459 4 6 0 0.752994 -1.211397 -0.226094 5 1 0 0.789297 -1.244467 -1.308692 6 1 0 1.231832 -2.107525 0.152164 7 1 0 0.922049 1.305603 -1.278971 8 1 0 1.810131 2.078410 0.109970 9 6 0 -1.442742 0.023922 -0.289422 10 1 0 -1.908479 -0.053231 -1.256318 11 6 0 -1.389476 1.189084 0.321456 12 6 0 -0.752767 -1.211533 0.226099 13 1 0 -0.789064 -1.244601 1.308698 14 1 0 -1.231441 -2.107751 -0.152152 15 1 0 -0.922311 1.305436 1.278974 16 1 0 -1.810523 2.078075 -0.109978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074147 0.000000 4 C 1.506047 2.207917 2.485448 0.000000 5 H 2.142530 3.041668 2.694065 1.083712 0.000000 6 H 2.146514 2.428703 3.334429 1.084163 1.753513 7 H 2.091170 3.040758 1.071737 2.733573 2.553696 8 H 2.094518 2.422015 1.074114 3.471788 3.754493 9 C 2.942972 3.691349 3.062579 2.520175 2.762196 10 H 3.691339 4.569757 3.645948 3.079959 2.949539 11 C 3.062593 3.645972 2.852129 3.263786 3.650563 12 C 2.520175 3.079967 3.263776 1.572194 2.175921 13 H 2.762194 2.949549 3.650550 2.175921 3.056461 14 H 3.448392 4.008185 4.215148 2.178738 2.483189 15 H 2.866060 3.139915 2.813923 3.377326 4.015922 16 H 3.868037 4.498765 3.327626 4.172017 4.385802 6 7 8 9 10 6 H 0.000000 7 H 3.713968 0.000000 8 H 4.225904 1.820736 0.000000 9 C 3.448393 2.866034 3.868025 0.000000 10 H 4.008178 3.139877 4.498744 1.075988 0.000000 11 C 4.215157 2.813910 3.327628 1.316667 2.074147 12 C 2.178738 3.377309 4.172009 1.506047 2.207916 13 H 2.483189 4.015903 4.385791 2.142530 3.041670 14 H 2.482000 4.190253 5.181101 2.146514 2.428705 15 H 4.190267 3.153529 3.070879 2.091170 3.040758 16 H 5.181108 3.070863 3.627328 2.094518 2.422015 11 12 13 14 15 11 C 0.000000 12 C 2.485449 0.000000 13 H 2.694061 1.083711 0.000000 14 H 3.334427 1.084163 1.753513 0.000000 15 H 1.071738 2.733573 2.553688 3.713964 0.000000 16 H 1.074114 3.471788 3.754490 4.225902 1.820736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6362865 3.4714519 2.2624251 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 227.7616699093 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= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.680110637 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 4.32D-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= 1.87D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.61D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.95D-15 1.03D-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 0.002884919 -0.000529559 -0.000157320 2 1 0.000256657 -0.000267821 -0.000048414 3 6 0.010394020 -0.000731163 -0.000716516 4 6 -0.000713059 0.001438127 -0.000942909 5 1 -0.000166164 0.000274669 -0.000077744 6 1 -0.000071733 0.000040930 -0.000280674 7 1 0.000849032 0.000161003 -0.000013466 8 1 0.001355819 -0.000384610 -0.000170450 9 6 -0.002885047 -0.000530230 0.000157393 10 1 -0.000256674 -0.000267882 0.000048447 11 6 -0.010393595 -0.000733216 0.000716458 12 6 0.000712719 0.001438173 0.000942875 13 1 0.000166112 0.000274690 0.000077740 14 1 0.000071727 0.000040935 0.000280673 15 1 -0.000849001 0.000160828 0.000013443 16 1 -0.001355732 -0.000384874 0.000170463 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394020 RMS 0.002275519 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000510 at pt 68 Maximum DWI gradient std dev = 0.006256957 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.02673 # 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 1.450612 0.022369 0.289030 2 1 0 1.916542 -0.061577 1.255325 3 6 0 1.417214 1.187325 -0.323383 4 6 0 0.751029 -1.207330 -0.228940 5 1 0 0.783565 -1.235075 -1.311871 6 1 0 1.229635 -2.106596 0.142473 7 1 0 0.949348 1.310539 -1.279960 8 1 0 1.854428 2.069131 0.106558 9 6 0 -1.450611 0.022102 -0.289033 10 1 0 -1.916513 -0.061933 -1.255334 11 6 0 -1.417441 1.187063 0.323380 12 6 0 -0.750802 -1.207465 0.228945 13 1 0 -0.783333 -1.235209 1.311876 14 1 0 -1.229244 -2.106822 -0.142462 15 1 0 -0.949610 1.310366 1.279963 16 1 0 -1.854818 2.068787 -0.106566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.316543 2.073983 0.000000 4 C 1.506608 2.207761 2.487386 0.000000 5 H 2.142195 3.041583 2.691959 1.083775 0.000000 6 H 2.145414 2.427423 3.331985 1.084293 1.753181 7 H 2.091022 3.040697 1.071970 2.735623 2.551206 8 H 2.094182 2.421454 1.074052 3.473506 3.751862 9 C 2.958251 3.705369 3.095697 2.522366 2.760114 10 H 3.705360 4.582108 3.680069 3.079155 2.944466 11 C 3.095710 3.680091 2.907503 3.277261 3.658583 12 C 2.522365 3.079162 3.277252 1.570081 2.174663 13 H 2.760113 2.944475 3.658572 2.174663 3.056013 14 H 3.449821 4.004098 4.229405 2.176705 2.485731 15 H 2.898611 3.177682 2.861418 3.392308 4.025018 16 H 3.907708 4.540523 3.395611 4.187881 4.396513 6 7 8 9 10 6 H 0.000000 7 H 3.711966 0.000000 8 H 4.222363 1.821281 0.000000 9 C 3.449821 2.898587 3.907698 0.000000 10 H 4.004092 3.177648 4.540504 1.076041 0.000000 11 C 4.229413 2.861405 3.395612 1.316543 2.073983 12 C 2.176705 3.392293 4.187873 1.506608 2.207761 13 H 2.485731 4.025000 4.396502 2.142195 3.041585 14 H 2.475333 4.209337 5.197078 2.145414 2.427425 15 H 4.209349 3.187357 3.132927 2.091022 3.040697 16 H 5.197085 3.132912 3.715363 2.094182 2.421454 11 12 13 14 15 11 C 0.000000 12 C 2.487387 0.000000 13 H 2.691955 1.083775 0.000000 14 H 3.331982 1.084293 1.753181 0.000000 15 H 1.071970 2.735624 2.551199 3.711962 0.000000 16 H 1.074052 3.473506 3.751859 4.222361 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539130 3.4039374 2.2385247 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 227.2298083753 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= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.681624262 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 4.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-10 3.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-12 2.09D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.002617754 -0.000514408 -0.000199851 2 1 0.000198981 -0.000243540 -0.000034973 3 6 0.009096786 -0.000724403 -0.000485742 4 6 -0.000617032 0.001379730 -0.001031266 5 1 -0.000170223 0.000272262 -0.000080027 6 1 -0.000067234 0.000040759 -0.000291475 7 1 0.000785576 0.000136320 -0.000017081 8 1 0.001148001 -0.000345341 -0.000111310 9 6 -0.002617828 -0.000515011 0.000199922 10 1 -0.000198984 -0.000243588 0.000034998 11 6 -0.009096423 -0.000726179 0.000485692 12 6 0.000616707 0.001379756 0.001031240 13 1 0.000170168 0.000272279 0.000080024 14 1 0.000067228 0.000040764 0.000291469 15 1 -0.000785554 0.000136164 0.000017063 16 1 -0.001147922 -0.000345563 0.000111317 ------------------------------------------------------------------- Cartesian Forces: Max 0.009096786 RMS 0.002004182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 68 Maximum DWI gradient std dev = 0.006313223 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.34104 # 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 1.458610 0.020369 0.288482 2 1 0 1.923477 -0.070582 1.254717 3 6 0 1.445019 1.185115 -0.324895 4 6 0 0.749049 -1.202921 -0.232416 5 1 0 0.776890 -1.224564 -1.315678 6 1 0 1.227397 -2.105668 0.131173 7 1 0 0.978005 1.315342 -1.281215 8 1 0 1.897151 2.059569 0.104487 9 6 0 -1.458609 0.020100 -0.288485 10 1 0 -1.923449 -0.070940 -1.254725 11 6 0 -1.445246 1.184849 0.324892 12 6 0 -0.748824 -1.203057 0.232421 13 1 0 -0.776660 -1.224696 1.315683 14 1 0 -1.227006 -2.105893 -0.131162 15 1 0 -0.978266 1.315164 1.281217 16 1 0 -1.897538 2.059217 -0.104494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073855 0.000000 4 C 1.507067 2.207496 2.489106 0.000000 5 H 2.141946 3.041919 2.689721 1.083835 0.000000 6 H 2.144351 2.426614 3.329356 1.084419 1.752906 7 H 2.090905 3.040667 1.072198 2.737526 2.548089 8 H 2.093922 2.421006 1.073993 3.474980 3.749318 9 C 2.973729 3.718630 3.128841 2.524417 2.757131 10 H 3.718622 4.593054 3.713332 3.077132 2.937072 11 C 3.128853 3.713351 2.962407 3.290436 3.665328 12 C 2.524417 3.077139 3.290428 1.568343 2.173678 13 H 2.757130 2.937080 3.665317 2.173678 3.055745 14 H 3.451033 3.998587 4.243582 2.174950 2.489060 15 H 2.932641 3.215760 2.910124 3.408146 4.034185 16 H 3.946526 4.580793 3.461982 4.202658 4.404855 6 7 8 9 10 6 H 0.000000 7 H 3.709494 0.000000 8 H 4.218825 1.821777 0.000000 9 C 3.451033 2.932619 3.946516 0.000000 10 H 3.998582 3.215729 4.580776 1.076096 0.000000 11 C 4.243589 2.910112 3.461984 1.316454 2.073855 12 C 2.174950 3.408132 4.202651 1.507067 2.207496 13 H 2.489060 4.034170 4.404846 2.141945 3.041920 14 H 2.468383 4.229604 5.212194 2.144351 2.426616 15 H 4.229615 3.223826 3.194817 2.090905 3.040667 16 H 5.212200 3.194804 3.800440 2.093922 2.421006 11 12 13 14 15 11 C 0.000000 12 C 2.489106 0.000000 13 H 2.689718 1.083835 0.000000 14 H 3.329354 1.084419 1.752906 0.000000 15 H 1.072198 2.737526 2.548082 3.709490 0.000000 16 H 1.073993 3.474980 3.749315 4.218823 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6730963 3.3381860 2.2151669 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 226.7149954219 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= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724231. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.682956119 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.81D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.94D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-10 3.42D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 2.03D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002314037 -0.000486992 -0.000231018 2 1 0.000144461 -0.000219358 -0.000024328 3 6 0.007952377 -0.000709364 -0.000307626 4 6 -0.000553888 0.001301931 -0.001094039 5 1 -0.000172820 0.000267399 -0.000078412 6 1 -0.000063050 0.000042281 -0.000298458 7 1 0.000724703 0.000114575 -0.000018406 8 1 0.000971938 -0.000309279 -0.000063823 9 6 -0.002314076 -0.000487521 0.000231084 10 1 -0.000144457 -0.000219394 0.000024347 11 6 -0.007952064 -0.000710902 0.000307585 12 6 0.000553586 0.001301953 0.001094017 13 1 0.000172766 0.000267416 0.000078410 14 1 0.000063044 0.000042286 0.000298450 15 1 -0.000724688 0.000114435 0.000018392 16 1 -0.000971868 -0.000309466 0.000063826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952377 RMS 0.001762289 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000421 at pt 68 Maximum DWI gradient std dev = 0.006524429 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.65534 # 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 1.466554 0.018211 0.287777 2 1 0 1.929073 -0.079823 1.254511 3 6 0 1.472647 1.182717 -0.326029 4 6 0 0.746994 -1.198210 -0.236540 5 1 0 0.769214 -1.212918 -1.320105 6 1 0 1.225146 -2.104716 0.118208 7 1 0 1.007988 1.320004 -1.282756 8 1 0 1.938364 2.049752 0.103740 9 6 0 -1.466553 0.017940 -0.287779 10 1 0 -1.929044 -0.080182 -1.254518 11 6 0 -1.472873 1.182445 0.326026 12 6 0 -0.746770 -1.198345 0.236545 13 1 0 -0.768987 -1.213050 1.320110 14 1 0 -1.224755 -2.104941 -0.118197 15 1 0 -1.008248 1.319820 1.282757 16 1 0 -1.938749 2.049392 -0.103748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073750 0.000000 4 C 1.507432 2.207109 2.490661 0.000000 5 H 2.141785 3.042667 2.687392 1.083893 0.000000 6 H 2.143327 2.426291 3.326533 1.084541 1.752690 7 H 2.090818 3.040664 1.072419 2.739359 2.544426 8 H 2.093713 2.420631 1.073938 3.476264 3.746900 9 C 2.989043 3.730750 3.161814 2.526150 2.753064 10 H 3.730742 4.602206 3.745465 3.073670 2.927113 11 C 3.161824 3.745483 3.016830 3.303303 3.670758 12 C 2.526150 3.073675 3.303295 1.566888 2.172919 13 H 2.753063 2.927120 3.670749 2.172919 3.055618 14 H 3.451917 3.991499 4.257684 2.173468 2.493232 15 H 2.967965 3.253868 2.960039 3.424852 4.043393 16 H 3.984354 4.619358 3.526777 4.216369 4.410811 6 7 8 9 10 6 H 0.000000 7 H 3.706557 0.000000 8 H 4.215269 1.822224 0.000000 9 C 3.451918 2.967946 3.984345 0.000000 10 H 3.991494 3.253840 4.619343 1.076155 0.000000 11 C 4.257690 2.960029 3.526778 1.316385 2.073750 12 C 2.173468 3.424840 4.216363 1.507432 2.207109 13 H 2.493232 4.043379 4.410803 2.141785 3.042669 14 H 2.461281 4.251069 5.226476 2.143326 2.426293 15 H 4.251079 3.262984 3.256594 2.090818 3.040664 16 H 5.226481 3.256582 3.882660 2.093713 2.420631 11 12 13 14 15 11 C 0.000000 12 C 2.490662 0.000000 13 H 2.687388 1.083893 0.000000 14 H 3.326531 1.084541 1.752690 0.000000 15 H 1.072419 2.739359 2.544419 3.706554 0.000000 16 H 1.073938 3.476264 3.746897 4.215268 1.822224 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6936966 3.2745164 2.1924844 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 226.2205910636 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= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.684127655 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700308. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.94D-02 4.07D-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= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.64D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-10 3.30D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-12 1.97D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.84D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.002003672 -0.000448963 -0.000253364 2 1 0.000095251 -0.000195214 -0.000016802 3 6 0.006944438 -0.000689671 -0.000174101 4 6 -0.000508873 0.001211798 -0.001127960 5 1 -0.000172691 0.000259561 -0.000072727 6 1 -0.000059629 0.000045325 -0.000300411 7 1 0.000666941 0.000094933 -0.000017634 8 1 0.000822910 -0.000276746 -0.000026976 9 6 -0.002003690 -0.000449418 0.000253421 10 1 -0.000095244 -0.000195240 0.000016817 11 6 -0.006944166 -0.000691003 0.000174067 12 6 0.000508598 0.001211823 0.001127941 13 1 0.000172638 0.000259579 0.000072726 14 1 0.000059622 0.000045330 0.000300403 15 1 -0.000666928 0.000094807 0.000017623 16 1 -0.000822848 -0.000276903 0.000026977 ------------------------------------------------------------------- Cartesian Forces: Max 0.006944438 RMS 0.001547375 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 = 0.000000375 at pt 68 Maximum DWI gradient std dev = 0.006985292 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 5.96964 # 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 1.474298 0.015923 0.286914 2 1 0 1.933167 -0.089211 1.254711 3 6 0 1.500082 1.180130 -0.326828 4 6 0 0.744824 -1.193230 -0.241291 5 1 0 0.760545 -1.200174 -1.325103 6 1 0 1.222893 -2.103708 0.103617 7 1 0 1.039250 1.324493 -1.284601 8 1 0 1.978142 2.039698 0.104258 9 6 0 -1.474297 0.015650 -0.286917 10 1 0 -1.933138 -0.089571 -1.254718 11 6 0 -1.500306 1.179853 0.326825 12 6 0 -0.744600 -1.193365 0.241296 13 1 0 -0.760320 -1.200305 1.325108 14 1 0 -1.222502 -2.103933 -0.103606 15 1 0 -1.039510 1.324303 1.284602 16 1 0 -1.978524 2.039330 -0.104265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076218 0.000000 3 C 1.316329 2.073658 0.000000 4 C 1.507709 2.206591 2.492101 0.000000 5 H 2.141714 3.043801 2.685017 1.083948 0.000000 6 H 2.142344 2.426459 3.323508 1.084657 1.752535 7 H 2.090761 3.040683 1.072630 2.741188 2.540327 8 H 2.093534 2.420293 1.073887 3.477398 3.744648 9 C 3.003914 3.741447 3.194454 2.527443 2.747832 10 H 3.741441 4.609289 3.776257 3.068643 2.914502 11 C 3.194463 3.776273 3.070763 3.315853 3.674893 12 C 2.527443 3.068649 3.315847 1.565654 2.172352 13 H 2.747831 2.914508 3.674885 2.172352 3.055593 14 H 3.452394 3.982760 4.271693 2.172258 2.498261 15 H 3.004408 3.291766 3.011148 3.442407 4.052622 16 H 4.021092 4.656054 3.590050 4.229048 4.414446 6 7 8 9 10 6 H 0.000000 7 H 3.703165 0.000000 8 H 4.211676 1.822626 0.000000 9 C 3.452394 3.004390 4.021084 0.000000 10 H 3.982756 3.291741 4.656040 1.076218 0.000000 11 C 4.271698 3.011139 3.590051 1.316329 2.073658 12 C 2.172258 3.442396 4.229042 1.507708 2.206590 13 H 2.498261 4.052609 4.414438 2.141713 3.043803 14 H 2.454159 4.273684 5.239943 2.142344 2.426461 15 H 4.273692 3.304852 3.318316 2.090761 3.040683 16 H 5.239947 3.318304 3.962157 2.093534 2.420293 11 12 13 14 15 11 C 0.000000 12 C 2.492101 0.000000 13 H 2.685014 1.083948 0.000000 14 H 3.323506 1.084657 1.752535 0.000000 15 H 1.072631 2.741188 2.540322 3.703162 0.000000 16 H 1.073887 3.477398 3.744645 4.211674 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156077 3.2131124 2.1705627 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 225.7487339030 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= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724117. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.685157856 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700244. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-02 4.07D-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= 1.74D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.03D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.22D-12 1.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.54D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.001707803 -0.000402039 -0.000267769 2 1 0.000053082 -0.000171185 -0.000012568 3 6 0.006057482 -0.000667821 -0.000078698 4 6 -0.000472408 0.001115011 -0.001130225 5 1 -0.000168994 0.000248409 -0.000063194 6 1 -0.000057245 0.000049558 -0.000296383 7 1 0.000612020 0.000076769 -0.000014860 8 1 0.000696895 -0.000247828 -0.000000004 9 6 -0.001707809 -0.000402425 0.000267819 10 1 -0.000053074 -0.000171202 0.000012579 11 6 -0.006057245 -0.000668976 0.000078672 12 6 0.000472162 0.001115042 0.001130207 13 1 0.000168943 0.000248428 0.000063193 14 1 0.000057237 0.000049564 0.000296375 15 1 -0.000612010 0.000076655 0.000014852 16 1 -0.000696840 -0.000247961 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.006057482 RMS 0.001356870 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000332 at pt 69 Maximum DWI gradient std dev = 0.007807303 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 6.28395 # 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 1.481748 0.013544 0.285900 2 1 0 1.935703 -0.098634 1.255296 3 6 0 1.527315 1.177347 -0.327350 4 6 0 0.742519 -1.188014 -0.246612 5 1 0 0.750962 -1.186428 -1.330577 6 1 0 1.220629 -2.102602 0.087545 7 1 0 1.071714 1.328753 -1.286761 8 1 0 2.016589 2.029417 0.105916 9 6 0 -1.481747 0.013270 -0.285902 10 1 0 -1.935673 -0.098995 -1.255302 11 6 0 -1.527539 1.177064 0.327347 12 6 0 -0.742296 -1.188149 0.246617 13 1 0 -0.750740 -1.186558 1.330582 14 1 0 -1.220238 -2.102827 -0.087534 15 1 0 -1.071974 1.328556 1.286761 16 1 0 -2.016970 2.029042 -0.105924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076284 0.000000 3 C 1.316279 2.073567 0.000000 4 C 1.507903 2.205938 2.493463 0.000000 5 H 2.141724 3.045266 2.682652 1.084000 0.000000 6 H 2.141402 2.427109 3.320280 1.084768 1.752436 7 H 2.090733 3.040718 1.072830 2.743063 2.535929 8 H 2.093369 2.419963 1.073840 3.478418 3.742591 9 C 3.018155 3.750570 3.226647 2.528237 2.741461 10 H 3.750564 4.614179 3.805579 3.062046 2.899341 11 C 3.226655 3.805593 3.124222 3.328090 3.677822 12 C 2.528237 3.062051 3.328085 1.564593 2.171949 13 H 2.741461 2.899348 3.677815 2.171949 3.055630 14 H 3.452421 3.972398 4.285569 2.171314 2.504111 15 H 3.041788 3.329261 3.063417 3.460743 4.061860 16 H 4.056696 4.690794 3.651900 4.240757 4.415934 6 7 8 9 10 6 H 0.000000 7 H 3.699336 0.000000 8 H 4.208025 1.822984 0.000000 9 C 3.452421 3.041772 4.056689 0.000000 10 H 3.972394 3.329238 4.690781 1.076284 0.000000 11 C 4.285574 3.063408 3.651901 1.316279 2.073567 12 C 2.171314 3.460733 4.240752 1.507903 2.205938 13 H 2.504111 4.061848 4.415927 2.141724 3.045268 14 H 2.447138 4.297316 5.252611 2.141402 2.427111 15 H 4.297324 3.349390 3.380063 2.090733 3.040718 16 H 5.252614 3.380052 4.039118 2.093369 2.419963 11 12 13 14 15 11 C 0.000000 12 C 2.493463 0.000000 13 H 2.682649 1.084000 0.000000 14 H 3.320278 1.084768 1.752436 0.000000 15 H 1.072830 2.743063 2.535924 3.699333 0.000000 16 H 1.073840 3.478418 3.742589 4.208023 1.822984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387674 3.1540200 2.1494331 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 225.3002489862 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= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686063159 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.91D-02 4.07D-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= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-12 1.85D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-15 9.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001440000 -0.000347909 -0.000274415 2 1 0.000019059 -0.000147413 -0.000011438 3 6 0.005276830 -0.000645213 -0.000015954 4 6 -0.000438051 0.001015734 -0.001099618 5 1 -0.000161283 0.000233808 -0.000050544 6 1 -0.000055844 0.000054433 -0.000285799 7 1 0.000559347 0.000059697 -0.000010371 8 1 0.000590393 -0.000222392 0.000017886 9 6 -0.001440001 -0.000348234 0.000274456 10 1 -0.000019051 -0.000147423 0.000011447 11 6 -0.005276620 -0.000646212 0.000015933 12 6 0.000437833 0.001015770 0.001099602 13 1 0.000161236 0.000233828 0.000050545 14 1 0.000055834 0.000054439 0.000285792 15 1 -0.000559337 0.000059593 0.000010365 16 1 -0.000590345 -0.000222505 -0.000017885 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276830 RMS 0.001187993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000292 at pt 69 Maximum DWI gradient std dev = 0.009075136 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 6.59826 # 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 1.488859 0.011121 0.284747 2 1 0 1.936731 -0.107966 1.256222 3 6 0 1.554359 1.174353 -0.327673 4 6 0 0.740083 -1.182590 -0.252398 5 1 0 0.740623 -1.171831 -1.336391 6 1 0 1.218330 -2.101352 0.070250 7 1 0 1.105277 1.332704 -1.289242 8 1 0 2.053854 2.018913 0.108522 9 6 0 -1.488858 0.010845 -0.284749 10 1 0 -1.936701 -0.108327 -1.256227 11 6 0 -1.554582 1.174065 0.327670 12 6 0 -0.739862 -1.182725 0.252403 13 1 0 -0.740403 -1.171960 1.336396 14 1 0 -1.217939 -2.101577 -0.070239 15 1 0 -1.105536 1.332501 1.289242 16 1 0 -2.054232 2.018531 -0.108530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.316229 2.073469 0.000000 4 C 1.508024 2.205157 2.494773 0.000000 5 H 2.141803 3.046987 2.680347 1.084047 0.000000 6 H 2.140499 2.428213 3.316852 1.084871 1.752385 7 H 2.090731 3.040761 1.073017 2.745016 2.531381 8 H 2.093204 2.419617 1.073798 3.479350 3.740749 9 C 3.031686 3.758107 3.258338 2.528539 2.734092 10 H 3.758101 4.616911 3.833403 3.053994 2.881931 11 C 3.258345 3.833416 3.177261 3.340028 3.679714 12 C 2.528539 3.053999 3.340023 1.563669 2.171686 13 H 2.734091 2.881937 3.679707 2.171686 3.055688 14 H 3.451994 3.960547 4.299259 2.170615 2.510684 15 H 3.079926 3.366219 3.116804 3.479748 4.071109 16 H 4.091193 4.723592 3.712491 4.251596 4.415571 6 7 8 9 10 6 H 0.000000 7 H 3.695096 0.000000 8 H 4.204302 1.823301 0.000000 9 C 3.451994 3.079911 4.091186 0.000000 10 H 3.960544 3.366198 4.723581 1.076353 0.000000 11 C 4.299263 3.116796 3.712492 1.316229 2.073469 12 C 2.170615 3.479739 4.251592 1.508024 2.205157 13 H 2.510684 4.071099 4.415565 2.141803 3.046988 14 H 2.440317 4.321757 5.264506 2.140499 2.428215 15 H 4.321764 3.396509 3.441948 2.090731 3.040761 16 H 5.264510 3.441938 4.113816 2.093204 2.419617 11 12 13 14 15 11 C 0.000000 12 C 2.494773 0.000000 13 H 2.680345 1.084046 0.000000 14 H 3.316850 1.084871 1.752385 0.000000 15 H 1.073017 2.745016 2.531377 3.695093 0.000000 16 H 1.073798 3.479350 3.740747 4.204300 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631620 3.0971484 2.1290685 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 224.8745244946 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= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.686857427 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700118. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-02 4.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-10 2.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-12 1.79D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.99D-15 9.33D-09. 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 0.001207217 -0.000288182 -0.000273381 2 1 -0.000006513 -0.000124048 -0.000012787 3 6 0.004588564 -0.000622469 0.000019063 4 6 -0.000401594 0.000916829 -0.001037256 5 1 -0.000149549 0.000215867 -0.000035987 6 1 -0.000055066 0.000059190 -0.000268570 7 1 0.000508388 0.000043502 -0.000004763 8 1 0.000500230 -0.000200057 0.000027728 9 6 -0.001207217 -0.000288454 0.000273415 10 1 0.000006520 -0.000124053 0.000012793 11 6 -0.004588376 -0.000623333 -0.000019080 12 6 0.000401402 0.000916867 0.001037241 13 1 0.000149506 0.000215886 0.000035987 14 1 0.000055055 0.000059196 0.000268564 15 1 -0.000508379 0.000043409 0.000004759 16 1 -0.000500188 -0.000200152 -0.000027726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588564 RMS 0.001037852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000256 at pt 69 Maximum DWI gradient std dev = 0.010813107 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 6.91257 # 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 1.495635 0.008707 0.283475 2 1 0 1.936396 -0.117059 1.257435 3 6 0 1.581246 1.171129 -0.327890 4 6 0 0.737539 -1.176982 -0.258510 5 1 0 0.729755 -1.156585 -1.342378 6 1 0 1.215962 -2.099909 0.052088 7 1 0 1.139825 1.336241 -1.292057 8 1 0 2.090121 2.008184 0.111822 9 6 0 -1.495633 0.008429 -0.283476 10 1 0 -1.936364 -0.117420 -1.257440 11 6 0 -1.581468 1.170836 0.327887 12 6 0 -0.737319 -1.177116 0.258515 13 1 0 -0.729538 -1.156712 1.342383 14 1 0 -1.215572 -2.100134 -0.052078 15 1 0 -1.140084 1.336032 1.292056 16 1 0 -2.090498 2.007795 -0.111829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316177 2.073358 0.000000 4 C 1.508082 2.204265 2.496052 0.000000 5 H 2.141932 3.048873 2.678147 1.084088 0.000000 6 H 2.139630 2.429729 3.313232 1.084967 1.752368 7 H 2.090752 3.040808 1.073188 2.747060 2.526830 8 H 2.093033 2.419240 1.073761 3.480216 3.739125 9 C 3.044522 3.764170 3.289533 2.528415 2.725964 10 H 3.764165 4.617669 3.859793 3.044715 2.862738 11 C 3.289540 3.859805 3.229985 3.351701 3.680818 12 C 2.528415 3.044719 3.351696 1.562857 2.171540 13 H 2.725964 2.862743 3.680812 2.171540 3.055728 14 H 3.451151 3.947443 4.312704 2.170131 2.517827 15 H 3.118660 3.402558 3.171286 3.499280 4.080401 16 H 4.124677 4.754551 3.772054 4.261703 4.413771 6 7 8 9 10 6 H 0.000000 7 H 3.690480 0.000000 8 H 4.200494 1.823580 0.000000 9 C 3.451151 3.118647 4.124672 0.000000 10 H 3.947440 3.402539 4.754541 1.076423 0.000000 11 C 4.312708 3.171279 3.772056 1.316177 2.073358 12 C 2.170131 3.499272 4.261699 1.508082 2.204264 13 H 2.517827 4.080392 4.413766 2.141932 3.048874 14 H 2.433764 4.346735 5.275675 2.139630 2.429731 15 H 4.346742 3.446103 3.504136 2.090752 3.040808 16 H 5.275678 3.504127 4.186597 2.093033 2.419240 11 12 13 14 15 11 C 0.000000 12 C 2.496052 0.000000 13 H 2.678145 1.084088 0.000000 14 H 3.313230 1.084967 1.752368 0.000000 15 H 1.073188 2.747060 2.526826 3.690478 0.000000 16 H 1.073761 3.480216 3.739124 4.200493 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888246 3.0422855 2.1093861 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 224.4695465266 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= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723943. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.687552124 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700012. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 4.09D-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= 1.62D-03 9.67D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-10 2.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-12 1.73D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.71D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001010669 -0.000224454 -0.000264902 2 1 -0.000024049 -0.000101235 -0.000015703 3 6 0.003979608 -0.000599759 0.000031063 4 6 -0.000360893 0.000820108 -0.000946729 5 1 -0.000134211 0.000195016 -0.000021034 6 1 -0.000054316 0.000063014 -0.000245199 7 1 0.000458738 0.000028103 0.000001182 8 1 0.000423654 -0.000180256 0.000030804 9 6 -0.001010672 -0.000224681 0.000264929 10 1 0.000024054 -0.000101236 0.000015707 11 6 -0.003979440 -0.000600505 -0.000031075 12 6 0.000360724 0.000820147 0.000946715 13 1 0.000134173 0.000195035 0.000021035 14 1 0.000054305 0.000063021 0.000245194 15 1 -0.000458728 0.000028019 -0.000001185 16 1 -0.000423616 -0.000180337 -0.000030803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979608 RMS 0.000903641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000226 at pt 69 Maximum DWI gradient std dev = 0.012975376 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.22690 # 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 1.502114 0.006365 0.282117 2 1 0 1.934893 -0.125745 1.258891 3 6 0 1.608034 1.167644 -0.328118 4 6 0 0.734931 -1.171209 -0.264777 5 1 0 0.718641 -1.140928 -1.348355 6 1 0 1.213491 -2.098225 0.033496 7 1 0 1.175255 1.339229 -1.295241 8 1 0 2.125608 1.997226 0.115505 9 6 0 -1.502112 0.006086 -0.282118 10 1 0 -1.934861 -0.126107 -1.258895 11 6 0 -1.608254 1.167346 0.328115 12 6 0 -0.734712 -1.171343 0.264782 13 1 0 -0.718428 -1.141054 1.348359 14 1 0 -1.213101 -2.098449 -0.033486 15 1 0 -1.175514 1.339014 1.295240 16 1 0 -2.125982 1.996830 -0.115513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076494 0.000000 3 C 1.316121 2.073232 0.000000 4 C 1.508092 2.203286 2.497310 0.000000 5 H 2.142090 3.050835 2.676081 1.084123 0.000000 6 H 2.138788 2.431602 3.309431 1.085055 1.752371 7 H 2.090794 3.040853 1.073343 2.749189 2.522400 8 H 2.092852 2.418824 1.073727 3.481031 3.737707 9 C 3.056752 3.768964 3.320292 2.527981 2.717397 10 H 3.768960 4.616735 3.884873 3.034518 2.842347 11 C 3.320298 3.884884 3.282553 3.363165 3.681457 12 C 2.527981 3.034521 3.363161 1.562141 2.171490 13 H 2.717397 2.842352 3.681452 2.171490 3.055721 14 H 3.449962 3.933404 4.325850 2.169816 2.525342 15 H 3.157857 3.438236 3.226886 3.519186 4.089808 16 H 4.157299 4.783828 3.830877 4.271250 4.411043 6 7 8 9 10 6 H 0.000000 7 H 3.685525 0.000000 8 H 4.196594 1.823824 0.000000 9 C 3.449962 3.157845 4.157294 0.000000 10 H 3.933401 3.438220 4.783819 1.076494 0.000000 11 C 4.325853 3.226880 3.830879 1.316121 2.073232 12 C 2.169816 3.519179 4.271246 1.508092 2.203285 13 H 2.525342 4.089800 4.411039 2.142089 3.050836 14 H 2.427517 4.371945 5.286183 2.138788 2.431604 15 H 4.371951 3.498100 3.566850 2.090794 3.040853 16 H 5.286186 3.566842 4.257862 2.092852 2.418824 11 12 13 14 15 11 C 0.000000 12 C 2.497310 0.000000 13 H 2.676079 1.084123 0.000000 14 H 3.309429 1.085056 1.752371 0.000000 15 H 1.073343 2.749189 2.522397 3.685523 0.000000 16 H 1.073727 3.481031 3.737706 4.196593 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158284 2.9891330 2.0902610 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 224.0821818364 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= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.688156700 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699898. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 4.10D-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= 1.58D-03 9.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-12 1.67D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.42D-15 9.42D-09. 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 0.000847269 -0.000158215 -0.000249595 2 1 -0.000034721 -0.000079091 -0.000019166 3 6 0.003438077 -0.000577147 0.000024717 4 6 -0.000315463 0.000726676 -0.000834057 5 1 -0.000116104 0.000171970 -0.000007231 6 1 -0.000052949 0.000065140 -0.000216777 7 1 0.000410383 0.000013446 0.000006652 8 1 0.000358167 -0.000162323 0.000028644 9 6 -0.000847276 -0.000158406 0.000249617 10 1 0.000034723 -0.000079089 0.000019168 11 6 -0.003437924 -0.000577788 -0.000024727 12 6 0.000315316 0.000726712 0.000834045 13 1 0.000116071 0.000171987 0.000007231 14 1 0.000052937 0.000065147 0.000216773 15 1 -0.000410372 0.000013372 -0.000006654 16 1 -0.000358134 -0.000162391 -0.000028642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438077 RMS 0.000782928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000202 at pt 70 Maximum DWI gradient std dev = 0.015486949 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.54123 # 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 1.508350 0.004168 0.280717 2 1 0 1.932418 -0.133822 1.260571 3 6 0 1.634796 1.163863 -0.328497 4 6 0 0.732316 -1.165292 -0.271012 5 1 0 0.707604 -1.125126 -1.354137 6 1 0 1.210898 -2.096259 0.014962 7 1 0 1.211499 1.341496 -1.298873 8 1 0 2.160528 1.986040 0.119226 9 6 0 -1.508348 0.003887 -0.280718 10 1 0 -1.932385 -0.134184 -1.260574 11 6 0 -1.635016 1.163560 0.328493 12 6 0 -0.732098 -1.165426 0.271016 13 1 0 -0.707394 -1.125250 1.354141 14 1 0 -1.210508 -2.096482 -0.014953 15 1 0 -1.211756 1.341274 1.298872 16 1 0 -2.160900 1.985638 -0.119234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073090 0.000000 4 C 1.508068 2.202253 2.498547 0.000000 5 H 2.142253 3.052794 2.674153 1.084151 0.000000 6 H 2.137965 2.433781 3.305457 1.085136 1.752380 7 H 2.090854 3.040895 1.073482 2.751381 2.518172 8 H 2.092662 2.418371 1.073697 3.481806 3.736462 9 C 3.068497 3.772719 3.350699 2.527380 2.708753 10 H 3.772715 4.614420 3.908769 3.023748 2.821394 11 C 3.350704 3.908778 3.335162 3.374495 3.682010 12 C 2.527380 3.023751 3.374492 1.561507 2.171518 13 H 2.708753 2.821398 3.682005 2.171518 3.055649 14 H 3.448527 3.918798 4.338654 2.169619 2.533002 15 H 3.197416 3.473212 3.283697 3.539325 4.099454 16 H 4.189221 4.811571 3.889269 4.280431 4.407965 6 7 8 9 10 6 H 0.000000 7 H 3.680261 0.000000 8 H 4.192593 1.824034 0.000000 9 C 3.448527 3.197406 4.189217 0.000000 10 H 3.918796 3.473198 4.811563 1.076563 0.000000 11 C 4.338657 3.283691 3.889270 1.316064 2.073090 12 C 2.169619 3.539319 4.280429 1.508068 2.202253 13 H 2.533003 4.099447 4.407961 2.142253 3.052794 14 H 2.421591 4.397074 5.296120 2.137965 2.433782 15 H 4.397079 3.552526 3.630371 2.090854 3.040895 16 H 5.296122 3.630363 4.328002 2.092662 2.418371 11 12 13 14 15 11 C 0.000000 12 C 2.498547 0.000000 13 H 2.674152 1.084151 0.000000 14 H 3.305456 1.085136 1.752380 0.000000 15 H 1.073482 2.751382 2.518169 3.680258 0.000000 16 H 1.073697 3.481806 3.736461 4.192591 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442713 2.9373592 2.0715507 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 223.7087023409 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= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723713. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.688679152 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699696. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 4.10D-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= 1.53D-03 9.08D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.08D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-10 2.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.12D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000711048 -0.000090799 -0.000228518 2 1 -0.000040243 -0.000057690 -0.000022354 3 6 0.002953714 -0.000554829 0.000004717 4 6 -0.000266318 0.000637145 -0.000707028 5 1 -0.000096374 0.000147664 0.000004103 6 1 -0.000050394 0.000065009 -0.000184894 7 1 0.000363690 -0.000000533 0.000011084 8 1 0.000301653 -0.000145579 0.000022907 9 6 -0.000711061 -0.000090961 0.000228536 10 1 0.000040243 -0.000057688 0.000022355 11 6 -0.002953574 -0.000555377 -0.000004723 12 6 0.000266190 0.000637177 0.000707017 13 1 0.000096346 0.000147678 -0.000004102 14 1 0.000050382 0.000065016 0.000184891 15 1 -0.000363678 -0.000000598 -0.000011084 16 1 -0.000301623 -0.000145636 -0.000022906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953714 RMS 0.000673845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000185 at pt 70 Maximum DWI gradient std dev = 0.018287302 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 7.85557 # 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 1.514385 0.002201 0.279334 2 1 0 1.929096 -0.141036 1.262508 3 6 0 1.661611 1.159739 -0.329189 4 6 0 0.729765 -1.159254 -0.277017 5 1 0 0.696987 -1.109462 -1.359551 6 1 0 1.208185 -2.093976 -0.002994 7 1 0 1.248544 1.342811 -1.303096 8 1 0 2.195059 1.974646 0.122613 9 6 0 -1.514383 0.001920 -0.279334 10 1 0 -1.929063 -0.141397 -1.262510 11 6 0 -1.661829 1.159431 0.329186 12 6 0 -0.729548 -1.159387 0.277022 13 1 0 -0.696780 -1.109585 1.359555 14 1 0 -1.207796 -2.094200 0.003003 15 1 0 -1.248801 1.342582 1.303094 16 1 0 -2.195428 1.974237 -0.122620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072936 0.000000 4 C 1.508023 2.201204 2.499757 0.000000 5 H 2.142400 3.054690 2.672343 1.084174 0.000000 6 H 2.137154 2.436223 3.301312 1.085211 1.752381 7 H 2.090930 3.040933 1.073608 2.753597 2.514169 8 H 2.092466 2.417893 1.073669 3.482545 3.735338 9 C 3.079862 3.775614 3.380824 2.526763 2.700407 10 H 3.775611 4.610977 3.931537 3.012738 2.800483 11 C 3.380829 3.931545 3.388025 3.385780 3.682896 12 C 2.526763 3.012741 3.385776 1.560946 2.171605 13 H 2.700407 2.800487 3.682893 2.171605 3.055508 14 H 3.446959 3.904010 4.351088 2.169488 2.540563 15 H 3.237268 3.507392 3.341898 3.559587 4.109537 16 H 4.220569 4.837836 3.947509 4.289447 4.405141 6 7 8 9 10 6 H 0.000000 7 H 3.674698 0.000000 8 H 4.188482 1.824212 0.000000 9 C 3.446959 3.237259 4.220566 0.000000 10 H 3.904007 3.507379 4.837829 1.076631 0.000000 11 C 4.351090 3.341893 3.947510 1.316005 2.072936 12 C 2.169488 3.559581 4.289444 1.508023 2.201204 13 H 2.540563 4.109531 4.405138 2.142400 3.054691 14 H 2.415989 4.421826 5.305585 2.137154 2.436224 15 H 4.421830 3.609566 3.695026 2.090930 3.040933 16 H 5.305587 3.695020 4.397331 2.092466 2.417893 11 12 13 14 15 11 C 0.000000 12 C 2.499758 0.000000 13 H 2.672342 1.084174 0.000000 14 H 3.301311 1.085211 1.752381 0.000000 15 H 1.073608 2.753597 2.514167 3.674696 0.000000 16 H 1.073669 3.482545 3.735337 4.188481 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742536 2.8866604 2.0531246 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 223.3454689053 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= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126630 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699620. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 4.11D-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= 1.48D-03 8.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.84D-08 3.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-12 1.53D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000594967 -0.000023289 -0.000203228 2 1 -0.000042601 -0.000037035 -0.000024917 3 6 0.002518318 -0.000533315 -0.000024212 4 6 -0.000215525 0.000551853 -0.000574289 5 1 -0.000076320 0.000123114 0.000012061 6 1 -0.000046280 0.000062346 -0.000151426 7 1 0.000319360 -0.000013937 0.000014367 8 1 0.000252445 -0.000129407 0.000015269 9 6 -0.000594987 -0.000023425 0.000203241 10 1 0.000042598 -0.000037031 0.000024917 11 6 -0.002518190 -0.000533780 0.000024207 12 6 0.000215414 0.000551878 0.000574280 13 1 0.000076296 0.000123125 -0.000012060 14 1 0.000046268 0.000062353 0.000151424 15 1 -0.000319347 -0.000013994 -0.000014366 16 1 -0.000252419 -0.000129455 -0.000015268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518318 RMS 0.000575199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 70 Maximum DWI gradient std dev = 0.021394591 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 8.16989 # 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 1.520222 0.000572 0.278038 2 1 0 1.924919 -0.147057 1.264800 3 6 0 1.688544 1.155217 -0.330387 4 6 0 0.727355 -1.153127 -0.282596 5 1 0 0.687146 -1.094238 -1.364440 6 1 0 1.205391 -2.091354 -0.019833 7 1 0 1.286459 1.342876 -1.308133 8 1 0 2.229300 1.963089 0.125281 9 6 0 -1.520220 0.000289 -0.278039 10 1 0 -1.924886 -0.147417 -1.264802 11 6 0 -1.688761 1.154904 0.330383 12 6 0 -0.727140 -1.153260 0.282600 13 1 0 -0.686941 -1.094359 1.364444 14 1 0 -1.205002 -2.091577 0.019841 15 1 0 -1.286715 1.342640 1.308131 16 1 0 -2.229667 1.962674 -0.125288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072779 0.000000 4 C 1.507968 2.200175 2.500924 0.000000 5 H 2.142512 3.056491 2.670602 1.084191 0.000000 6 H 2.136352 2.438913 3.296984 1.085280 1.752366 7 H 2.091020 3.040973 1.073721 2.755786 2.510353 8 H 2.092271 2.417409 1.073642 3.483246 3.734268 9 C 3.090875 3.777704 3.410684 2.526259 2.692716 10 H 3.777701 4.606505 3.953083 3.001760 2.780127 11 C 3.410688 3.953091 3.441338 3.397112 3.684562 12 C 2.526258 3.001763 3.397109 1.560449 2.171734 13 H 2.692716 2.780131 3.684559 2.171734 3.055310 14 H 3.445373 3.889407 4.363135 2.169369 2.547772 15 H 3.277366 3.540574 3.401769 3.579908 4.120332 16 H 4.251373 4.862499 4.005799 4.298480 4.403180 6 7 8 9 10 6 H 0.000000 7 H 3.668818 0.000000 8 H 4.184251 1.824361 0.000000 9 C 3.445373 3.277358 4.251370 0.000000 10 H 3.889406 3.540563 4.862492 1.076696 0.000000 11 C 4.363137 3.401765 4.005800 1.315948 2.072779 12 C 2.169369 3.579903 4.298478 1.507968 2.200175 13 H 2.547772 4.120326 4.403178 2.142512 3.056492 14 H 2.410720 4.445938 5.314684 2.136352 2.438914 15 H 4.445941 3.669613 3.761176 2.091020 3.040973 16 H 5.314686 3.761171 4.466001 2.092271 2.417409 11 12 13 14 15 11 C 0.000000 12 C 2.500924 0.000000 13 H 2.670601 1.084191 0.000000 14 H 3.296983 1.085280 1.752366 0.000000 15 H 1.073721 2.755786 2.510351 3.668816 0.000000 16 H 1.073642 3.483246 3.734267 4.184250 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058475 2.8368220 2.0348946 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 222.9896486522 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= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.689505988 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699582. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.61D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.60D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.26D-10 2.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-12 1.46D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.50D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000492697 0.000043651 -0.000175832 2 1 -0.000043698 -0.000017062 -0.000027154 3 6 0.002126009 -0.000513507 -0.000057434 4 6 -0.000165782 0.000471086 -0.000444179 5 1 -0.000057213 0.000099279 0.000016226 6 1 -0.000040492 0.000057146 -0.000118254 7 1 0.000278320 -0.000026958 0.000017099 8 1 0.000209383 -0.000113356 0.000007260 9 6 -0.000492725 0.000043536 0.000175842 10 1 0.000043694 -0.000017058 0.000027153 11 6 -0.002125891 -0.000513898 0.000057432 12 6 0.000165688 0.000471105 0.000444172 13 1 0.000057194 0.000099287 -0.000016226 14 1 0.000040481 0.000057151 0.000118252 15 1 -0.000278306 -0.000027007 -0.000017096 16 1 -0.000209360 -0.000113396 -0.000007259 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126009 RMS 0.000486465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025011214 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.48419 # 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 1.525795 -0.000589 0.276913 2 1 0 1.919693 -0.151454 1.267618 3 6 0 1.715628 1.150234 -0.332306 4 6 0 0.725169 -1.146964 -0.287551 5 1 0 0.678434 -1.079787 -1.368664 6 1 0 1.202597 -2.088379 -0.035000 7 1 0 1.325388 1.341306 -1.314297 8 1 0 2.263230 1.951458 0.126846 9 6 0 -1.525794 -0.000873 -0.276914 10 1 0 -1.919660 -0.151813 -1.267620 11 6 0 -1.715844 1.149915 0.332302 12 6 0 -0.724955 -1.147098 0.287555 13 1 0 -0.678232 -1.079907 1.368668 14 1 0 -1.202208 -2.088602 0.035008 15 1 0 -1.325643 1.341063 1.314295 16 1 0 -2.263595 1.951036 -0.126853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072629 0.000000 4 C 1.507912 2.199200 2.502026 0.000000 5 H 2.142572 3.058188 2.668858 1.084206 0.000000 6 H 2.135560 2.441868 3.292447 1.085348 1.752331 7 H 2.091123 3.041023 1.073827 2.757891 2.506630 8 H 2.092084 2.416944 1.073615 3.483903 3.733172 9 C 3.101438 3.778840 3.440194 2.525960 2.686000 10 H 3.778838 4.600877 3.973092 2.990984 2.760695 11 C 3.440197 3.973098 3.495241 3.408581 3.687469 12 C 2.525960 2.990986 3.408578 1.560002 2.171887 13 H 2.686000 2.760698 3.687466 2.171887 3.055083 14 H 3.443881 3.875324 4.374785 2.169218 2.554372 15 H 3.317663 3.572393 3.463674 3.600280 4.132203 16 H 4.281512 4.885173 4.064199 4.307684 4.402672 6 7 8 9 10 6 H 0.000000 7 H 3.662570 0.000000 8 H 4.179883 1.824480 0.000000 9 C 3.443881 3.317657 4.281509 0.000000 10 H 3.875323 3.572383 4.885167 1.076760 0.000000 11 C 4.374787 3.463671 4.064200 1.315894 2.072629 12 C 2.169218 3.600276 4.307682 1.507912 2.199200 13 H 2.554372 4.132199 4.402669 2.142572 3.058188 14 H 2.405824 4.469187 5.323512 2.135560 2.441869 15 H 4.469190 3.733291 3.829181 2.091123 3.041023 16 H 5.323513 3.829177 4.533929 2.092084 2.416944 11 12 13 14 15 11 C 0.000000 12 C 2.502026 0.000000 13 H 2.668857 1.084206 0.000000 14 H 3.292446 1.085348 1.752331 0.000000 15 H 1.073827 2.757891 2.506629 3.662568 0.000000 16 H 1.073615 3.483903 3.733172 4.179882 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390598 2.7877729 2.0168424 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 222.6398593574 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= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723545. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.689824199 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699476. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.34D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.37D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.14D-10 2.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.40D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.19D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000400210 0.000109763 -0.000148746 2 1 -0.000045079 0.000002408 -0.000030224 3 6 0.001773223 -0.000496800 -0.000090602 4 6 -0.000119771 0.000395250 -0.000323736 5 1 -0.000040112 0.000076954 0.000016697 6 1 -0.000033197 0.000049657 -0.000087024 7 1 0.000241560 -0.000039893 0.000020705 8 1 0.000171869 -0.000097106 0.000000141 9 6 -0.000400245 0.000109668 0.000148753 10 1 0.000045072 0.000002413 0.000030221 11 6 -0.001773112 -0.000497124 0.000090601 12 6 0.000119693 0.000395263 0.000323730 13 1 0.000040097 0.000076959 -0.000016697 14 1 0.000033188 0.000049661 0.000087022 15 1 -0.000241546 -0.000039935 -0.000020702 16 1 -0.000171849 -0.000097139 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773223 RMS 0.000407751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000181 at pt 39 Maximum DWI gradient std dev = 0.029735161 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 8.79846 # 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 1.530960 -0.001118 0.276051 2 1 0 1.913017 -0.153679 1.271193 3 6 0 1.742838 1.144722 -0.335184 4 6 0 0.723292 -1.140848 -0.291686 5 1 0 0.671209 -1.066495 -1.372100 6 1 0 1.199930 -2.085051 -0.047911 7 1 0 1.365538 1.337628 -1.321974 8 1 0 2.296680 1.939894 0.126929 9 6 0 -1.530958 -0.001404 -0.276051 10 1 0 -1.912985 -0.154038 -1.271194 11 6 0 -1.743053 1.144399 0.335180 12 6 0 -0.723080 -1.140981 0.291690 13 1 0 -0.671010 -1.066614 1.372104 14 1 0 -1.199542 -2.085273 0.047919 15 1 0 -1.365791 1.337377 1.321970 16 1 0 -2.297042 1.939466 -0.126936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315846 2.072499 0.000000 4 C 1.507858 2.198304 2.503037 0.000000 5 H 2.142569 3.059791 2.667033 1.084222 0.000000 6 H 2.134785 2.445143 3.287660 1.085416 1.752278 7 H 2.091241 3.041093 1.073928 2.759858 2.502881 8 H 2.091912 2.416523 1.073587 3.484503 3.731973 9 C 3.111295 3.778640 3.469127 2.525911 2.680538 10 H 3.778638 4.593694 3.990981 2.980468 2.742411 11 C 3.469130 3.990986 3.549764 3.420259 3.692088 12 C 2.525911 2.980469 3.420257 1.559589 2.172047 13 H 2.680538 2.742413 3.692086 2.172047 3.054867 14 H 3.442584 3.862056 4.386027 2.169000 2.560092 15 H 3.358077 3.602278 3.528010 3.620740 4.145599 16 H 4.310669 4.905163 4.122575 4.317163 4.404174 6 7 8 9 10 6 H 0.000000 7 H 3.655871 0.000000 8 H 4.175357 1.824574 0.000000 9 C 3.442584 3.358072 4.310667 0.000000 10 H 3.862055 3.602271 4.905158 1.076825 0.000000 11 C 4.386029 3.528007 4.122575 1.315846 2.072499 12 C 2.169000 3.620737 4.317162 1.507858 2.198303 13 H 2.560092 4.145595 4.404172 2.142569 3.059791 14 H 2.401384 4.491379 5.332146 2.134784 2.445144 15 H 4.491382 3.801394 3.899339 2.091241 3.041093 16 H 5.332147 3.899335 4.600732 2.091912 2.416523 11 12 13 14 15 11 C 0.000000 12 C 2.503038 0.000000 13 H 2.667033 1.084222 0.000000 14 H 3.287659 1.085416 1.752278 0.000000 15 H 1.073928 2.759858 2.502880 3.655869 0.000000 16 H 1.073587 3.484503 3.731972 4.175357 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737862 2.7396285 1.9990388 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 222.2966348208 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= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723517. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690088640 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699438. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 4.13D-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 8.05D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.13D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316658 0.000175056 -0.000124358 2 1 -0.000047764 0.000021631 -0.000036247 3 6 0.001458462 -0.000484908 -0.000120004 4 6 -0.000079715 0.000325019 -0.000217972 5 1 -0.000025724 0.000056743 0.000014081 6 1 -0.000024850 0.000040369 -0.000058996 7 1 0.000210029 -0.000053166 0.000027597 8 1 0.000139769 -0.000080552 -0.000005284 9 6 -0.000316701 0.000174979 0.000124363 10 1 0.000047754 0.000021636 0.000036243 11 6 -0.001458359 -0.000485172 0.000120004 12 6 0.000079650 0.000325026 0.000217967 13 1 0.000025713 0.000056746 -0.000014080 14 1 0.000024842 0.000040373 0.000058995 15 1 -0.000210013 -0.000053202 -0.000027593 16 1 -0.000139753 -0.000080578 0.000005285 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458462 RMS 0.000339738 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000164 at pt 55 Maximum DWI gradient std dev = 0.036958778 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 9.11266 # 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 1.535488 -0.000828 0.275538 2 1 0 1.904332 -0.153086 1.275772 3 6 0 1.770057 1.138624 -0.339257 4 6 0 0.721809 -1.134896 -0.294808 5 1 0 0.665819 -1.054815 -1.374637 6 1 0 1.197561 -2.081386 -0.057955 7 1 0 1.407097 1.331309 -1.331565 8 1 0 2.329305 1.928602 0.125180 9 6 0 -1.535487 -0.001114 -0.275538 10 1 0 -1.904301 -0.153444 -1.275773 11 6 0 -1.770270 1.138295 0.339253 12 6 0 -0.721597 -1.135029 0.294813 13 1 0 -0.665623 -1.054933 1.374641 14 1 0 -1.197174 -2.081608 0.057963 15 1 0 -1.407348 1.331051 1.331561 16 1 0 -2.329665 1.928168 -0.125187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076892 0.000000 3 C 1.315806 2.072405 0.000000 4 C 1.507806 2.197507 2.503936 0.000000 5 H 2.142496 3.061323 2.665057 1.084240 0.000000 6 H 2.134041 2.448815 3.282582 1.085487 1.752212 7 H 2.091376 3.041197 1.074031 2.761640 2.498987 8 H 2.091758 2.416172 1.073557 3.485033 3.730605 9 C 3.120028 3.776508 3.497096 2.526107 2.676575 10 H 3.776507 4.584329 4.005921 2.970184 2.725392 11 C 3.497099 4.005925 3.604759 3.432185 3.698876 12 C 2.526107 2.970185 3.432183 1.559190 2.172192 13 H 2.676575 2.725394 3.698874 2.172193 3.054712 14 H 3.441573 3.849883 4.396832 2.168687 2.564642 15 H 3.398437 3.629463 3.595075 3.641330 4.160996 16 H 4.338319 4.921487 4.180541 4.326965 4.408201 6 7 8 9 10 6 H 0.000000 7 H 3.648626 0.000000 8 H 4.170657 1.824645 0.000000 9 C 3.441573 3.398433 4.338317 0.000000 10 H 3.849882 3.629457 4.921483 1.076892 0.000000 11 C 4.396833 3.595073 4.180541 1.315806 2.072405 12 C 2.168687 3.641328 4.326964 1.507806 2.197507 13 H 2.564642 4.160994 4.408200 2.142496 3.061323 14 H 2.397539 4.512318 5.340632 2.134041 2.448815 15 H 4.512320 3.874705 3.971775 2.091376 3.041197 16 H 5.340633 3.971772 4.665692 2.091758 2.416172 11 12 13 14 15 11 C 0.000000 12 C 2.503936 0.000000 13 H 2.665056 1.084240 0.000000 14 H 3.282581 1.085487 1.752212 0.000000 15 H 1.074031 2.761640 2.498987 3.648625 0.000000 16 H 1.073557 3.485033 3.730605 4.170657 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097643 2.6927190 1.9816512 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 221.9626334415 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= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723373. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690307211 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699248. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 4.13D-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= 1.25D-03 7.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-05 5.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.90D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-10 2.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-12 1.27D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000244140 0.000239131 -0.000104504 2 1 -0.000052318 0.000040836 -0.000048194 3 6 0.001181845 -0.000479256 -0.000142976 4 6 -0.000047006 0.000261300 -0.000129789 5 1 -0.000014327 0.000039112 0.000009577 6 1 -0.000016251 0.000030152 -0.000035055 7 1 0.000184555 -0.000067236 0.000040984 8 1 0.000113126 -0.000063883 -0.000008823 9 6 -0.000244192 0.000239069 0.000104506 10 1 0.000052305 0.000040842 0.000048190 11 6 -0.001181746 -0.000479468 0.000142977 12 6 0.000046954 0.000261303 0.000129785 13 1 0.000014319 0.000039114 -0.000009576 14 1 0.000016246 0.000030154 0.000035054 15 1 -0.000184537 -0.000067267 -0.000040978 16 1 -0.000113114 -0.000063904 0.000008824 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181845 RMS 0.000283584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000172 at pt 63 Maximum DWI gradient std dev = 0.049327020 at pt 144 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 9.42679 # 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 1.539109 0.000472 0.275441 2 1 0 1.893050 -0.149018 1.281541 3 6 0 1.797050 1.131911 -0.344702 4 6 0 0.720793 -1.129260 -0.296745 5 1 0 0.662574 -1.045240 -1.376183 6 1 0 1.195683 -2.077424 -0.064544 7 1 0 1.450119 1.321845 -1.343371 8 1 0 2.360601 1.917841 0.121329 9 6 0 -1.539108 0.000185 -0.275442 10 1 0 -1.893019 -0.149374 -1.281541 11 6 0 -1.797262 1.131577 0.344698 12 6 0 -0.720583 -1.129393 0.296749 13 1 0 -0.662380 -1.045357 1.376187 14 1 0 -1.195296 -2.077645 0.064552 15 1 0 -1.450368 1.321579 1.343367 16 1 0 -2.360959 1.917401 -0.121336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315776 2.072356 0.000000 4 C 1.507758 2.196827 2.504700 0.000000 5 H 2.142356 3.062806 2.662888 1.084267 0.000000 6 H 2.133350 2.452960 3.277188 1.085565 1.752143 7 H 2.091530 3.041346 1.074140 2.763198 2.494873 8 H 2.091627 2.415906 1.073527 3.485482 3.729032 9 C 3.127122 3.771758 3.523571 2.526510 2.674313 10 H 3.771757 4.572057 4.016960 2.960071 2.709722 11 C 3.523572 4.016963 3.659829 3.444334 3.708201 12 C 2.526510 2.960072 3.444333 1.558782 2.172305 13 H 2.674313 2.709723 3.708200 2.172305 3.054675 14 H 3.440932 3.839081 4.407139 2.168264 2.567734 15 H 3.438424 3.653070 3.664870 3.662038 4.178793 16 H 4.363780 4.933025 4.237443 4.337063 4.415160 6 7 8 9 10 6 H 0.000000 7 H 3.640764 0.000000 8 H 4.165780 1.824701 0.000000 9 C 3.440932 3.438421 4.363779 0.000000 10 H 3.839081 3.653065 4.933022 1.076967 0.000000 11 C 4.407140 3.664869 4.237444 1.315776 2.072356 12 C 2.168264 3.662036 4.337062 1.507758 2.196827 13 H 2.567734 4.178791 4.415159 2.142356 3.062806 14 H 2.394461 4.531777 5.348976 2.133350 2.452961 15 H 4.531779 3.953655 4.046281 2.091530 3.041346 16 H 5.348977 4.046279 4.727792 2.091627 2.415906 11 12 13 14 15 11 C 0.000000 12 C 2.504701 0.000000 13 H 2.662888 1.084267 0.000000 14 H 3.277187 1.085565 1.752143 0.000000 15 H 1.074140 2.763198 2.494873 3.640763 0.000000 16 H 1.073527 3.485482 3.729032 4.165780 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465503 2.6475801 1.9649304 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6424284715 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= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690488252 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= 4.66D-02 4.13D-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= 1.18D-03 7.37D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.49D-06 5.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.21D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-15 7.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.000186125 0.000300293 -0.000089944 2 1 -0.000058863 0.000059898 -0.000069163 3 6 0.000944486 -0.000479924 -0.000158315 4 6 -0.000022072 0.000204974 -0.000060297 5 1 -0.000005750 0.000024440 0.000005117 6 1 -0.000008567 0.000020458 -0.000015829 7 1 0.000165619 -0.000082225 0.000064072 8 1 0.000091791 -0.000047788 -0.000011047 9 6 -0.000186186 0.000300243 0.000089945 10 1 0.000058848 0.000059906 0.000069157 11 6 -0.000944391 -0.000480092 0.000158316 12 6 0.000022032 0.000204974 0.000060294 13 1 0.000005745 0.000024440 -0.000005116 14 1 0.000008563 0.000020459 0.000015828 15 1 -0.000165599 -0.000082253 -0.000064065 16 1 -0.000091781 -0.000047805 0.000011048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944486 RMS 0.000240558 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070616574 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31405 NET REACTION COORDINATE UP TO THIS POINT = 9.74084 # 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 1.541581 0.002919 0.275776 2 1 0 1.878768 -0.141001 1.288507 3 6 0 1.823484 1.124607 -0.351564 4 6 0 0.720291 -1.124095 -0.297392 5 1 0 0.661652 -1.038189 -1.376696 6 1 0 1.194457 -2.073227 -0.067266 7 1 0 1.494404 1.308920 -1.357426 8 1 0 2.390014 1.907873 0.115273 9 6 0 -1.541581 0.002632 -0.275776 10 1 0 -1.878739 -0.141355 -1.288507 11 6 0 -1.823694 1.124268 0.351560 12 6 0 -0.720082 -1.124228 0.297396 13 1 0 -0.661459 -1.038307 1.376699 14 1 0 -1.194071 -2.073449 0.067274 15 1 0 -1.494650 1.308646 1.357422 16 1 0 -2.390370 1.907428 -0.115280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077048 0.000000 3 C 1.315753 2.072354 0.000000 4 C 1.507713 2.196273 2.505320 0.000000 5 H 2.142158 3.064249 2.660533 1.084304 0.000000 6 H 2.132735 2.457621 3.271489 1.085653 1.752082 7 H 2.091701 3.041541 1.074255 2.764505 2.490536 8 H 2.091519 2.415727 1.073499 3.485843 3.727263 9 C 3.132107 3.763827 3.547990 2.527063 2.673868 10 H 3.763826 4.556299 4.023305 2.950093 2.695492 11 C 3.547992 4.023307 3.714336 3.456608 3.720220 12 C 2.527063 2.950094 3.456607 1.558347 2.172366 13 H 2.673868 2.695493 3.720219 2.172366 3.054801 14 H 3.440722 3.829896 4.416857 2.167725 2.569147 15 H 3.477583 3.672352 3.736913 3.682744 4.199128 16 H 4.386378 4.938847 4.292459 4.347357 4.425231 6 7 8 9 10 6 H 0.000000 7 H 3.632273 0.000000 8 H 4.160750 1.824748 0.000000 9 C 3.440722 3.477580 4.386377 0.000000 10 H 3.829895 3.672349 4.938845 1.077048 0.000000 11 C 4.416857 3.736912 4.292459 1.315753 2.072354 12 C 2.167725 3.682743 4.347356 1.507713 2.196273 13 H 2.569147 4.199126 4.425230 2.142158 3.064249 14 H 2.392313 4.549515 5.357135 2.132735 2.457621 15 H 4.549516 4.037926 4.122211 2.091701 3.041541 16 H 5.357136 4.122209 4.785940 2.091519 2.415727 11 12 13 14 15 11 C 0.000000 12 C 2.505320 0.000000 13 H 2.660532 1.084304 0.000000 14 H 3.271489 1.085653 1.752082 0.000000 15 H 1.074255 2.764505 2.490536 3.632272 0.000000 16 H 1.073499 3.485843 3.727263 4.160750 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835871 2.6048450 1.9491527 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 221.3415009592 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= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723256. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690640108 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699090. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 4.14D-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= 1.10D-03 6.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-06 5.05D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-12 1.24D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-15 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144908 0.000354607 -0.000080226 2 1 -0.000066921 0.000077906 -0.000100343 3 6 0.000747595 -0.000484427 -0.000166368 4 6 -0.000004305 0.000156619 -0.000009194 5 1 0.000000547 0.000012998 0.000003077 6 1 -0.000003173 0.000013266 -0.000001710 7 1 0.000152871 -0.000097369 0.000097884 8 1 0.000075032 -0.000033498 -0.000013072 9 6 -0.000144977 0.000354567 0.000080225 10 1 0.000066903 0.000077916 0.000100337 11 6 -0.000747501 -0.000484558 0.000166370 12 6 0.000004274 0.000156616 0.000009191 13 1 -0.000000550 0.000012997 -0.000003077 14 1 0.000003170 0.000013266 0.000001710 15 1 -0.000152849 -0.000097395 -0.000097878 16 1 -0.000075026 -0.000033512 0.000013073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747595 RMS 0.000211087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 95 Maximum DWI gradient std dev = 0.103595170 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.05484 # 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 1.542791 0.006536 0.276478 2 1 0 1.861456 -0.128953 1.296433 3 6 0 1.849032 1.116789 -0.359696 4 6 0 0.720292 -1.119505 -0.296771 5 1 0 0.662998 -1.033841 -1.376217 6 1 0 1.193956 -2.068866 -0.066088 7 1 0 1.539518 1.292559 -1.373394 8 1 0 2.417135 1.898872 0.107156 9 6 0 -1.542792 0.006248 -0.276478 10 1 0 -1.861431 -0.129304 -1.296433 11 6 0 -1.849240 1.116446 0.359693 12 6 0 -0.720084 -1.119638 0.296775 13 1 0 -0.662805 -1.033959 1.376220 14 1 0 -1.193570 -2.069088 0.066095 15 1 0 -1.539760 1.292277 1.373390 16 1 0 -2.417489 1.898422 -0.107163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077132 0.000000 3 C 1.315737 2.072388 0.000000 4 C 1.507676 2.195847 2.505798 0.000000 5 H 2.141920 3.065645 2.658045 1.084354 0.000000 6 H 2.132213 2.462779 3.265537 1.085752 1.752036 7 H 2.091876 3.041762 1.074373 2.765557 2.486048 8 H 2.091431 2.415623 1.073474 3.486120 3.725346 9 C 3.134738 3.752497 3.569971 2.527703 2.675204 10 H 3.752496 4.536831 4.024643 2.940258 2.682777 11 C 3.569972 4.024645 3.767590 3.468850 3.734763 12 C 2.527703 2.940258 3.468849 1.557877 2.172366 13 H 2.675204 2.682777 3.734762 2.172366 3.055104 14 H 3.440952 3.822439 4.425894 2.167083 2.568821 15 H 3.515461 3.687016 3.810288 3.703237 4.221765 16 H 4.405704 4.938593 4.344873 4.357695 4.438249 6 7 8 9 10 6 H 0.000000 7 H 3.623209 0.000000 8 H 4.155614 1.824789 0.000000 9 C 3.440952 3.515460 4.405703 0.000000 10 H 3.822438 3.687014 4.938591 1.077132 0.000000 11 C 4.425895 3.810287 4.344873 1.315737 2.072388 12 C 2.167083 3.703236 4.357694 1.507676 2.195847 13 H 2.568821 4.221764 4.438249 2.141920 3.065645 14 H 2.391182 4.565367 5.365034 2.132213 2.462779 15 H 4.565368 4.126351 4.198610 2.091876 3.041762 16 H 5.365034 4.198608 4.839372 2.091431 2.415623 11 12 13 14 15 11 C 0.000000 12 C 2.505798 0.000000 13 H 2.658045 1.084354 0.000000 14 H 3.265537 1.085752 1.752036 0.000000 15 H 1.074373 2.765557 2.486048 3.623209 0.000000 16 H 1.073474 3.486120 3.725345 4.155614 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204053 2.5650148 1.9345173 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 221.0643577907 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690770384 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699022. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.31D-06 4.64D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.18D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119634 0.000397106 -0.000074180 2 1 -0.000075130 0.000093145 -0.000139017 3 6 0.000591004 -0.000488385 -0.000168482 4 6 0.000007702 0.000116482 0.000025268 5 1 0.000005224 0.000004794 0.000005078 6 1 -0.000000959 0.000010145 0.000007383 7 1 0.000144684 -0.000110862 0.000139278 8 1 0.000061734 -0.000022343 -0.000015889 9 6 -0.000119709 0.000397074 0.000074179 10 1 0.000075110 0.000093157 0.000139011 11 6 -0.000590912 -0.000488488 0.000168484 12 6 -0.000007725 0.000116478 -0.000025269 13 1 -0.000005225 0.000004793 -0.000005078 14 1 0.000000957 0.000010145 -0.000007383 15 1 -0.000144661 -0.000110887 -0.000139271 16 1 -0.000061729 -0.000022354 0.000015889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591004 RMS 0.000193544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000234 at pt 15 Maximum DWI gradient std dev = 0.146744113 at pt 283 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31403 NET REACTION COORDINATE UP TO THIS POINT = 10.36887 # 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 1.542797 0.011218 0.277416 2 1 0 1.841465 -0.113232 1.304884 3 6 0 1.873512 1.108562 -0.368795 4 6 0 0.720727 -1.115498 -0.295047 5 1 0 0.666304 -1.032036 -1.374874 6 1 0 1.194133 -2.064392 -0.061418 7 1 0 1.584975 1.273129 -1.390647 8 1 0 2.441884 1.890846 0.097344 9 6 0 -1.542798 0.010930 -0.277417 10 1 0 -1.841443 -0.113579 -1.304884 11 6 0 -1.873719 1.108214 0.368791 12 6 0 -0.720519 -1.115631 0.295051 13 1 0 -0.666111 -1.032155 1.374878 14 1 0 -1.193749 -2.064613 0.061426 15 1 0 -1.585213 1.272839 1.390642 16 1 0 -2.442236 1.890391 -0.097350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077210 0.000000 3 C 1.315723 2.072440 0.000000 4 C 1.507648 2.195534 2.506151 0.000000 5 H 2.141654 3.066971 2.655505 1.084414 0.000000 6 H 2.131790 2.468369 3.259397 1.085861 1.752007 7 H 2.092041 3.041984 1.074484 2.766370 2.481530 8 H 2.091360 2.415571 1.073453 3.486324 3.723352 9 C 3.135081 3.737958 3.589474 2.528378 2.678119 10 H 3.737958 4.513835 4.021291 2.930585 2.671564 11 C 3.589474 4.021292 3.819132 3.480908 3.751367 12 C 2.528378 2.930585 3.480908 1.557371 2.172306 13 H 2.678119 2.671565 3.751366 2.172306 3.055563 14 H 3.441570 3.816622 4.434210 2.166359 2.566899 15 H 3.551817 3.697387 3.883991 3.723313 4.246158 16 H 4.421790 4.932633 4.394385 4.367927 4.453725 6 7 8 9 10 6 H 0.000000 7 H 3.613675 0.000000 8 H 4.150421 1.824824 0.000000 9 C 3.441570 3.551816 4.421790 0.000000 10 H 3.816622 3.697385 4.932632 1.077210 0.000000 11 C 4.434210 3.883990 4.394385 1.315723 2.072440 12 C 2.166359 3.723312 4.367927 1.507648 2.195534 13 H 2.566899 4.246157 4.453724 2.141654 3.066971 14 H 2.391040 4.579339 5.372595 2.131790 2.468369 15 H 4.579340 4.217305 4.274584 2.092041 3.041984 16 H 5.372595 4.274583 4.887999 2.091360 2.415571 11 12 13 14 15 11 C 0.000000 12 C 2.506151 0.000000 13 H 2.655504 1.084414 0.000000 14 H 3.259397 1.085861 1.752007 0.000000 15 H 1.074484 2.766370 2.481530 3.613675 0.000000 16 H 1.073453 3.486324 3.723352 4.150421 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568547 2.5282304 1.9210549 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 220.8126757100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723170. Requested convergence on RMS density matrix=1.00D-08 within 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) = -231.690885208 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698980. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.45D-04 6.12D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.69D-06 4.20D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.23D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-15 7.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106650 0.000424957 -0.000070845 2 1 -0.000081613 0.000103988 -0.000179241 3 6 0.000471603 -0.000488336 -0.000166020 4 6 0.000015547 0.000084607 0.000046206 5 1 0.000008739 -0.000000547 0.000010708 6 1 -0.000001636 0.000011055 0.000012230 7 1 0.000138587 -0.000120748 0.000181863 8 1 0.000050987 -0.000014908 -0.000019623 9 6 -0.000106729 0.000424930 0.000070844 10 1 0.000081592 0.000104002 0.000179236 11 6 -0.000471511 -0.000488418 0.000166022 12 6 -0.000015564 0.000084602 -0.000046207 13 1 -0.000008739 -0.000000549 -0.000010708 14 1 0.000001634 0.000011056 -0.000012230 15 1 -0.000138563 -0.000120773 -0.000181858 16 1 -0.000050984 -0.000014917 0.000019623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488418 RMS 0.000184288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000313 at pt 17 Maximum DWI gradient std dev = 0.193908894 at pt 279 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31412 NET REACTION COORDINATE UP TO THIS POINT = 10.68299 # 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 1.541786 0.016781 0.278432 2 1 0 1.819356 -0.094463 1.313372 3 6 0 1.896947 1.100011 -0.378506 4 6 0 0.721489 -1.111993 -0.292469 5 1 0 0.671116 -1.032353 -1.372846 6 1 0 1.194855 -2.059821 -0.053957 7 1 0 1.630427 1.251173 -1.408478 8 1 0 2.464516 1.883651 0.086293 9 6 0 -1.541789 0.016493 -0.278432 10 1 0 -1.819338 -0.094806 -1.313371 11 6 0 -1.897152 1.099659 0.378502 12 6 0 -0.721282 -1.112126 0.292473 13 1 0 -0.670924 -1.032473 1.372850 14 1 0 -1.194472 -2.060043 0.053965 15 1 0 -1.630660 1.250874 1.408474 16 1 0 -2.464867 1.883191 -0.086300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072495 0.000000 4 C 1.507629 2.195314 2.506404 0.000000 5 H 2.141371 3.068201 2.652988 1.084479 0.000000 6 H 2.131459 2.474312 3.253121 1.085975 1.751987 7 H 2.092187 3.042186 1.074582 2.766984 2.477103 8 H 2.091303 2.415551 1.073436 3.486472 3.721350 9 C 3.133454 3.720678 3.606790 2.529052 2.682307 10 H 3.720678 4.487747 4.014017 2.921080 2.661746 11 C 3.606790 4.014018 3.868882 3.492690 3.769442 12 C 2.529052 2.921081 3.492690 1.556838 2.172193 13 H 2.682307 2.661747 3.769442 2.172193 3.056128 14 H 3.442483 3.812187 4.441828 2.165576 2.563661 15 H 3.586697 3.704266 3.957281 3.742854 4.271656 16 H 4.435063 4.921866 4.441191 4.377956 4.471017 6 7 8 9 10 6 H 0.000000 7 H 3.603766 0.000000 8 H 4.145199 1.824849 0.000000 9 C 3.442483 3.586697 4.435063 0.000000 10 H 3.812186 3.704265 4.921865 1.077274 0.000000 11 C 4.441828 3.957280 4.441191 1.315710 2.072495 12 C 2.165576 3.742853 4.377956 1.507629 2.195314 13 H 2.563661 4.271656 4.471017 2.141371 3.068201 14 H 2.391763 4.591617 5.379773 2.131459 2.474312 15 H 4.591617 4.309282 4.349602 2.092187 3.042186 16 H 5.379773 4.349602 4.932404 2.091303 2.415551 11 12 13 14 15 11 C 0.000000 12 C 2.506404 0.000000 13 H 2.652988 1.084479 0.000000 14 H 3.253121 1.085975 1.751987 0.000000 15 H 1.074582 2.766984 2.477102 3.603766 0.000000 16 H 1.073436 3.486472 3.721350 4.145199 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931658 2.4942435 1.9086270 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 220.5849276297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.690988939 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= 4.49D-02 4.15D-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= 8.68D-04 5.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-06 3.80D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.43D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-10 2.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-12 1.30D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.92D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101688 0.000439363 -0.000069805 2 1 -0.000084997 0.000109922 -0.000215494 3 6 0.000383071 -0.000483763 -0.000159917 4 6 0.000020484 0.000060600 0.000057397 5 1 0.000011270 -0.000003686 0.000017968 6 1 -0.000003979 0.000014458 0.000014088 7 1 0.000132455 -0.000126135 0.000219910 8 1 0.000042367 -0.000010703 -0.000023620 9 6 -0.000101770 0.000439339 0.000069804 10 1 0.000084976 0.000109938 0.000215490 11 6 -0.000382980 -0.000483830 0.000159920 12 6 -0.000020496 0.000060595 -0.000057398 13 1 -0.000011269 -0.000003688 -0.000017969 14 1 0.000003976 0.000014458 -0.000014088 15 1 -0.000132430 -0.000126159 -0.000219905 16 1 -0.000042365 -0.000010711 0.000023620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483830 RMS 0.000179454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000368 at pt 21 Maximum DWI gradient std dev = 0.238467722 at pt 275 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 10.99720 # 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 1.539996 0.023033 0.279378 2 1 0 1.795699 -0.073310 1.321473 3 6 0 1.919500 1.091190 -0.388518 4 6 0 0.722472 -1.108864 -0.289291 5 1 0 0.676978 -1.034288 -1.370311 6 1 0 1.195964 -2.055144 -0.044449 7 1 0 1.675709 1.227225 -1.426286 8 1 0 2.485467 1.877066 0.074422 9 6 0 -1.540000 0.022745 -0.279379 10 1 0 -1.795685 -0.073649 -1.321473 11 6 0 -1.919703 1.090834 0.388514 12 6 0 -0.722265 -1.108998 0.289294 13 1 0 -0.676786 -1.034410 1.370315 14 1 0 -1.195581 -2.055366 0.044456 15 1 0 -1.675937 1.226917 1.426282 16 1 0 -2.485816 1.876602 -0.074429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077324 0.000000 3 C 1.315700 2.072548 0.000000 4 C 1.507621 2.195164 2.506583 0.000000 5 H 2.141075 3.069318 2.650554 1.084544 0.000000 6 H 2.131207 2.480542 3.246738 1.086088 1.751971 7 H 2.092316 3.042362 1.074664 2.767441 2.472860 8 H 2.091258 2.415549 1.073421 3.486576 3.719390 9 C 3.130270 3.701194 3.622379 2.529707 2.687461 10 H 3.701194 4.459058 4.003730 2.911732 2.653164 11 C 3.622379 4.003730 3.917048 3.504166 3.788452 12 C 2.529707 2.911732 3.504166 1.556286 2.172039 13 H 2.687461 2.653164 3.788451 2.172039 3.056748 14 H 3.443591 3.808815 4.448822 2.164759 2.559423 15 H 3.620353 3.708616 4.029776 3.761839 4.297697 16 H 4.446129 4.907349 4.485793 4.387743 4.489529 6 7 8 9 10 6 H 0.000000 7 H 3.593546 0.000000 8 H 4.139954 1.824864 0.000000 9 C 3.443591 3.620352 4.446129 0.000000 10 H 3.808815 3.708615 4.907348 1.077324 0.000000 11 C 4.448822 4.029775 4.485793 1.315700 2.072548 12 C 2.164759 3.761839 4.387743 1.507621 2.195164 13 H 2.559423 4.297696 4.489528 2.141075 3.069318 14 H 2.393197 4.602477 5.386560 2.131207 2.480543 15 H 4.602477 4.401213 4.423517 2.092316 3.042362 16 H 5.386561 4.423517 4.973511 2.091258 2.415549 11 12 13 14 15 11 C 0.000000 12 C 2.506583 0.000000 13 H 2.650554 1.084544 0.000000 14 H 3.246737 1.086088 1.751971 0.000000 15 H 1.074664 2.767441 2.472860 3.593546 0.000000 16 H 1.073421 3.486576 3.719390 4.139954 1.824864 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298126 2.4625848 1.8970041 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 220.3775877633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691084381 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= 4.45D-02 4.15D-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= 7.94D-04 5.20D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.48D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.37D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101540 0.000444034 -0.000070836 2 1 -0.000084970 0.000111563 -0.000245234 3 6 0.000317442 -0.000476142 -0.000150845 4 6 0.000023359 0.000043371 0.000062245 5 1 0.000012902 -0.000005315 0.000024913 6 1 -0.000006751 0.000018602 0.000014161 7 1 0.000125206 -0.000127376 0.000250915 8 1 0.000035649 -0.000008689 -0.000027149 9 6 -0.000101623 0.000444012 0.000070835 10 1 0.000084948 0.000111579 0.000245231 11 6 -0.000317354 -0.000476198 0.000150847 12 6 -0.000023368 0.000043366 -0.000062245 13 1 -0.000012901 -0.000005318 -0.000024913 14 1 0.000006747 0.000018604 -0.000014161 15 1 -0.000125181 -0.000127399 -0.000250912 16 1 -0.000035647 -0.000008696 0.000027149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476198 RMS 0.000176444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000413 at pt 23 Maximum DWI gradient std dev = 0.277112222 at pt 272 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.31146 # 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 1.537643 0.029813 0.280143 2 1 0 1.770968 -0.050326 1.328874 3 6 0 1.941378 1.082125 -0.398602 4 6 0 0.723589 -1.105987 -0.285723 5 1 0 0.683514 -1.037390 -1.367416 6 1 0 1.197321 -2.050339 -0.033523 7 1 0 1.720779 1.201709 -1.443630 8 1 0 2.505187 1.870872 0.062050 9 6 0 -1.537649 0.029525 -0.280143 10 1 0 -1.770958 -0.050660 -1.328874 11 6 0 -1.941580 1.081765 0.398598 12 6 0 -0.723383 -1.106120 0.285727 13 1 0 -0.683321 -1.037512 1.367419 14 1 0 -1.196939 -2.050562 0.033530 15 1 0 -1.721003 1.201394 1.443625 16 1 0 -2.505536 1.870405 -0.062057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.315696 2.072597 0.000000 4 C 1.507623 2.195073 2.506708 0.000000 5 H 2.140772 3.070315 2.648238 1.084606 0.000000 6 H 2.131018 2.487017 3.240252 1.086199 1.751951 7 H 2.092432 3.042514 1.074732 2.767778 2.468865 8 H 2.091220 2.415558 1.073407 3.486649 3.717506 9 C 3.125914 3.679980 3.636705 2.530339 2.693331 10 H 3.679980 4.428190 3.991247 2.902524 2.645667 11 C 3.636705 3.991247 3.963949 3.515349 3.807983 12 C 2.530339 2.902524 3.515349 1.555726 2.171857 13 H 2.693331 2.645667 3.807983 2.171857 3.057378 14 H 3.444810 3.806223 4.455278 2.163925 2.554461 15 H 3.653091 3.711311 4.101349 3.780302 4.323865 16 H 4.455578 4.890028 4.528762 4.397292 4.508799 6 7 8 9 10 6 H 0.000000 7 H 3.583047 0.000000 8 H 4.134675 1.824869 0.000000 9 C 3.444810 3.653090 4.455578 0.000000 10 H 3.806223 3.711311 4.890028 1.077358 0.000000 11 C 4.455278 4.101349 4.528762 1.315696 2.072597 12 C 2.163925 3.780302 4.397292 1.507623 2.195073 13 H 2.554461 4.323865 4.508799 2.140772 3.070315 14 H 2.395199 4.612196 5.392976 2.131018 2.487017 15 H 4.612196 4.492450 4.496403 2.092432 3.042513 16 H 5.392976 4.496402 5.012259 2.091220 2.415558 11 12 13 14 15 11 C 0.000000 12 C 2.506708 0.000000 13 H 2.648238 1.084606 0.000000 14 H 3.240252 1.086199 1.751951 0.000000 15 H 1.074732 2.767778 2.468865 3.583047 0.000000 16 H 1.073407 3.486649 3.717506 4.134675 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673298 2.4327571 1.8859504 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 220.1866785192 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691173184 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= 4.40D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.88D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-10 2.12D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-15 8.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104315 0.000442601 -0.000073585 2 1 -0.000081972 0.000109952 -0.000268535 3 6 0.000267078 -0.000466984 -0.000139348 4 6 0.000024760 0.000031348 0.000063184 5 1 0.000013759 -0.000005979 0.000030564 6 1 -0.000009247 0.000022414 0.000013270 7 1 0.000116590 -0.000125388 0.000275105 8 1 0.000030520 -0.000007919 -0.000029839 9 6 -0.000104397 0.000442579 0.000073583 10 1 0.000081951 0.000109968 0.000268533 11 6 -0.000266991 -0.000467031 0.000139350 12 6 -0.000024766 0.000031343 -0.000063184 13 1 -0.000013758 -0.000005982 -0.000030564 14 1 0.000009242 0.000022415 -0.000013270 15 1 -0.000116566 -0.000125410 -0.000275103 16 1 -0.000030519 -0.000007925 0.000029839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467031 RMS 0.000173964 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000449 at pt 23 Maximum DWI gradient std dev = 0.309908106 at pt 269 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 11.62576 # 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 1.534899 0.037001 0.280645 2 1 0 1.745519 -0.025922 1.335363 3 6 0 1.962767 1.072825 -0.408602 4 6 0 0.724778 -1.103258 -0.281920 5 1 0 0.690448 -1.041308 -1.364269 6 1 0 1.198823 -2.045383 -0.021649 7 1 0 1.765649 1.174932 -1.460213 8 1 0 2.524054 1.864890 0.049396 9 6 0 -1.534906 0.036714 -0.280645 10 1 0 -1.745514 -0.026252 -1.335363 11 6 0 -1.962967 1.072461 0.408599 12 6 0 -0.724572 -1.103392 0.281924 13 1 0 -0.690254 -1.041432 1.364273 14 1 0 -1.198442 -2.045606 0.021656 15 1 0 -1.765868 1.174608 1.460209 16 1 0 -2.524402 1.864419 -0.049403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077381 0.000000 3 C 1.315699 2.072645 0.000000 4 C 1.507636 2.195032 2.506791 0.000000 5 H 2.140465 3.071188 2.646064 1.084664 0.000000 6 H 2.130880 2.493708 3.233661 1.086305 1.751925 7 H 2.092539 3.042647 1.074787 2.768021 2.465154 8 H 2.091191 2.415574 1.073393 3.486699 3.715716 9 C 3.120697 3.657402 3.650153 2.530951 2.699736 10 H 3.657402 4.395461 3.977210 2.893445 2.639145 11 C 3.650153 3.977210 4.009888 3.526264 3.827753 12 C 2.530951 2.893445 3.526264 1.555164 2.171656 13 H 2.699736 2.639145 3.827753 2.171656 3.057987 14 H 3.446082 3.804189 4.461275 2.163089 2.548982 15 H 3.685185 3.713044 4.171995 3.798290 4.349880 16 H 4.463890 4.870645 4.570594 4.406625 4.528508 6 7 8 9 10 6 H 0.000000 7 H 3.572280 0.000000 8 H 4.129348 1.824867 0.000000 9 C 3.446082 3.685185 4.463890 0.000000 10 H 3.804189 3.713044 4.870645 1.077381 0.000000 11 C 4.461275 4.171994 4.570594 1.315699 2.072645 12 C 2.163089 3.798290 4.406625 1.507636 2.195032 13 H 2.548982 4.349880 4.528508 2.140465 3.071188 14 H 2.397656 4.621000 5.399049 2.130880 2.493708 15 H 4.621000 4.582629 4.568404 2.092539 3.042647 16 H 5.399049 4.568404 5.049423 2.091191 2.415574 11 12 13 14 15 11 C 0.000000 12 C 2.506791 0.000000 13 H 2.646063 1.084664 0.000000 14 H 3.233661 1.086305 1.751925 0.000000 15 H 1.074787 2.768021 2.465154 3.572280 0.000000 16 H 1.073393 3.486699 3.715716 4.129348 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061991 2.4043434 1.8752700 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 220.0087204466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691256197 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= 4.42D-02 4.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.07D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-12 1.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109050 0.000437389 -0.000077557 2 1 -0.000076655 0.000105994 -0.000286600 3 6 0.000225739 -0.000456935 -0.000125802 4 6 0.000025098 0.000022934 0.000061672 5 1 0.000013996 -0.000006033 0.000034755 6 1 -0.000011240 0.000025494 0.000011857 7 1 0.000106696 -0.000121034 0.000293841 8 1 0.000026565 -0.000007770 -0.000031636 9 6 -0.000109131 0.000437368 0.000077556 10 1 0.000076635 0.000106009 0.000286598 11 6 -0.000225654 -0.000456975 0.000125804 12 6 -0.000025102 0.000022929 -0.000061672 13 1 -0.000013994 -0.000006036 -0.000034755 14 1 0.000011236 0.000025496 -0.000011857 15 1 -0.000106673 -0.000121055 -0.000293839 16 1 -0.000026564 -0.000007775 0.000031636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456975 RMS 0.000171452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000480 at pt 23 Maximum DWI gradient std dev = 0.338663447 at pt 267 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.94007 # 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 1.531893 0.044514 0.280832 2 1 0 1.719611 -0.000392 1.340795 3 6 0 1.983811 1.063292 -0.418419 4 6 0 0.725996 -1.100601 -0.277990 5 1 0 0.697592 -1.045791 -1.360949 6 1 0 1.200399 -2.040256 -0.009158 7 1 0 1.810336 1.147104 -1.475845 8 1 0 2.542353 1.858986 0.036602 9 6 0 -1.531901 0.044228 -0.280833 10 1 0 -1.719611 -0.000717 -1.340795 11 6 0 -1.984009 1.062924 0.418416 12 6 0 -0.725791 -1.100735 0.277993 13 1 0 -0.697397 -1.045916 1.360953 14 1 0 -1.200019 -2.040479 0.009165 15 1 0 -1.810550 1.146772 1.475841 16 1 0 -2.542700 1.858513 -0.036608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077393 0.000000 3 C 1.315709 2.072694 0.000000 4 C 1.507661 2.195039 2.506840 0.000000 5 H 2.140157 3.071938 2.644040 1.084718 0.000000 6 H 2.130786 2.500599 3.226954 1.086406 1.751889 7 H 2.092642 3.042769 1.074834 2.768181 2.461745 8 H 2.091169 2.415598 1.073380 3.486729 3.714031 9 C 3.114852 3.633731 3.663011 2.531549 2.706553 10 H 3.633731 4.361098 3.962098 2.884492 2.633525 11 C 3.663011 3.962098 4.055106 3.536940 3.847570 12 C 2.531549 2.884492 3.536940 1.554607 2.171445 13 H 2.706553 2.633525 3.847570 2.171445 3.058553 14 H 3.447367 3.802556 4.466877 2.162259 2.543137 15 H 3.716845 3.714331 4.241740 3.815845 4.375555 16 H 4.471428 4.849748 4.611665 4.415766 4.548444 6 7 8 9 10 6 H 0.000000 7 H 3.561243 0.000000 8 H 4.123957 1.824862 0.000000 9 C 3.447367 3.716845 4.471427 0.000000 10 H 3.802556 3.714331 4.849748 1.077393 0.000000 11 C 4.466877 4.241740 4.611665 1.315709 2.072694 12 C 2.162259 3.815845 4.415766 1.507661 2.195039 13 H 2.543137 4.375555 4.548444 2.140157 3.071938 14 H 2.400488 4.629058 5.404807 2.130786 2.500600 15 H 4.629058 4.671537 4.639657 2.092642 3.042769 16 H 5.404807 4.639657 5.085580 2.091169 2.415598 11 12 13 14 15 11 C 0.000000 12 C 2.506840 0.000000 13 H 2.644040 1.084718 0.000000 14 H 3.226954 1.086406 1.751889 0.000000 15 H 1.074834 2.768181 2.461745 3.561243 0.000000 16 H 1.073380 3.486729 3.714031 4.123957 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): 5.3468150 2.3770305 1.8648157 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 219.8409998388 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691333680 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= 4.45D-02 4.15D-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= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-15 8.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115326 0.000429459 -0.000082225 2 1 -0.000069559 0.000100277 -0.000300699 3 6 0.000188738 -0.000445857 -0.000110364 4 6 0.000024642 0.000016813 0.000058441 5 1 0.000013747 -0.000005679 0.000037672 6 1 -0.000012747 0.000027801 0.000010111 7 1 0.000095635 -0.000114890 0.000308531 8 1 0.000023369 -0.000007888 -0.000032619 9 6 -0.000115406 0.000429437 0.000082224 10 1 0.000069541 0.000100290 0.000300697 11 6 -0.000188655 -0.000445891 0.000110365 12 6 -0.000024646 0.000016808 -0.000058441 13 1 -0.000013746 -0.000005682 -0.000037672 14 1 0.000012742 0.000027803 -0.000010111 15 1 -0.000095613 -0.000114909 -0.000308530 16 1 -0.000023368 -0.000007892 0.000032619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445891 RMS 0.000168646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000450 at pt 46 Maximum DWI gradient std dev = 0.365912596 at pt 353 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.25438 # 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 1.528721 0.052291 0.280669 2 1 0 1.693440 0.026053 1.345076 3 6 0 2.004615 1.053526 -0.427986 4 6 0 0.727216 -1.097959 -0.274007 5 1 0 0.704812 -1.050655 -1.357511 6 1 0 1.201999 -2.034943 0.003715 7 1 0 1.854848 1.118376 -1.490396 8 1 0 2.560295 1.853064 0.023762 9 6 0 -1.528731 0.052005 -0.280669 10 1 0 -1.693445 0.025733 -1.345077 11 6 0 -2.004811 1.053154 0.427982 12 6 0 -0.727011 -1.098093 0.274011 13 1 0 -0.704616 -1.050781 1.357514 14 1 0 -1.201620 -2.035166 -0.003708 15 1 0 -1.855057 1.118035 1.490393 16 1 0 -2.560640 1.852587 -0.023768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072747 0.000000 4 C 1.507697 2.195091 2.506859 0.000000 5 H 2.139848 3.072566 2.642173 1.084767 0.000000 6 H 2.130726 2.507682 3.220123 1.086503 1.751842 7 H 2.092742 3.042882 1.074873 2.768266 2.458645 8 H 2.091155 2.415632 1.073368 3.486744 3.712454 9 C 3.108555 3.609170 3.675496 2.532144 2.713698 10 H 3.609170 4.325265 3.946271 2.875668 2.628764 11 C 3.675496 3.946271 4.099777 3.547400 3.867306 12 C 2.532144 2.875668 3.547399 1.554059 2.171228 13 H 2.713698 2.628764 3.867306 2.171228 3.059060 14 H 3.448639 3.801213 4.472133 2.161441 2.537032 15 H 3.748225 3.715558 4.310615 3.832997 4.400761 16 H 4.478462 4.827749 4.652251 4.424741 4.568463 6 7 8 9 10 6 H 0.000000 7 H 3.549929 0.000000 8 H 4.118490 1.824855 0.000000 9 C 3.448639 3.748225 4.478462 0.000000 10 H 3.801213 3.715558 4.827749 1.077397 0.000000 11 C 4.472133 4.310615 4.652251 1.315727 2.072747 12 C 2.161441 3.832997 4.424741 1.507697 2.195091 13 H 2.537032 4.400761 4.568463 2.139848 3.072566 14 H 2.403631 4.636494 5.410277 2.130726 2.507682 15 H 4.636494 4.759044 4.710266 2.092742 3.042882 16 H 5.410277 4.710265 5.121156 2.091155 2.415632 11 12 13 14 15 11 C 0.000000 12 C 2.506859 0.000000 13 H 2.642173 1.084767 0.000000 14 H 3.220123 1.086503 1.751842 0.000000 15 H 1.074873 2.768266 2.458645 3.549929 0.000000 16 H 1.073368 3.486744 3.712454 4.118490 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3894970 2.3505900 1.8544796 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 219.6814485211 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000316 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691405427 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 4.15D-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= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.45D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123017 0.000419041 -0.000087105 2 1 -0.000061026 0.000093111 -0.000311730 3 6 0.000152656 -0.000433176 -0.000092990 4 6 0.000023544 0.000012018 0.000053778 5 1 0.000013101 -0.000005020 0.000039547 6 1 -0.000013847 0.000029392 0.000008086 7 1 0.000083441 -0.000107258 0.000320190 8 1 0.000020586 -0.000008075 -0.000032864 9 6 -0.000123095 0.000419018 0.000087103 10 1 0.000061009 0.000093123 0.000311729 11 6 -0.000152575 -0.000433204 0.000092992 12 6 -0.000023546 0.000012013 -0.000053778 13 1 -0.000013100 -0.000005023 -0.000039547 14 1 0.000013841 0.000029395 -0.000008086 15 1 -0.000083421 -0.000107275 -0.000320189 16 1 -0.000020584 -0.000008079 0.000032864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433204 RMS 0.000165392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000526 at pt 19 Maximum DWI gradient std dev = 0.394372283 at pt 350 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.56869 # 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 1.525463 0.060284 0.280130 2 1 0 1.667170 0.053245 1.348139 3 6 0 2.025261 1.043527 -0.437255 4 6 0 0.728415 -1.095286 -0.270030 5 1 0 0.712009 -1.055759 -1.353997 6 1 0 1.203589 -2.029432 0.016789 7 1 0 1.899186 1.088865 -1.503779 8 1 0 2.578045 1.847044 0.010943 9 6 0 -1.525474 0.059999 -0.280131 10 1 0 -1.667180 0.052930 -1.348140 11 6 0 -2.025455 1.043152 0.437251 12 6 0 -0.728211 -1.095420 0.270034 13 1 0 -0.711812 -1.055887 1.354001 14 1 0 -1.203211 -2.029657 -0.016782 15 1 0 -1.899389 1.088517 1.503775 16 1 0 -2.578389 1.846564 -0.010950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072805 0.000000 4 C 1.507748 2.195189 2.506849 0.000000 5 H 2.139540 3.073071 2.640464 1.084811 0.000000 6 H 2.130697 2.514945 3.213158 1.086594 1.751783 7 H 2.092840 3.042988 1.074906 2.768276 2.455858 8 H 2.091149 2.415679 1.073356 3.486744 3.710987 9 C 3.101952 3.583892 3.687782 2.532746 2.721109 10 H 3.583892 4.288101 3.930027 2.866984 2.624836 11 C 3.687782 3.930027 4.144039 3.557663 3.886863 12 C 2.532746 2.866984 3.557663 1.553522 2.171010 13 H 2.721109 2.624836 3.886863 2.171010 3.059496 14 H 3.449880 3.800076 4.477085 2.160640 2.530749 15 H 3.779441 3.717035 4.378641 3.849770 4.425401 16 H 4.485212 4.804986 4.692569 4.433572 4.588461 6 7 8 9 10 6 H 0.000000 7 H 3.538327 0.000000 8 H 4.112935 1.824848 0.000000 9 C 3.449880 3.779441 4.485212 0.000000 10 H 3.800076 3.717035 4.804986 1.077392 0.000000 11 C 4.477085 4.378641 4.692569 1.315753 2.072805 12 C 2.160640 3.849770 4.433572 1.507748 2.195189 13 H 2.530749 4.425401 4.588461 2.139540 3.073071 14 H 2.407034 4.643405 5.415485 2.130697 2.514945 15 H 4.643405 4.845054 4.780306 2.092840 3.042988 16 H 5.415485 4.780306 5.156481 2.091149 2.415679 11 12 13 14 15 11 C 0.000000 12 C 2.506849 0.000000 13 H 2.640464 1.084811 0.000000 14 H 3.213158 1.086594 1.751783 0.000000 15 H 1.074906 2.768276 2.455858 3.538327 0.000000 16 H 1.073356 3.486744 3.710987 4.112935 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4345196 2.3248461 1.8441786 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 219.5283943696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691470850 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= 4.50D-02 4.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-15 8.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132132 0.000405943 -0.000091776 2 1 -0.000051238 0.000084630 -0.000320132 3 6 0.000114984 -0.000418153 -0.000073516 4 6 0.000021872 0.000007879 0.000047734 5 1 0.000012106 -0.000004110 0.000040527 6 1 -0.000014602 0.000030301 0.000005789 7 1 0.000070079 -0.000098256 0.000329350 8 1 0.000017954 -0.000008207 -0.000032393 9 6 -0.000132207 0.000405918 0.000091775 10 1 0.000051222 0.000084640 0.000320131 11 6 -0.000114906 -0.000418174 0.000073517 12 6 -0.000021873 0.000007874 -0.000047734 13 1 -0.000012105 -0.000004112 -0.000040527 14 1 0.000014597 0.000030304 -0.000005789 15 1 -0.000070060 -0.000098270 -0.000329349 16 1 -0.000017953 -0.000008210 0.000032393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418174 RMS 0.000161592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 17 Maximum DWI gradient std dev = 0.427174707 at pt 348 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 12.88300 # 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 1.522193 0.068452 0.279197 2 1 0 1.640958 0.081032 1.349937 3 6 0 2.045821 1.033296 -0.446188 4 6 0 0.729579 -1.092540 -0.266109 5 1 0 0.719094 -1.060975 -1.350450 6 1 0 1.205139 -2.023716 0.029903 7 1 0 1.943340 1.058679 -1.515925 8 1 0 2.595754 1.840858 -0.001796 9 6 0 -1.522206 0.068167 -0.279197 10 1 0 -1.640973 0.080722 -1.349937 11 6 0 -2.046014 1.032916 0.446185 12 6 0 -0.729375 -1.092675 0.266113 13 1 0 -0.718896 -1.061105 1.350454 14 1 0 -1.204763 -2.023941 -0.029896 15 1 0 -1.943537 1.058322 1.515922 16 1 0 -2.596097 1.840375 0.001789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072869 0.000000 4 C 1.507812 2.195333 2.506811 0.000000 5 H 2.139234 3.073452 2.638914 1.084851 0.000000 6 H 2.130689 2.522378 3.206046 1.086679 1.751710 7 H 2.092935 3.043090 1.074935 2.768212 2.453384 8 H 2.091152 2.415741 1.073344 3.486732 3.709631 9 C 3.095184 3.558068 3.700024 2.533366 2.728730 10 H 3.558068 4.249752 3.913645 2.858451 2.621714 11 C 3.700024 3.913645 4.188012 3.567750 3.906162 12 C 2.533366 2.858451 3.567750 1.552999 2.170793 13 H 2.728730 2.621714 3.906162 2.170793 3.059853 14 H 3.451077 3.799076 4.481773 2.159857 2.524359 15 H 3.810592 3.719039 4.445839 3.866185 4.449394 16 H 4.491879 4.781781 4.732807 4.442283 4.608348 6 7 8 9 10 6 H 0.000000 7 H 3.526427 0.000000 8 H 4.107281 1.824839 0.000000 9 C 3.451077 3.810592 4.491879 0.000000 10 H 3.799076 3.719039 4.781781 1.077380 0.000000 11 C 4.481773 4.445839 4.732807 1.315787 2.072869 12 C 2.159857 3.866185 4.442283 1.507812 2.195333 13 H 2.524359 4.449394 4.608348 2.139234 3.073452 14 H 2.410644 4.649879 5.420460 2.130689 2.522378 15 H 4.649879 4.929493 4.849845 2.092935 3.043090 16 H 5.420460 4.849845 5.191853 2.091152 2.415741 11 12 13 14 15 11 C 0.000000 12 C 2.506811 0.000000 13 H 2.638914 1.084851 0.000000 14 H 3.206046 1.086679 1.751710 0.000000 15 H 1.074935 2.768212 2.453384 3.526427 0.000000 16 H 1.073344 3.486732 3.709631 4.107281 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.4821447 2.2996459 1.8338403 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 219.3803081009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691529035 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698750. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142690 0.000389809 -0.000095879 2 1 -0.000040291 0.000074892 -0.000325899 3 6 0.000073833 -0.000400029 -0.000051737 4 6 0.000019655 0.000003928 0.000040276 5 1 0.000010779 -0.000002983 0.000040647 6 1 -0.000015032 0.000030497 0.000003224 7 1 0.000055487 -0.000087914 0.000336086 8 1 0.000015282 -0.000008175 -0.000031160 9 6 -0.000142763 0.000389783 0.000095878 10 1 0.000040277 0.000074901 0.000325898 11 6 -0.000073758 -0.000400043 0.000051738 12 6 -0.000019656 0.000003924 -0.000040276 13 1 -0.000010778 -0.000002986 -0.000040647 14 1 0.000015026 0.000030500 -0.000003224 15 1 -0.000055470 -0.000087926 -0.000336085 16 1 -0.000015281 -0.000008178 0.000031160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400043 RMS 0.000157202 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 15 Maximum DWI gradient std dev = 0.468375309 at pt 344 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.19731 # 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 1.518994 0.076748 0.277853 2 1 0 1.614979 0.109254 1.350437 3 6 0 2.066371 1.022830 -0.454749 4 6 0 0.730688 -1.089678 -0.262298 5 1 0 0.725972 -1.066169 -1.346920 6 1 0 1.206623 -2.017789 0.042889 7 1 0 1.987295 1.027929 -1.526783 8 1 0 2.613580 1.834429 -0.014392 9 6 0 -1.519008 0.076464 -0.277854 10 1 0 -1.615000 0.108948 -1.350437 11 6 0 -2.066562 1.022447 0.454745 12 6 0 -0.730486 -1.089813 0.262301 13 1 0 -0.725773 -1.066300 1.346923 14 1 0 -1.206248 -2.018014 -0.042882 15 1 0 -1.987486 1.027564 1.526779 16 1 0 -2.613922 1.833942 0.014385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 C 1.507891 2.195522 2.506746 0.000000 5 H 2.138932 3.073708 2.637529 1.084887 0.000000 6 H 2.130697 2.529969 3.198777 1.086758 1.751621 7 H 2.093027 3.043185 1.074958 2.768075 2.451231 8 H 2.091165 2.415821 1.073334 3.486709 3.708391 9 C 3.088408 3.531895 3.712391 2.534021 2.736503 10 H 3.531895 4.210402 3.897426 2.850088 2.619363 11 C 3.712391 3.897426 4.231822 3.577685 3.925119 12 C 2.534021 2.850088 3.577685 1.552493 2.170581 13 H 2.736503 2.619363 3.925119 2.170581 3.060123 14 H 3.452222 3.798148 4.486246 2.159091 2.517935 15 H 3.841779 3.721847 4.512232 3.882265 4.472663 16 H 4.498682 4.758486 4.773168 4.450902 4.628033 6 7 8 9 10 6 H 0.000000 7 H 3.514216 0.000000 8 H 4.101511 1.824830 0.000000 9 C 3.452222 3.841779 4.498682 0.000000 10 H 3.798148 3.721847 4.758486 1.077360 0.000000 11 C 4.486246 4.512232 4.773168 1.315827 2.072938 12 C 2.159091 3.882265 4.450902 1.507891 2.195522 13 H 2.517935 4.472663 4.628033 2.138932 3.073708 14 H 2.414395 4.656011 5.425239 2.130697 2.529969 15 H 4.656011 5.012297 4.918948 2.093027 3.043185 16 H 5.425239 4.918948 5.227581 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 2.637529 1.084887 0.000000 14 H 3.198777 1.086758 1.751621 0.000000 15 H 1.074958 2.768075 2.451231 3.514216 0.000000 16 H 1.073334 3.486709 3.708391 4.101511 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326538 2.2748341 1.8233913 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 219.2355748310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 -0.000335 0.000000 Rot= 1.000000 0.000000 0.000286 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691578804 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698792. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 4.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.77D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-08 3.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-15 7.99D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154595 0.000370291 -0.000099109 2 1 -0.000028275 0.000063967 -0.000328611 3 6 0.000027712 -0.000378099 -0.000027491 4 6 0.000016919 -0.000000193 0.000031417 5 1 0.000009131 -0.000001692 0.000039832 6 1 -0.000015102 0.000029869 0.000000436 7 1 0.000039627 -0.000076258 0.000340037 8 1 0.000012419 -0.000007865 -0.000029066 9 6 -0.000154664 0.000370263 0.000099108 10 1 0.000028263 0.000063974 0.000328610 11 6 -0.000027642 -0.000378104 0.000027493 12 6 -0.000016919 -0.000000196 -0.000031417 13 1 -0.000009131 -0.000001694 -0.000039832 14 1 0.000015097 0.000029872 -0.000000436 15 1 -0.000039613 -0.000076267 -0.000340037 16 1 -0.000012418 -0.000007868 0.000029066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378104 RMS 0.000152252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000504 at pt 17 Maximum DWI gradient std dev = 0.524226149 at pt 511 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 13.51162 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31436 3 -0.00465 0.62861 4 -0.00964 0.94285 5 -0.01550 1.25707 6 -0.02165 1.57128 7 -0.02766 1.88545 8 -0.03324 2.19958 9 -0.03821 2.51361 10 -0.04254 2.82752 11 -0.04629 3.14143 12 -0.04954 3.45545 13 -0.05239 3.76962 14 -0.05490 4.08386 15 -0.05712 4.39814 16 -0.05907 4.71243 17 -0.06079 5.02673 18 -0.06230 5.34104 19 -0.06363 5.65534 20 -0.06481 5.96964 21 -0.06584 6.28395 22 -0.06674 6.59826 23 -0.06754 6.91257 24 -0.06823 7.22690 25 -0.06883 7.54123 26 -0.06936 7.85557 27 -0.06980 8.16989 28 -0.07018 8.48419 29 -0.07050 8.79846 30 -0.07077 9.11266 31 -0.07098 9.42679 32 -0.07117 9.74084 33 -0.07132 10.05484 34 -0.07145 10.36887 35 -0.07156 10.68299 36 -0.07167 10.99720 37 -0.07176 11.31146 38 -0.07185 11.62576 39 -0.07193 11.94007 40 -0.07201 12.25438 41 -0.07208 12.56869 42 -0.07215 12.88300 43 -0.07221 13.19731 44 -0.07226 13.51162 -------------------------------------------------------------------------- Total number of points: 43 Total number of gradient calculations: 44 Total number of Hessian calculations: 44 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518994 0.076748 0.277853 2 1 0 1.614979 0.109254 1.350437 3 6 0 2.066371 1.022830 -0.454749 4 6 0 0.730688 -1.089678 -0.262298 5 1 0 0.725972 -1.066169 -1.346920 6 1 0 1.206623 -2.017789 0.042889 7 1 0 1.987295 1.027929 -1.526783 8 1 0 2.613580 1.834429 -0.014392 9 6 0 -1.519008 0.076464 -0.277854 10 1 0 -1.615000 0.108948 -1.350437 11 6 0 -2.066562 1.022447 0.454745 12 6 0 -0.730486 -1.089813 0.262301 13 1 0 -0.725773 -1.066300 1.346923 14 1 0 -1.206248 -2.018014 -0.042882 15 1 0 -1.987486 1.027564 1.526779 16 1 0 -2.613922 1.833942 0.014385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 C 1.507891 2.195522 2.506746 0.000000 5 H 2.138932 3.073708 2.637529 1.084887 0.000000 6 H 2.130697 2.529969 3.198777 1.086758 1.751621 7 H 2.093027 3.043185 1.074958 2.768075 2.451231 8 H 2.091165 2.415821 1.073334 3.486709 3.708391 9 C 3.088408 3.531895 3.712391 2.534021 2.736503 10 H 3.531895 4.210402 3.897426 2.850088 2.619363 11 C 3.712391 3.897426 4.231822 3.577685 3.925119 12 C 2.534021 2.850088 3.577685 1.552493 2.170581 13 H 2.736503 2.619363 3.925119 2.170581 3.060123 14 H 3.452222 3.798148 4.486246 2.159091 2.517935 15 H 3.841779 3.721847 4.512232 3.882265 4.472663 16 H 4.498682 4.758486 4.773168 4.450902 4.628033 6 7 8 9 10 6 H 0.000000 7 H 3.514216 0.000000 8 H 4.101511 1.824830 0.000000 9 C 3.452222 3.841779 4.498682 0.000000 10 H 3.798148 3.721847 4.758486 1.077360 0.000000 11 C 4.486246 4.512232 4.773168 1.315827 2.072938 12 C 2.159091 3.882265 4.450902 1.507891 2.195522 13 H 2.517935 4.472663 4.628033 2.138932 3.073708 14 H 2.414395 4.656011 5.425239 2.130697 2.529969 15 H 4.656011 5.012297 4.918948 2.093027 3.043185 16 H 5.425239 4.918948 5.227581 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 2.637529 1.084887 0.000000 14 H 3.198777 1.086758 1.751621 0.000000 15 H 1.074958 2.768075 2.451231 3.514216 0.000000 16 H 1.073334 3.486709 3.708391 4.101511 1.824830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Rotational constants (GHZ): 5.5326538 2.2748341 1.8233913 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.548312 0.268845 -0.049950 -0.048455 2 H 0.398272 0.462423 -0.040426 -0.041344 0.002264 -0.000441 3 C 0.548312 -0.040426 5.185862 -0.078620 0.001887 0.000915 4 C 0.268845 -0.041344 -0.078620 5.459646 0.391173 0.387635 5 H -0.049950 0.002264 0.001887 0.391173 0.500305 -0.023300 6 H -0.048455 -0.000441 0.000915 0.387635 -0.023300 0.504488 7 H -0.054759 0.002328 0.399826 -0.002003 0.002350 0.000067 8 H -0.051179 -0.002170 0.396277 0.002621 0.000054 -0.000063 9 C 0.001074 0.000144 0.000818 -0.091709 -0.001501 0.003914 10 H 0.000144 0.000013 0.000025 -0.000211 0.001932 -0.000032 11 C 0.000818 0.000025 -0.000011 0.000742 0.000118 -0.000048 12 C -0.091709 -0.000211 0.000742 0.246644 -0.041275 -0.044728 13 H -0.001501 0.001932 0.000118 -0.041275 0.002894 -0.000989 14 H 0.003914 -0.000032 -0.000048 -0.044728 -0.000989 -0.001539 15 H 0.000060 0.000032 0.000002 -0.000006 0.000006 0.000000 16 H 0.000007 0.000000 0.000009 -0.000071 0.000000 0.000001 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 0.000818 -0.091709 2 H 0.002328 -0.002170 0.000144 0.000013 0.000025 -0.000211 3 C 0.399826 0.396277 0.000818 0.000025 -0.000011 0.000742 4 C -0.002003 0.002621 -0.091709 -0.000211 0.000742 0.246644 5 H 0.002350 0.000054 -0.001501 0.001932 0.000118 -0.041275 6 H 0.000067 -0.000063 0.003914 -0.000032 -0.000048 -0.044728 7 H 0.471516 -0.021811 0.000060 0.000032 0.000002 -0.000006 8 H -0.021811 0.467699 0.000007 0.000000 0.000009 -0.000071 9 C 0.000060 0.000007 5.267896 0.398272 0.548312 0.268845 10 H 0.000032 0.000000 0.398272 0.462423 -0.040426 -0.041344 11 C 0.000002 0.000009 0.548312 -0.040426 5.185862 -0.078620 12 C -0.000006 -0.000071 0.268845 -0.041344 -0.078620 5.459646 13 H 0.000006 0.000000 -0.049950 0.002264 0.001887 0.391173 14 H 0.000000 0.000001 -0.048455 -0.000441 0.000915 0.387635 15 H 0.000000 0.000000 -0.054759 0.002328 0.399826 -0.002003 16 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 0.002621 13 14 15 16 1 C -0.001501 0.003914 0.000060 0.000007 2 H 0.001932 -0.000032 0.000032 0.000000 3 C 0.000118 -0.000048 0.000002 0.000009 4 C -0.041275 -0.044728 -0.000006 -0.000071 5 H 0.002894 -0.000989 0.000006 0.000000 6 H -0.000989 -0.001539 0.000000 0.000001 7 H 0.000006 0.000000 0.000000 0.000000 8 H 0.000000 0.000001 0.000000 0.000000 9 C -0.049950 -0.048455 -0.054759 -0.051179 10 H 0.002264 -0.000441 0.002328 -0.002170 11 C 0.001887 0.000915 0.399826 0.396277 12 C 0.391173 0.387635 -0.002003 0.002621 13 H 0.500305 -0.023300 0.002350 0.000054 14 H -0.023300 0.504488 0.000067 -0.000063 15 H 0.002350 0.000067 0.471516 -0.021811 16 H 0.000054 -0.000063 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.415687 4 C -0.457340 5 H 0.214034 6 H 0.222575 7 H 0.202393 8 H 0.208625 9 C -0.191790 10 H 0.217192 11 C -0.415687 12 C -0.457340 13 H 0.214034 14 H 0.222575 15 H 0.202393 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004670 4 C -0.020731 9 C 0.025401 11 C -0.004670 12 C -0.020731 APT charges: 1 1 C -0.480147 2 H 0.423353 3 C -0.903149 4 C -0.914512 5 H 0.382131 6 H 0.501431 7 H 0.394910 8 H 0.595984 9 C -0.480147 10 H 0.423353 11 C -0.903149 12 C -0.914512 13 H 0.382131 14 H 0.501431 15 H 0.394910 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056795 3 C 0.087745 4 C -0.030950 9 C -0.056795 11 C 0.087745 12 C -0.030950 Electronic spatial extent (au): = 723.6981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1942 ZZ= -36.3209 XY= -0.0003 XZ= 0.5884 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6268 ZZ= 2.5001 XY= -0.0003 XZ= 0.5884 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0021 YYY= -0.6044 ZZZ= 0.0000 XYY= 0.0015 XXY= 7.6816 XXZ= 0.0002 XZZ= -0.0001 YZZ= 1.1670 YYZ= -0.0002 XYZ= -0.9345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1872 YYYY= -258.7950 ZZZZ= -99.8157 XXXY= -0.0265 XXXZ= 37.9983 YYYX= -0.0127 YYYZ= 0.0033 ZZZX= 28.6650 ZZZY= 0.0028 XXYY= -131.7676 XXZZ= -117.7540 YYZZ= -63.0238 XXYZ= 0.0014 YYXZ= 11.5269 ZZXY= -0.0051 N-N= 2.192355748310D+02 E-N=-9.767324401465D+02 KE= 2.312753299547D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 -0.001 52.554 -4.473 0.000 52.012 This type of calculation cannot be archived. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 12 minutes 57.9 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 3 19:27:44 2013.