Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6496. 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: EM64W-G09RevD.01 13-Apr-2013 24-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/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=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41247 -0.00189 0.2777 H 1.80447 -0.00219 1.2796 C 0.9787 1.20479 -0.25698 H 0.82429 1.27661 -1.31763 C 0.97535 -1.20753 -0.25656 H 1.29768 -2.12755 0.19891 H 1.30387 2.12403 0.19805 H 0.82101 -1.27939 -1.31723 C -1.41233 0.0021 -0.27782 H -1.80397 0.00284 -1.27985 C -0.97894 -1.20481 0.2566 H -0.82523 -1.27727 1.31731 C -0.97518 1.20744 0.25703 H -1.29778 2.12769 -0.19775 H -1.30385 -2.12386 -0.19904 H -0.82095 1.27843 1.31777 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 1.412474 -0.001893 0.277699 2 1 0 1.804467 -0.002187 1.279595 3 6 0 0.978703 1.204795 -0.256976 4 1 0 0.824288 1.276611 -1.317634 5 6 0 0.975353 -1.207528 -0.256559 6 1 0 1.297679 -2.127548 0.198915 7 1 0 1.303873 2.124028 0.198047 8 1 0 0.821008 -1.279391 -1.317227 9 6 0 -1.412329 0.002101 -0.277821 10 1 0 -1.803967 0.002837 -1.279850 11 6 0 -0.978941 -1.204807 0.256601 12 1 0 -0.825232 -1.277266 1.317310 13 6 0 -0.975181 1.207442 0.257032 14 1 0 -1.297784 2.127687 -0.197750 15 1 0 -1.303852 -2.123859 -0.199040 16 1 0 -0.820949 1.278432 1.317773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389291 2.121260 0.000000 4 H 2.127351 3.056415 1.074243 0.000000 5 C 1.389268 2.121332 2.412325 2.705485 0.000000 6 H 2.130211 2.437594 3.378475 3.756637 1.076005 7 H 2.130182 2.437444 1.075998 1.801501 3.378441 8 H 2.127351 3.056457 2.705583 2.556004 1.074245 9 C 2.878911 3.573981 2.676554 2.776337 2.676693 10 H 3.573720 4.423978 3.199097 2.920899 3.199489 11 C 2.676997 3.200027 3.146794 3.447795 2.020546 12 H 2.777534 2.922767 3.448649 4.023200 2.392496 13 C 2.676529 3.199262 2.020364 2.392164 3.146496 14 H 3.479463 4.042632 2.457160 2.545912 4.036617 15 H 3.479720 4.043452 4.036502 4.164544 2.457182 16 H 2.776538 2.921344 2.392489 3.106796 3.447495 6 7 8 9 10 6 H 0.000000 7 H 4.251581 0.000000 8 H 1.801464 3.756658 0.000000 9 C 3.479487 3.479480 2.776758 0.000000 10 H 4.042957 4.042561 2.921644 1.075845 0.000000 11 C 2.457189 4.036807 2.392137 1.389266 2.121263 12 H 2.545691 4.165890 3.106590 2.127418 3.056441 13 C 4.036264 2.457172 3.448032 1.389249 2.121313 14 H 5.000080 2.631594 4.165417 2.130176 2.437652 15 H 2.631795 5.000245 2.545290 2.130184 2.437438 16 H 4.164269 2.546308 4.022650 2.127128 3.056323 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 C 2.412252 2.705632 0.000000 14 H 3.378404 3.756650 1.075989 0.000000 15 H 1.076027 1.801421 3.378401 4.251551 0.000000 16 H 2.705093 2.555702 1.074243 1.801503 3.756262 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): 4.5907489 4.0338316 2.4717806 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 231.7614302576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322422 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 300 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03225 -0.95521 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74766 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57221 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14415 0.20678 0.28002 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34108 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57354 0.88002 0.88845 0.89367 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98264 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12133 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31546 1.33177 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45976 1.48860 1.61262 1.62743 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95840 2.00066 2.28233 2.30816 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303761 0.407691 0.438402 -0.049723 0.438514 -0.044477 2 H 0.407691 0.468696 -0.042375 0.002274 -0.042357 -0.002377 3 C 0.438402 -0.042375 5.373148 0.397085 -0.112859 0.003385 4 H -0.049723 0.002274 0.397085 0.474392 0.000558 -0.000042 5 C 0.438514 -0.042357 -0.112859 0.000558 5.373090 0.387640 6 H -0.044477 -0.002377 0.003385 -0.000042 0.387640 0.471766 7 H -0.044479 -0.002377 0.387642 -0.024072 0.003385 -0.000062 8 H -0.049725 0.002273 0.000554 0.001854 0.397095 -0.024082 9 C -0.052677 0.000010 -0.055842 -0.006396 -0.055823 0.001084 10 H 0.000010 0.000004 0.000214 0.000399 0.000219 -0.000016 11 C -0.055770 0.000218 -0.018441 0.000461 0.093246 -0.010541 12 H -0.006378 0.000396 0.000460 -0.000005 -0.020982 -0.000563 13 C -0.055846 0.000215 0.093380 -0.021016 -0.018452 0.000187 14 H 0.001083 -0.000016 -0.010556 -0.000562 0.000187 0.000000 15 H 0.001083 -0.000016 0.000187 -0.000011 -0.010543 -0.000292 16 H -0.006388 0.000398 -0.020994 0.000959 0.000461 -0.000011 7 8 9 10 11 12 1 C -0.044479 -0.049725 -0.052677 0.000010 -0.055770 -0.006378 2 H -0.002377 0.002273 0.000010 0.000004 0.000218 0.000396 3 C 0.387642 0.000554 -0.055842 0.000214 -0.018441 0.000460 4 H -0.024072 0.001854 -0.006396 0.000399 0.000461 -0.000005 5 C 0.003385 0.397095 -0.055823 0.000219 0.093246 -0.020982 6 H -0.000062 -0.024082 0.001084 -0.000016 -0.010541 -0.000563 7 H 0.471739 -0.000042 0.001084 -0.000016 0.000187 -0.000011 8 H -0.000042 0.474394 -0.006392 0.000397 -0.021010 0.000958 9 C 0.001084 -0.006392 5.303840 0.407689 0.438525 -0.049708 10 H -0.000016 0.000397 0.407689 0.468699 -0.042368 0.002273 11 C 0.000187 -0.021010 0.438525 -0.042368 5.373092 0.397084 12 H -0.000011 0.000958 -0.049708 0.002273 0.397084 0.474364 13 C -0.010548 0.000460 0.438382 -0.042365 -0.112890 0.000551 14 H -0.000292 -0.000011 -0.044473 -0.002376 0.003386 -0.000042 15 H 0.000000 -0.000564 -0.044488 -0.002379 0.387636 -0.024090 16 H -0.000561 -0.000005 -0.049759 0.002275 0.000553 0.001856 13 14 15 16 1 C -0.055846 0.001083 0.001083 -0.006388 2 H 0.000215 -0.000016 -0.000016 0.000398 3 C 0.093380 -0.010556 0.000187 -0.020994 4 H -0.021016 -0.000562 -0.000011 0.000959 5 C -0.018452 0.000187 -0.010543 0.000461 6 H 0.000187 0.000000 -0.000292 -0.000011 7 H -0.010548 -0.000292 0.000000 -0.000561 8 H 0.000460 -0.000011 -0.000564 -0.000005 9 C 0.438382 -0.044473 -0.044488 -0.049759 10 H -0.042365 -0.002376 -0.002379 0.002275 11 C -0.112890 0.003386 0.387636 0.000553 12 H 0.000551 -0.000042 -0.024090 0.001856 13 C 5.373221 0.387647 0.003387 0.397092 14 H 0.387647 0.471733 -0.000062 -0.024069 15 H 0.003387 -0.000062 0.471801 -0.000042 16 H 0.397092 -0.024069 -0.000042 0.474408 Mulliken charges: 1 1 C -0.225079 2 H 0.207344 3 C -0.433391 4 H 0.223845 5 C -0.433378 6 H 0.218403 7 H 0.218423 8 H 0.223844 9 C -0.225055 10 H 0.207341 11 C -0.433369 12 H 0.223835 13 C -0.433405 14 H 0.218424 15 H 0.218393 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017735 3 C 0.008877 5 C 0.008868 9 C -0.017715 11 C 0.008859 13 C 0.008845 APT charges: 1 1 C -0.373862 2 H 0.467547 3 C -0.980222 4 H 0.401416 5 C -0.980308 6 H 0.531893 7 H 0.531963 8 H 0.401521 9 C -0.373687 10 H 0.467478 11 C -0.980354 12 H 0.401668 13 C -0.980305 14 H 0.531996 15 H 0.531861 16 H 0.401395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.093685 3 C -0.046843 5 C -0.046894 9 C 0.093791 11 C -0.046826 13 C -0.046913 Electronic spatial extent (au): = 569.8721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= 0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6422 ZZ= -36.8760 XY= 0.0129 XZ= 2.0250 YZ= -0.0033 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3221 ZZ= 2.0883 XY= 0.0129 XZ= 2.0250 YZ= -0.0033 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.0008 ZZZ= 0.0002 XYY= -0.0009 XXY= 0.0040 XXZ= 0.0038 XZZ= -0.0023 YZZ= -0.0026 YYZ= 0.0002 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6242 YYYY= -308.2064 ZZZZ= -86.5026 XXXY= 0.0878 XXXZ= 13.2353 YYYX= 0.0252 YYYZ= -0.0187 ZZZX= 2.6545 ZZZY= -0.0056 XXYY= -111.4750 XXZZ= -73.4596 YYZZ= -68.8259 XXYZ= -0.0070 YYXZ= 4.0234 ZZXY= 0.0047 N-N= 2.317614302576D+02 E-N=-1.001863719168D+03 KE= 2.312266757866D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.862 0.011 69.190 7.399 -0.012 45.879 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 0.000011296 -0.000022283 -0.000031461 2 1 -0.000007367 -0.000008849 -0.000001910 3 6 -0.000033232 0.000004058 0.000028874 4 1 0.000014434 -0.000000661 0.000002444 5 6 0.000018633 -0.000011214 0.000016512 6 1 0.000004374 0.000012072 -0.000000722 7 1 -0.000003818 -0.000002415 -0.000002066 8 1 0.000007777 0.000010268 0.000004969 9 6 -0.000033305 -0.000056830 0.000034828 10 1 0.000002391 0.000004688 -0.000001441 11 6 -0.000025955 -0.000021598 -0.000047217 12 1 0.000016282 0.000026842 0.000002210 13 6 -0.000002136 0.000020694 0.000001471 14 1 0.000012020 0.000002937 -0.000007365 15 1 0.000005415 0.000022345 0.000003058 16 1 0.000013192 0.000019946 -0.000002184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056830 RMS 0.000018677 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 1.412477 0.005044 0.277698 2 1 0 1.804471 0.000687 1.279592 3 6 0 1.001470 1.201268 -0.260201 4 1 0 0.813757 1.274228 -1.314826 5 6 0 0.952564 -1.210990 -0.253338 6 1 0 1.297768 -2.126443 0.196745 7 1 0 1.303772 2.125136 0.200224 8 1 0 0.831541 -1.281811 -1.320033 9 6 0 -1.412328 0.009038 -0.277817 10 1 0 -1.803980 0.005716 -1.279843 11 6 0 -0.956172 -1.208333 0.253387 12 1 0 -0.835783 -1.279655 1.320109 13 6 0 -0.997969 1.203979 0.260259 14 1 0 -1.297673 2.128799 -0.199928 15 1 0 -1.303938 -2.122753 -0.196876 16 1 0 -0.810449 1.276023 1.314981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.374486 2.111200 0.000000 4 H 2.122599 3.055230 1.073683 0.000000 5 C 1.404371 2.131615 2.412763 2.705981 0.000000 6 H 2.136106 2.440079 3.371981 3.752823 1.076938 7 H 2.124290 2.434958 1.075597 1.805419 3.385085 8 H 2.132188 3.057686 2.705143 2.556106 1.075871 9 C 2.878912 3.573988 2.692237 2.762525 2.661162 10 H 3.573728 4.423986 3.215520 2.909105 3.183178 11 C 2.661460 3.183704 3.146793 3.428563 1.974854 12 H 2.791370 2.934597 3.468120 4.023206 2.382989 13 C 2.692211 3.215684 2.066070 2.401703 3.146496 14 H 3.476115 4.042418 2.479921 2.536026 4.027482 15 H 3.483052 4.043657 4.045742 4.156191 2.434400 16 H 2.762742 2.909561 2.402049 3.090944 3.428276 6 7 8 9 10 6 H 0.000000 7 H 4.251585 0.000000 8 H 1.797606 3.760514 0.000000 9 C 3.482831 3.476146 2.790600 0.000000 10 H 4.043174 4.042359 2.933481 1.075852 0.000000 11 C 2.434416 4.027677 2.382638 1.404368 2.131545 12 H 2.555589 4.174259 3.122550 2.132253 3.057668 13 C 4.045511 2.479949 3.467503 1.374446 2.111256 14 H 5.000076 2.632043 4.173781 2.124288 2.435169 15 H 2.631317 5.000240 2.555178 2.136079 2.439925 16 H 4.155937 2.536455 4.022678 2.122384 3.055142 11 12 13 14 15 11 C 0.000000 12 H 1.075861 0.000000 13 C 2.412683 2.705185 0.000000 14 H 3.385051 3.760508 1.075587 0.000000 15 H 1.076960 1.797561 3.371903 4.251558 0.000000 16 H 2.705595 2.555809 1.073681 1.805426 3.752455 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): 4.5906497 4.0329994 2.4714524 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 231.7601619527 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= -0.000010 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724551. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.620544268 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= 3.83D-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 7.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.36D-12 4.29D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000075602 0.003536381 0.000318937 2 1 0.000042927 0.000124564 -0.000016962 3 6 0.012520119 -0.001242133 -0.002167788 4 1 -0.000477843 -0.000159554 0.000499726 5 6 -0.012669834 -0.002333717 0.001560320 6 1 0.000000329 0.000205446 -0.000166745 7 1 0.000054837 -0.000092606 0.000008873 8 1 0.000407510 -0.000057474 0.000257610 9 6 -0.000089086 0.003501939 -0.000315951 10 1 -0.000047723 0.000138456 0.000013608 11 6 0.012656797 -0.002379550 -0.001589471 12 1 -0.000383554 -0.000039830 -0.000250898 13 6 -0.012559279 -0.001190256 0.002197007 14 1 -0.000045823 -0.000087153 -0.000018414 15 1 0.000010401 0.000215580 0.000168635 16 1 0.000504622 -0.000140092 -0.000498487 ------------------------------------------------------------------- Cartesian Forces: Max 0.012669834 RMS 0.003792613 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 = 0.000006092 at pt 1 Maximum DWI gradient std dev = 0.024437543 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 = 0.31440 NET REACTION COORDINATE UP TO THIS POINT = 0.31440 # 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 1.412474 0.011538 0.278112 2 1 0 1.805991 0.003257 1.279348 3 6 0 1.024245 1.198554 -0.263534 4 1 0 0.802579 1.271592 -1.310662 5 6 0 0.929634 -1.214836 -0.249977 6 1 0 1.298280 -2.125055 0.194154 7 1 0 1.306163 2.126013 0.201368 8 1 0 0.839601 -1.283768 -1.321034 9 6 0 -1.412356 0.015532 -0.278203 10 1 0 -1.805640 0.008424 -1.279538 11 6 0 -0.933215 -1.212233 0.249986 12 1 0 -0.843545 -1.281424 1.321050 13 6 0 -1.020785 1.201365 0.263610 14 1 0 -1.299984 2.129697 -0.201185 15 1 0 -1.304375 -2.121384 -0.194236 16 1 0 -0.799035 1.273601 1.310785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075823 0.000000 3 C 1.361290 2.102461 0.000000 4 H 2.117525 3.053466 1.072822 0.000000 5 C 1.419862 2.142566 2.415282 2.706201 0.000000 6 H 2.141289 2.442362 3.366148 3.747987 1.077799 7 H 2.118536 2.432685 1.075077 1.808276 3.392161 8 H 2.136181 3.058157 2.704500 2.555649 1.077042 9 C 2.879092 3.575454 2.708649 2.747653 2.645660 10 H 3.575268 4.426262 3.233717 2.898167 3.168293 11 C 2.645877 3.168635 3.147578 3.408518 1.928775 12 H 2.801624 2.944858 3.485662 4.019145 2.369962 13 C 2.708625 3.233859 2.111880 2.409963 3.147369 14 H 3.474731 4.044849 2.504587 2.527460 4.019885 15 H 3.486221 4.044740 4.055769 4.147041 2.411582 16 H 2.747725 2.898434 2.410075 3.071996 3.408312 6 7 8 9 10 6 H 0.000000 7 H 4.251081 0.000000 8 H 1.792747 3.763241 0.000000 9 C 3.486084 3.474832 2.801247 0.000000 10 H 4.044480 4.044821 2.944279 1.075823 0.000000 11 C 2.411624 4.020082 2.369831 1.419848 2.142562 12 H 2.563011 4.181574 3.132665 2.136177 3.058168 13 C 4.055608 2.504702 3.485400 1.361282 2.102478 14 H 5.001018 2.637056 4.181342 2.118549 2.432762 15 H 2.631477 5.001179 2.562793 2.141290 2.442382 16 H 4.146862 2.527700 4.018922 2.117495 3.053474 11 12 13 14 15 11 C 0.000000 12 H 1.077035 0.000000 13 C 2.415225 2.704410 0.000000 14 H 3.392134 3.763148 1.075076 0.000000 15 H 1.077798 1.792760 3.366112 4.251089 0.000000 16 H 2.706043 2.555434 1.072831 1.808288 3.747850 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): 4.5883591 4.0306755 2.4696164 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 231.7450515883 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000011 0.000021 -0.000002 Rot= 1.000000 0.000002 -0.000044 0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623962761 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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 6.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.87D-12 3.63D-07. 27 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= 3.05D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020776 0.005617743 0.000691247 2 1 0.000162320 0.000211976 -0.000034721 3 6 0.022672717 -0.001901680 -0.003929390 4 1 -0.000827038 -0.000252230 0.000671736 5 6 -0.022881541 -0.003786432 0.003331800 6 1 -0.000087722 0.000252531 -0.000248171 7 1 0.000349332 -0.000021307 -0.000001632 8 1 0.000532468 -0.000135969 0.000224885 9 6 -0.000021128 0.005625094 -0.000677331 10 1 -0.000166372 0.000213584 0.000036758 11 6 0.022889190 -0.003843699 -0.003347796 12 1 -0.000527298 -0.000133521 -0.000221735 13 6 -0.022682175 -0.001825263 0.003932225 14 1 -0.000348671 -0.000021078 0.000000173 15 1 0.000088675 0.000252131 0.000249452 16 1 0.000826467 -0.000251880 -0.000677499 ------------------------------------------------------------------- Cartesian Forces: Max 0.022889190 RMS 0.006820896 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 = 0.000017073 at pt 18 Maximum DWI gradient std dev = 0.017244077 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.62869 # 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 1.412419 0.017113 0.278797 2 1 0 1.808467 0.005399 1.278946 3 6 0 1.047188 1.196590 -0.267220 4 1 0 0.792340 1.269022 -1.306074 5 6 0 0.906544 -1.218480 -0.246333 6 1 0 1.297132 -2.123519 0.191825 7 1 0 1.311996 2.126830 0.201289 8 1 0 0.844904 -1.285450 -1.320749 9 6 0 -1.412298 0.021113 -0.278876 10 1 0 -1.808155 0.010583 -1.279114 11 6 0 -0.910120 -1.215937 0.246334 12 1 0 -0.848804 -1.283082 1.320756 13 6 0 -1.043738 1.199475 0.267295 14 1 0 -1.305810 2.130532 -0.201123 15 1 0 -1.303221 -2.119850 -0.191898 16 1 0 -0.788796 1.271028 1.306188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075774 0.000000 3 C 1.350072 2.095021 0.000000 4 H 2.112720 3.051489 1.072106 0.000000 5 C 1.434699 2.153560 2.419253 2.706245 0.000000 6 H 2.145498 2.444501 3.361000 3.742706 1.078719 7 H 2.113527 2.430700 1.074695 1.810530 3.399391 8 H 2.139461 3.058294 2.703954 2.555055 1.078265 9 C 2.879243 3.577763 2.725978 2.733649 2.629578 10 H 3.577600 4.429860 3.253234 2.889112 3.153859 11 C 2.629763 3.154151 3.148822 3.388710 1.882284 12 H 2.808793 2.953477 3.502175 4.013331 2.353973 13 C 2.725952 3.253357 2.158167 2.418988 3.148638 14 H 3.476439 4.050373 2.532433 2.522964 4.014030 15 H 3.487530 4.045080 4.065572 4.137296 2.387152 16 H 2.733712 2.889348 2.419089 3.053507 3.388532 6 7 8 9 10 6 H 0.000000 7 H 4.250386 0.000000 8 H 1.787386 3.765426 0.000000 9 C 3.487408 3.476547 2.808482 0.000000 10 H 4.044856 4.050362 2.952991 1.075774 0.000000 11 C 2.387182 4.014215 2.353867 1.434685 2.153557 12 H 2.566293 4.189244 3.137866 2.139456 3.058308 13 C 4.065422 2.532553 3.501957 1.350065 2.095036 14 H 5.002666 2.648557 4.189042 2.113536 2.430761 15 H 2.628515 5.002824 2.566120 2.145504 2.444534 16 H 4.137130 2.523198 4.013147 2.112692 3.051491 11 12 13 14 15 11 C 0.000000 12 H 1.078263 0.000000 13 C 2.419195 2.703862 0.000000 14 H 3.399359 3.765333 1.074693 0.000000 15 H 1.078719 1.787400 3.360968 4.250394 0.000000 16 H 2.706105 2.554856 1.072108 1.810535 3.742586 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): 4.5849972 4.0266217 2.4667231 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 231.7222943622 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 0.000011 0.000000 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628954011 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= 1.17D-09 5.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-12 3.33D-07. 27 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= 3.61D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087290 0.006002387 0.001166324 2 1 0.000314338 0.000200965 -0.000059148 3 6 0.029231391 -0.001624691 -0.005326718 4 1 -0.000917732 -0.000288625 0.000777101 5 6 -0.029360694 -0.004454767 0.004748145 6 1 -0.000287650 0.000272207 -0.000261615 7 1 0.000878805 0.000030203 -0.000121951 8 1 0.000357427 -0.000151495 0.000300243 9 6 0.000089461 0.006008175 -0.001154649 10 1 -0.000317820 0.000202848 0.000061171 11 6 0.029364940 -0.004531430 -0.004757303 12 1 -0.000353604 -0.000149802 -0.000300943 13 6 -0.029239743 -0.001531942 0.005324038 14 1 -0.000878144 0.000033004 0.000120567 15 1 0.000288895 0.000271840 0.000262169 16 1 0.000917421 -0.000288877 -0.000777432 ------------------------------------------------------------------- Cartesian Forces: Max 0.029364940 RMS 0.008734196 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 = 0.000017518 at pt 28 Maximum DWI gradient std dev = 0.010885727 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 0.94298 # 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 1.412274 0.021584 0.279737 2 1 0 1.811924 0.006772 1.278360 3 6 0 1.070319 1.195395 -0.271263 4 1 0 0.783893 1.266747 -1.301338 5 6 0 0.883470 -1.221776 -0.242369 6 1 0 1.293872 -2.121964 0.189929 7 1 0 1.322380 2.127622 0.199710 8 1 0 0.846956 -1.286781 -1.319217 9 6 0 -1.412151 0.025588 -0.279808 10 1 0 -1.811641 0.011974 -1.278511 11 6 0 -0.887043 -1.219293 0.242364 12 1 0 -0.850825 -1.284402 1.319214 13 6 0 -1.066875 1.198352 0.271336 14 1 0 -1.316187 2.131356 -0.199555 15 1 0 -1.299954 -2.118301 -0.189999 16 1 0 -0.780352 1.268747 1.301451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075726 0.000000 3 C 1.341032 2.089051 0.000000 4 H 2.108338 3.049463 1.071534 0.000000 5 C 1.448507 2.164248 2.424554 2.706303 0.000000 6 H 2.148693 2.446339 3.356716 3.737287 1.079653 7 H 2.109473 2.429227 1.074428 1.812241 3.406837 8 H 2.141975 3.058079 2.703571 2.554369 1.079426 9 C 2.879319 3.580907 2.744299 2.721508 2.612889 10 H 3.580762 4.434844 3.274253 2.883015 3.139961 11 C 2.613050 3.140214 3.150524 3.369783 1.835671 12 H 2.812069 2.959566 3.517074 4.005990 2.334576 13 C 2.744272 3.274361 2.204999 2.429675 3.150358 14 H 3.482148 4.059947 2.564484 2.524244 4.010463 15 H 3.486537 4.044230 4.074971 4.127474 2.360899 16 H 2.721566 2.883229 2.429773 3.036672 3.369627 6 7 8 9 10 6 H 0.000000 7 H 4.249692 0.000000 8 H 1.781793 3.767135 0.000000 9 C 3.486430 3.482260 2.811804 0.000000 10 H 4.044036 4.059949 2.959148 1.075726 0.000000 11 C 2.360923 4.010636 2.334489 1.448492 2.164246 12 H 2.564473 4.197382 3.137481 2.141969 3.058093 13 C 4.074832 2.564607 3.516886 1.341026 2.089066 14 H 5.005481 2.668606 4.197200 2.109481 2.429280 15 H 2.621506 5.005634 2.564329 2.148701 2.446376 16 H 4.127325 2.524476 4.005840 2.108315 3.049466 11 12 13 14 15 11 C 0.000000 12 H 1.079425 0.000000 13 C 2.424497 2.703478 0.000000 14 H 3.406803 3.767044 1.074426 0.000000 15 H 1.079653 1.781805 3.356687 4.249700 0.000000 16 H 2.706177 2.554183 1.071535 1.812245 3.737179 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): 4.5807750 4.0204274 2.4627003 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 231.6889807491 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.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=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634819580 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= 2.16D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-09 5.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-12 3.19D-07. 27 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= 2.78D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266505 0.005133581 0.001592253 2 1 0.000462216 0.000110247 -0.000087635 3 6 0.032429903 -0.000899499 -0.006263284 4 1 -0.000770326 -0.000255412 0.000796061 5 6 -0.032021641 -0.004302660 0.005666664 6 1 -0.000571616 0.000262307 -0.000219491 7 1 0.001561313 0.000064396 -0.000307062 8 1 0.000004393 -0.000126116 0.000399285 9 6 0.000267810 0.005138124 -0.001581748 10 1 -0.000465389 0.000112370 0.000089380 11 6 0.032024635 -0.004387496 -0.005674384 12 1 -0.000001165 -0.000125705 -0.000399967 13 6 -0.032435621 -0.000798706 0.006260466 14 1 -0.001560630 0.000069165 0.000305906 15 1 0.000572741 0.000261132 0.000219815 16 1 0.000769884 -0.000255729 -0.000796259 ------------------------------------------------------------------- Cartesian Forces: Max 0.032435621 RMS 0.009578591 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 = 0.000014776 at pt 33 Maximum DWI gradient std dev = 0.007884774 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 1.25725 # 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 1.412001 0.024930 0.280899 2 1 0 1.816360 0.007126 1.277539 3 6 0 1.093698 1.194857 -0.275645 4 1 0 0.777830 1.265046 -1.296701 5 6 0 0.860745 -1.224583 -0.238150 6 1 0 1.288265 -2.120518 0.188557 7 1 0 1.338246 2.128334 0.196442 8 1 0 0.845696 -1.287697 -1.316656 9 6 0 -1.411877 0.028936 -0.280963 10 1 0 -1.816104 0.012347 -1.277678 11 6 0 -0.864316 -1.222161 0.238140 12 1 0 -0.849540 -1.285319 1.316647 13 6 0 -1.090257 1.197886 0.275715 14 1 0 -1.332047 2.132117 -0.196296 15 1 0 -1.294339 -2.116868 -0.188625 16 1 0 -0.774292 1.267043 1.296814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075693 0.000000 3 C 1.334086 2.084545 0.000000 4 H 2.104491 3.047560 1.071100 0.000000 5 C 1.461020 2.174310 2.430918 2.706595 0.000000 6 H 2.150996 2.447782 3.353364 3.732101 1.080533 7 H 2.106391 2.428351 1.074267 1.813507 3.414518 8 H 2.143799 3.057549 2.703384 2.553723 1.080456 9 C 2.879235 3.584818 2.763568 2.711920 2.595757 10 H 3.584687 4.441166 3.296869 2.880644 3.126681 11 C 2.595897 3.126903 3.152740 3.352399 1.789607 12 H 2.811423 2.962933 3.530275 3.997785 2.312176 13 C 2.763539 3.296966 2.252480 2.442694 3.152590 14 H 3.492529 4.074341 2.601729 2.532645 4.009679 15 H 3.483106 4.041960 4.083849 4.118138 2.333027 16 H 2.711974 2.880840 2.442790 3.022484 3.352262 6 7 8 9 10 6 H 0.000000 7 H 4.249153 0.000000 8 H 1.776267 3.768467 0.000000 9 C 3.483011 3.492644 2.811196 0.000000 10 H 4.041789 4.074353 2.962569 1.075693 0.000000 11 C 2.333046 4.009842 2.312105 1.461005 2.174307 12 H 2.557412 4.206459 3.131792 2.143792 3.057564 13 C 4.083720 2.601854 3.530111 1.334081 2.084559 14 H 5.009895 2.699023 4.206293 2.106397 2.428399 15 H 2.610004 5.010043 2.557290 2.151004 2.447822 16 H 4.118002 2.532876 3.997660 2.104472 3.047563 11 12 13 14 15 11 C 0.000000 12 H 1.080455 0.000000 13 C 2.430862 2.703292 0.000000 14 H 3.414482 3.768379 1.074265 0.000000 15 H 1.080532 1.776278 3.353335 4.249160 0.000000 16 H 2.706479 2.553548 1.071102 1.813511 3.732001 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): 4.5761722 4.0113675 2.4574732 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 231.6429485043 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.640971228 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 9.51D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-07 8.34D-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= 5.90D-12 2.98D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-14 2.39D-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 -0.000473625 0.003716774 0.001852929 2 1 0.000580207 -0.000027361 -0.000120078 3 6 0.033103654 -0.000202742 -0.006695072 4 1 -0.000468123 -0.000164331 0.000741445 5 6 -0.031424130 -0.003552709 0.005993205 6 1 -0.000841515 0.000224787 -0.000151355 7 1 0.002271934 0.000067991 -0.000507719 8 1 -0.000369632 -0.000076298 0.000465618 9 6 0.000472509 0.003719987 -0.001843507 10 1 -0.000583261 -0.000025035 0.000121573 11 6 0.031427510 -0.003636637 -0.005999994 12 1 0.000372500 -0.000077107 -0.000466206 13 6 -0.033107046 -0.000100822 0.006692455 14 1 -0.002271395 0.000074813 0.000506716 15 1 0.000842501 0.000222823 0.000151589 16 1 0.000467911 -0.000164132 -0.000741602 ------------------------------------------------------------------- Cartesian Forces: Max 0.033107046 RMS 0.009579584 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= -0.0033228904 Current lowest Hessian eigenvalue = 0.0004361862 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011638 at pt 45 Maximum DWI gradient std dev = 0.006455199 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 1.57149 # 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 1.411594 0.027235 0.282222 2 1 0 1.821757 0.006263 1.276415 3 6 0 1.117474 1.194781 -0.280314 4 1 0 0.774614 1.264190 -1.292358 5 6 0 0.838852 -1.226787 -0.233826 6 1 0 1.280496 -2.119267 0.187681 7 1 0 1.360350 2.128801 0.191399 8 1 0 0.841494 -1.288127 -1.313400 9 6 0 -1.411472 0.031243 -0.282279 10 1 0 -1.821526 0.011504 -1.276541 11 6 0 -0.842420 -1.224423 0.233811 12 1 0 -0.845315 -1.285759 1.313384 13 6 0 -1.114035 1.197883 0.280382 14 1 0 -1.354148 2.132650 -0.191261 15 1 0 -1.286564 -2.115636 -0.187747 16 1 0 -0.771075 1.266190 1.292470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075682 0.000000 3 C 1.328953 2.081344 0.000000 4 H 2.101215 3.045896 1.070796 0.000000 5 C 1.472043 2.183424 2.437987 2.707321 0.000000 6 H 2.152579 2.448710 3.350897 3.727495 1.081313 7 H 2.104152 2.428029 1.074195 1.814435 3.422389 8 H 2.145041 3.056714 2.703380 2.553280 1.081319 9 C 2.878955 3.589417 2.783773 2.705437 2.578555 10 H 3.589298 4.448721 3.321195 2.882606 3.114199 11 C 2.578676 3.114393 3.155639 3.337243 1.745098 12 H 2.807292 2.963774 3.541962 3.989524 2.287741 13 C 2.783743 3.321282 2.300874 2.458638 3.155503 14 H 3.508032 4.094138 2.645079 2.549169 4.012091 15 H 3.477474 4.038302 4.092289 4.109969 2.304251 16 H 2.705487 2.882786 2.458732 3.011726 3.337122 6 7 8 9 10 6 H 0.000000 7 H 4.248820 0.000000 8 H 1.771090 3.769486 0.000000 9 C 3.477391 3.508150 2.807099 0.000000 10 H 4.038152 4.094158 2.963457 1.075682 0.000000 11 C 2.304267 4.012245 2.287682 1.472028 2.183422 12 H 2.545784 4.216993 3.121751 2.145034 3.056730 13 C 4.092170 2.645205 3.541819 1.328949 2.081357 14 H 5.016348 2.741340 4.216842 2.104158 2.428072 15 H 2.594370 5.016489 2.545683 2.152587 2.448752 16 H 4.109845 2.549398 3.989420 2.101199 3.045899 11 12 13 14 15 11 C 0.000000 12 H 1.081318 0.000000 13 C 2.437931 2.703290 0.000000 14 H 3.422352 3.769402 1.074194 0.000000 15 H 1.081313 1.771100 3.350869 4.248825 0.000000 16 H 2.707213 2.553114 1.070798 1.814437 3.727402 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): 4.5718441 3.9982605 2.4508505 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 231.5794543604 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000016 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.646978786 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 7.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-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 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 6.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.52D-12 3.01D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613826 0.002291846 0.001909447 2 1 0.000656268 -0.000175548 -0.000154386 3 6 0.032123780 0.000205714 -0.006660248 4 1 -0.000104103 -0.000039494 0.000640087 5 6 -0.028293813 -0.002488318 0.005696234 6 1 -0.001006526 0.000175160 -0.000089546 7 1 0.002895835 0.000028294 -0.000681506 8 1 -0.000641826 -0.000013941 0.000471602 9 6 0.000610336 0.002293975 -0.001901074 10 1 -0.000659291 -0.000173130 0.000155672 11 6 0.028298506 -0.002564208 -0.005702261 12 1 0.000644418 -0.000015622 -0.000472084 13 6 -0.032125754 0.000304195 0.006657962 14 1 -0.002895611 0.000036919 0.000680635 15 1 0.001007347 0.000172678 0.000089728 16 1 0.000104261 -0.000038519 -0.000640261 ------------------------------------------------------------------- Cartesian Forces: Max 0.032125754 RMS 0.008982992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008720 at pt 33 Maximum DWI gradient std dev = 0.005516462 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 1.88571 # 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 1.411114 0.028639 0.283634 2 1 0 1.828094 0.004055 1.274914 3 6 0 1.141905 1.194939 -0.285213 4 1 0 0.774608 1.264421 -1.288442 5 6 0 0.818441 -1.228293 -0.229633 6 1 0 1.271201 -2.118221 0.187139 7 1 0 1.389284 2.128733 0.184596 8 1 0 0.835109 -1.287964 -1.309862 9 6 0 -1.410995 0.032649 -0.283686 10 1 0 -1.827892 0.009319 -1.275030 11 6 0 -0.822005 -1.225984 0.229614 12 1 0 -0.838907 -1.285614 1.309841 13 6 0 -1.138467 1.198116 0.285280 14 1 0 -1.383081 2.132668 -0.184467 15 1 0 -1.277264 -2.114614 -0.187204 16 1 0 -0.771067 1.266432 1.288552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075691 0.000000 3 C 1.325261 2.079196 0.000000 4 H 2.098504 3.044528 1.070608 0.000000 5 C 1.481412 2.191288 2.445357 2.708620 0.000000 6 H 2.153577 2.448967 3.349158 3.723736 1.081971 7 H 2.102542 2.428087 1.074192 1.815132 3.430317 8 H 2.145800 3.055553 2.703487 2.553193 1.082004 9 C 2.878571 3.594683 2.805034 2.702528 2.561890 10 H 3.594575 4.457407 3.347405 2.889371 3.102840 11 C 2.561995 3.103010 3.159566 3.325024 1.703519 12 H 2.800528 2.962660 3.552598 3.982108 2.262757 13 C 2.805004 3.347483 2.350653 2.478075 3.159444 14 H 3.528964 4.119761 2.695374 2.574537 4.018060 15 H 3.470244 4.033583 4.100624 4.103752 2.275817 16 H 2.702574 2.889536 2.478166 3.004998 3.324917 6 7 8 9 10 6 H 0.000000 7 H 4.248596 0.000000 8 H 1.766498 3.770191 0.000000 9 C 3.470171 3.529082 2.800364 0.000000 10 H 4.033453 4.119787 2.962386 1.075691 0.000000 11 C 2.275830 4.018203 2.262710 1.481399 2.191287 12 H 2.531056 4.229512 3.108887 2.145793 3.055569 13 C 4.100514 2.695498 3.552474 1.325257 2.079209 14 H 5.025272 2.796825 4.229375 2.102547 2.428126 15 H 2.575814 5.025406 2.530973 2.153585 2.449010 16 H 4.103637 2.574762 3.982022 2.098490 3.044531 11 12 13 14 15 11 C 0.000000 12 H 1.082003 0.000000 13 C 2.445303 2.703401 0.000000 14 H 3.430279 3.770111 1.074191 0.000000 15 H 1.081971 1.766506 3.349131 4.248601 0.000000 16 H 2.708520 2.553036 1.070610 1.815134 3.723649 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): 4.5685071 3.9793593 2.4424492 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 231.4870521098 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000032 0.000000 Rot= 1.000000 0.000000 -0.000175 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652553373 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= 2.49D-03 1.68D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 6.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-07 6.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-10 6.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.14D-12 3.09D-07. 27 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= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000570885 0.001135572 0.001781344 2 1 0.000688596 -0.000304538 -0.000185072 3 6 0.030162627 0.000287137 -0.006252000 4 1 0.000252263 0.000092180 0.000518522 5 6 -0.023385412 -0.001355573 0.004834647 6 1 -0.001016683 0.000130219 -0.000056371 7 1 0.003348440 -0.000058790 -0.000801107 8 1 -0.000753278 0.000053498 0.000415505 9 6 0.000565848 0.001137198 -0.001774022 10 1 -0.000691586 -0.000302152 0.000186186 11 6 0.023391651 -0.001418384 -0.004839947 12 1 0.000755624 0.000051430 -0.000415895 13 6 -0.030164173 0.000379444 0.006250074 14 1 -0.003348681 -0.000048863 0.000800363 15 1 0.001017357 0.000127650 0.000056503 16 1 -0.000251707 0.000093972 -0.000518730 ------------------------------------------------------------------- Cartesian Forces: Max 0.030164173 RMS 0.008012337 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 = 0.005026764 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 2.19988 # 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 1.410734 0.029295 0.285057 2 1 0 1.835350 0.000456 1.273000 3 6 0 1.167297 1.195111 -0.290276 4 1 0 0.778159 1.265922 -1.285048 5 6 0 0.800347 -1.229034 -0.225889 6 1 0 1.261417 -2.117312 0.186639 7 1 0 1.425386 2.127741 0.176172 8 1 0 0.827588 -1.287061 -1.306507 9 6 0 -1.410619 0.033307 -0.285103 10 1 0 -1.835179 0.005745 -1.273106 11 6 0 -0.803905 -1.226773 0.225866 12 1 0 -0.831362 -1.284732 1.306482 13 6 0 -1.163861 1.198365 0.290341 14 1 0 -1.419188 2.131782 -0.176050 15 1 0 -1.267475 -2.113730 -0.186703 16 1 0 -0.774610 1.267953 1.285157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.322648 2.077818 0.000000 4 H 2.096337 3.043463 1.070520 0.000000 5 C 1.488970 2.197622 2.452606 2.710557 0.000000 6 H 2.154043 2.448371 3.347902 3.720977 1.082498 7 H 2.101319 2.428258 1.074236 1.815709 3.438061 8 H 2.146144 3.054037 2.703573 2.553552 1.082519 9 C 2.878390 3.600705 2.827626 2.703698 2.546641 10 H 3.600608 4.467154 3.375708 2.901331 3.093111 11 C 2.546730 3.093258 3.165053 3.316522 1.666646 12 H 2.792305 2.960436 3.562849 3.976484 2.239137 13 C 2.827595 3.375777 2.402379 2.501572 3.164944 14 H 3.555493 4.151423 2.753235 2.609200 4.027891 15 H 3.462357 4.028404 4.109412 4.100369 2.249469 16 H 2.703739 2.901481 2.501660 3.002841 3.316428 6 7 8 9 10 6 H 0.000000 7 H 4.248231 0.000000 8 H 1.762671 3.770487 0.000000 9 C 3.462294 3.555608 2.792169 0.000000 10 H 4.028291 4.151452 2.960201 1.075714 0.000000 11 C 2.249478 4.028023 2.239100 1.488957 2.197622 12 H 2.515346 4.244464 3.095131 2.146138 3.054055 13 C 4.109312 2.753357 3.562743 1.322644 2.077830 14 H 5.037061 2.866300 4.244341 2.101325 2.428295 15 H 2.556305 5.037186 2.515279 2.154052 2.448414 16 H 4.100265 2.609418 3.976414 2.096324 3.043466 11 12 13 14 15 11 C 0.000000 12 H 1.082518 0.000000 13 C 2.452555 2.703492 0.000000 14 H 3.438024 3.770412 1.074234 0.000000 15 H 1.082498 1.762678 3.347877 4.248235 0.000000 16 H 2.710465 2.553405 1.070522 1.815711 3.720896 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): 4.5668489 3.9524266 2.4316824 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 231.3449322582 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657529754 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 5.88D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.20D-10 6.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 2.99D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.000248534 0.000334526 0.001517903 2 1 0.000681994 -0.000394737 -0.000204763 3 6 0.027676813 0.000134350 -0.005580845 4 1 0.000559131 0.000206759 0.000395328 5 6 -0.017559220 -0.000341446 0.003581950 6 1 -0.000876060 0.000099510 -0.000059664 7 1 0.003577275 -0.000184676 -0.000854308 8 1 -0.000709157 0.000120388 0.000313670 9 6 0.000242976 0.000336511 -0.001511640 10 1 -0.000684886 -0.000392492 0.000205735 11 6 0.017566722 -0.000388532 -0.003586504 12 1 0.000711269 0.000118388 -0.000313984 13 6 -0.027678633 0.000218998 0.005579268 14 1 -0.003578083 -0.000174113 0.000853694 15 1 0.000876624 0.000097284 0.000059735 16 1 -0.000558233 0.000209281 -0.000395574 ------------------------------------------------------------------- Cartesian Forces: Max 0.027678633 RMS 0.006883761 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 = 0.000004339 at pt 33 Maximum DWI gradient std dev = 0.004927212 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 2.51395 # 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 1.410776 0.029358 0.286401 2 1 0 1.843458 -0.004455 1.270708 3 6 0 1.193834 1.195111 -0.295399 4 1 0 0.785582 1.268766 -1.282268 5 6 0 0.785474 -1.228982 -0.222941 6 1 0 1.252433 -2.116428 0.185786 7 1 0 1.468340 2.125407 0.166465 8 1 0 0.820104 -1.285242 -1.303805 9 6 0 -1.410666 0.033372 -0.286441 10 1 0 -1.843320 0.000861 -1.270804 11 6 0 -0.789024 -1.226761 0.222914 12 1 0 -0.823855 -1.282933 1.303775 13 6 0 -1.190400 1.198447 0.295463 14 1 0 -1.462153 2.129575 -0.166349 15 1 0 -1.258485 -2.112869 -0.185850 16 1 0 -0.782022 1.270829 1.282374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075741 0.000000 3 C 1.320809 2.076936 0.000000 4 H 2.094689 3.042676 1.070516 0.000000 5 C 1.494607 2.202223 2.459316 2.713101 0.000000 6 H 2.153971 2.446794 3.346829 3.719230 1.082899 7 H 2.100266 2.428245 1.074300 1.816264 3.445267 8 H 2.146118 3.052178 2.703462 2.554332 1.082881 9 C 2.879010 3.607696 2.851866 2.709498 2.533891 10 H 3.607608 4.477906 3.406164 2.918706 3.085626 11 C 2.533966 3.085752 3.172671 3.312494 1.636409 12 H 2.784013 2.958067 3.573392 3.973547 2.218944 13 C 2.851836 3.406225 2.456360 2.529563 3.172575 14 H 3.587424 4.188828 2.818536 2.653033 4.041650 15 H 3.455012 4.023559 4.119296 4.100707 2.227196 16 H 2.709534 2.918840 2.529646 3.005790 3.312412 6 7 8 9 10 6 H 0.000000 7 H 4.247370 0.000000 8 H 1.759733 3.770202 0.000000 9 C 3.454958 3.587535 2.783902 0.000000 10 H 4.023463 4.188858 2.957867 1.075740 0.000000 11 C 2.227203 4.041770 2.218915 1.494596 2.202224 12 H 2.501116 4.261973 3.082544 2.146112 3.052195 13 C 4.119206 2.818651 3.573303 1.320806 2.076947 14 H 5.051883 2.949334 4.261863 2.100271 2.428278 15 H 2.538274 5.051998 2.501064 2.153980 2.446837 16 H 4.100612 2.653241 3.973491 2.094677 3.042679 11 12 13 14 15 11 C 0.000000 12 H 1.082880 0.000000 13 C 2.459268 2.703386 0.000000 14 H 3.445232 3.770133 1.074299 0.000000 15 H 1.082899 1.759739 3.346806 4.247375 0.000000 16 H 2.713017 2.554194 1.070517 1.816266 3.719155 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): 4.5674346 3.9153422 2.4179192 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 231.1261702315 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000066 0.000000 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.661861940 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 6.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-03 1.55D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-05 7.22D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.56D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-12 2.84D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-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 0.000374918 -0.000132911 0.001180002 2 1 0.000646147 -0.000437857 -0.000207306 3 6 0.024975999 -0.000115344 -0.004758504 4 1 0.000794491 0.000286171 0.000281507 5 6 -0.011858181 0.000432234 0.002224192 6 1 -0.000642731 0.000083229 -0.000092872 7 1 0.003565210 -0.000325963 -0.000841429 8 1 -0.000565352 0.000180262 0.000194890 9 6 -0.000380127 -0.000129630 -0.001174778 10 1 -0.000648845 -0.000435826 0.000208158 11 6 0.011866354 0.000400614 -0.002227986 12 1 0.000567236 0.000178617 -0.000195147 13 6 -0.024978381 -0.000038985 0.004757236 14 1 -0.003566597 -0.000315490 0.000840952 15 1 0.000643222 0.000081619 0.000092870 16 1 -0.000793363 0.000289260 -0.000281786 ------------------------------------------------------------------- Cartesian Forces: Max 0.024978381 RMS 0.005808345 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 = 0.000002423 at pt 33 Maximum DWI gradient std dev = 0.005024707 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 = 0.31396 NET REACTION COORDINATE UP TO THIS POINT = 2.82791 # 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 1.411677 0.028984 0.287568 2 1 0 1.852250 -0.010418 1.268187 3 6 0 1.221375 1.194820 -0.300413 4 1 0 0.796980 1.272817 -1.280180 5 6 0 0.774373 -1.228182 -0.221037 6 1 0 1.245338 -2.115475 0.184191 7 1 0 1.516640 2.121465 0.156085 8 1 0 0.813620 -1.282383 -1.302090 9 6 0 -1.411573 0.033003 -0.287602 10 1 0 -1.852148 -0.005076 -1.268272 11 6 0 -0.777913 -1.225991 0.221006 12 1 0 -0.817346 -1.280094 1.302057 13 6 0 -1.217945 1.198240 0.300475 14 1 0 -1.510471 2.125775 -0.155974 15 1 0 -1.251384 -2.111934 -0.184256 16 1 0 -0.793403 1.274923 1.280284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075765 0.000000 3 C 1.319511 2.076321 0.000000 4 H 2.093515 3.042115 1.070579 0.000000 5 C 1.498433 2.205121 2.465168 2.716117 0.000000 6 H 2.153384 2.444310 3.345665 3.718324 1.083193 7 H 2.099234 2.427824 1.074356 1.816857 3.451567 8 H 2.145779 3.050078 2.702991 2.555348 1.083122 9 C 2.881246 3.615924 2.877916 2.720304 2.524556 10 H 3.615847 4.489567 3.438465 2.941263 3.080796 11 C 2.524619 3.080903 3.182666 3.313290 1.614001 12 H 2.776944 2.956343 3.584619 3.973833 2.203652 13 C 2.877887 3.438519 2.512242 2.562021 3.182582 14 H 3.623839 4.230774 2.889727 2.704756 4.058790 15 H 3.449354 4.019764 4.130697 4.105287 2.210444 16 H 2.720336 2.941382 2.562099 3.014183 3.313219 6 7 8 9 10 6 H 0.000000 7 H 4.245710 0.000000 8 H 1.757685 3.769177 0.000000 9 C 3.449308 3.623943 2.776853 0.000000 10 H 4.019683 4.230803 2.956176 1.075765 0.000000 11 C 2.210449 4.058898 2.203629 1.498424 2.205122 12 H 2.490412 4.281512 3.072725 2.145774 3.050095 13 C 4.130616 2.889835 3.584545 1.319509 2.076331 14 H 5.069359 3.043156 4.281416 2.099238 2.427854 15 H 2.523765 5.069463 2.490372 2.153392 2.444352 16 H 4.105202 2.704950 3.973788 2.093505 3.042117 11 12 13 14 15 11 C 0.000000 12 H 1.083122 0.000000 13 C 2.465124 2.702921 0.000000 14 H 3.451535 3.769115 1.074356 0.000000 15 H 1.083193 1.757690 3.345644 4.245716 0.000000 16 H 2.716041 2.555222 1.070580 1.816859 3.718255 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): 4.5705659 3.8673969 2.4008740 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 230.8112513903 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000080 0.000000 Rot= 1.000000 0.000000 -0.000194 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724453. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.665604789 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= 2.07D-05 7.49D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 4.73D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 2.69D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.001195067 -0.000353600 0.000831471 2 1 0.000594234 -0.000438763 -0.000191689 3 6 0.022285638 -0.000347088 -0.003897814 4 1 0.000949504 0.000322043 0.000184322 5 6 -0.007274922 0.000929290 0.001066497 6 1 -0.000405904 0.000075170 -0.000139251 7 1 0.003343971 -0.000446602 -0.000773003 8 1 -0.000400963 0.000226088 0.000090643 9 6 -0.001199434 -0.000348371 -0.000827213 10 1 -0.000596658 -0.000436971 0.000192434 11 6 0.007283136 0.000910107 -0.001069561 12 1 0.000402630 0.000224863 -0.000090853 13 6 -0.022288529 -0.000279005 0.003896798 14 1 -0.003345827 -0.000436854 0.000772662 15 1 0.000406339 0.000074198 0.000139178 16 1 -0.000948282 0.000325497 -0.000184622 ------------------------------------------------------------------- Cartesian Forces: Max 0.022288529 RMS 0.004929635 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 = 0.000000846 at pt 33 Maximum DWI gradient std dev = 0.005248482 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 = 0.31395 NET REACTION COORDINATE UP TO THIS POINT = 3.14185 # 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 1.413823 0.028317 0.288483 2 1 0 1.861497 -0.017067 1.265647 3 6 0 1.249517 1.194204 -0.305127 4 1 0 0.812057 1.277713 -1.278804 5 6 0 0.766760 -1.226750 -0.220178 6 1 0 1.240436 -2.114433 0.181611 7 1 0 1.567806 2.115970 0.145789 8 1 0 0.808464 -1.278498 -1.301421 9 6 0 -1.413725 0.032344 -0.288512 10 1 0 -1.861431 -0.011697 -1.265722 11 6 0 -0.770289 -1.224579 0.220144 12 1 0 -0.812165 -1.276225 1.301385 13 6 0 -1.246091 1.197710 0.305188 14 1 0 -1.561663 2.120430 -0.145684 15 1 0 -1.246476 -2.110902 -0.181678 16 1 0 -0.808461 1.279873 1.278905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075788 0.000000 3 C 1.318584 2.075820 0.000000 4 H 2.092727 3.041712 1.070698 0.000000 5 C 1.500874 2.206686 2.470080 2.719389 0.000000 6 H 2.152408 2.441269 3.344260 3.717926 1.083413 7 H 2.098182 2.426970 1.074376 1.817498 3.456788 8 H 2.145232 3.047938 2.702108 2.556313 1.083284 9 C 2.885822 3.625594 2.905693 2.736006 2.518830 10 H 3.625527 4.502005 3.472022 2.968212 3.078458 11 C 2.518882 3.078549 3.194689 3.318453 1.598877 12 H 2.771791 2.955541 3.596447 3.977194 2.193309 13 C 2.905667 3.472069 2.569154 2.598346 3.194618 14 H 3.663189 4.275368 2.964127 2.762006 4.078077 15 H 3.445940 4.017262 4.143543 4.113874 2.199165 16 H 2.736033 2.968316 2.598416 3.027864 3.318393 6 7 8 9 10 6 H 0.000000 7 H 4.243201 0.000000 8 H 1.756352 3.767416 0.000000 9 C 3.445902 3.663283 2.771718 0.000000 10 H 4.017194 4.275394 2.955402 1.075788 0.000000 11 C 2.199168 4.078172 2.193292 1.500865 2.206688 12 H 2.483879 4.301936 3.066112 2.145227 3.047955 13 C 4.143473 2.964224 3.596386 1.318581 2.075829 14 H 5.088510 3.143017 4.301853 2.098186 2.426996 15 H 2.513309 5.088601 2.483848 2.152416 2.441308 16 H 4.113799 2.762183 3.977159 2.092718 3.041714 11 12 13 14 15 11 C 0.000000 12 H 1.083283 0.000000 13 C 2.470041 2.702046 0.000000 14 H 3.456759 3.767362 1.074376 0.000000 15 H 1.083413 1.756356 3.344242 4.243207 0.000000 16 H 2.719322 2.556199 1.070699 1.817499 3.717864 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): 4.5762032 3.8101243 2.3808965 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 230.4028684295 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.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=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.668858089 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= 2.08D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.73D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 4.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-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= 3.89D-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 0.002009302 -0.000440592 0.000524521 2 1 0.000538076 -0.000413719 -0.000164059 3 6 0.019754463 -0.000511751 -0.003096462 4 1 0.001028177 0.000319464 0.000109191 5 6 -0.004239486 0.001205040 0.000265007 6 1 -0.000233953 0.000068533 -0.000181995 7 1 0.002992868 -0.000515887 -0.000667717 8 1 -0.000275526 0.000254448 0.000018464 9 6 -0.002012758 -0.000433345 -0.000521103 10 1 -0.000540195 -0.000412152 0.000164702 11 6 0.004247325 0.001194060 -0.000267424 12 1 0.000276996 0.000253544 -0.000018636 13 6 -0.019757660 -0.000451492 0.003095640 14 1 -0.002994979 -0.000507252 0.000667500 15 1 0.000234335 0.000068025 0.000181866 16 1 -0.001026983 0.000323075 -0.000109496 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757660 RMS 0.004260816 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 = 0.000000103 at pt 79 Maximum DWI gradient std dev = 0.005696443 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 3.45592 # 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 1.417382 0.027444 0.289123 2 1 0 1.871009 -0.024121 1.263260 3 6 0 1.277893 1.193291 -0.309410 4 1 0 0.830237 1.283028 -1.278067 5 6 0 0.761685 -1.224799 -0.220174 6 1 0 1.237200 -2.113349 0.177987 7 1 0 1.619525 2.109238 0.136195 8 1 0 0.804308 -1.273690 -1.301631 9 6 0 -1.417289 0.031484 -0.289147 10 1 0 -1.870979 -0.018724 -1.263325 11 6 0 -0.765203 -1.222641 0.220136 12 1 0 -0.807983 -1.271432 1.301591 13 6 0 -1.274472 1.196882 0.309470 14 1 0 -1.613413 2.113849 -0.136094 15 1 0 -1.243234 -2.109826 -0.178056 16 1 0 -0.826621 1.285251 1.278163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075815 0.000000 3 C 1.317914 2.075372 0.000000 4 H 2.092203 3.041412 1.070862 0.000000 5 C 1.502476 2.207443 2.474186 2.722689 0.000000 6 H 2.151235 2.438115 3.342616 3.717673 1.083590 7 H 2.097168 2.425848 1.074354 1.818168 3.461025 8 H 2.144599 3.045971 2.700885 2.556958 1.083400 9 C 2.893056 3.636751 2.934998 2.756029 2.516134 10 H 3.636694 4.515100 3.506327 2.998556 3.077938 11 C 2.516177 3.078014 3.208019 3.326923 1.589108 12 H 2.768469 2.955377 3.608471 3.982921 2.186733 13 C 2.934975 3.506368 2.626327 2.637706 3.207959 14 H 3.703999 4.320915 3.039263 2.822373 4.098137 15 H 3.444569 4.015727 4.157393 4.125622 2.191972 16 H 2.756053 2.998647 2.637768 3.046226 3.326872 6 7 8 9 10 6 H 0.000000 7 H 4.240067 0.000000 8 H 1.755475 3.765120 0.000000 9 C 3.444537 3.704081 2.768410 0.000000 10 H 4.015671 4.320937 2.955261 1.075815 0.000000 11 C 2.191975 4.098218 2.186720 1.502470 2.207445 12 H 2.480743 4.322022 3.062066 2.144595 3.045986 13 C 4.157333 3.039348 3.608420 1.317912 2.075380 14 H 5.108213 3.244388 4.321952 2.097173 2.425872 15 H 2.505859 5.108292 2.480719 2.151242 2.438151 16 H 4.125558 2.822530 3.982894 2.092195 3.041413 11 12 13 14 15 11 C 0.000000 12 H 1.083400 0.000000 13 C 2.474152 2.700831 0.000000 14 H 3.461001 3.765073 1.074353 0.000000 15 H 1.083590 1.755478 3.342600 4.240073 0.000000 16 H 2.722630 2.556858 1.070863 1.818169 3.717619 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): 4.5841297 3.7463816 2.3587629 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 229.9232957430 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000101 0.000000 Rot= 1.000000 0.000000 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.671709907 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 4.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-10 4.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.64D-12 2.44D-07. 26 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= 3.33D-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 0.002638724 -0.000479247 0.000283660 2 1 0.000482829 -0.000380239 -0.000133610 3 6 0.017446447 -0.000616551 -0.002407086 4 1 0.001045867 0.000293040 0.000057197 5 6 -0.002510853 0.001351188 -0.000219889 6 1 -0.000139584 0.000060742 -0.000213721 7 1 0.002599594 -0.000530626 -0.000547959 8 1 -0.000204063 0.000268223 -0.000024138 9 6 -0.002641468 -0.000470442 -0.000280939 10 1 -0.000484661 -0.000378869 0.000134156 11 6 0.002518180 0.001344836 0.000218003 12 1 0.000205364 0.000267504 0.000024001 13 6 -0.017449766 -0.000563462 0.002406415 14 1 -0.002601741 -0.000523212 0.000547839 15 1 0.000139909 0.000060482 0.000213562 16 1 -0.001044778 0.000296634 -0.000057490 ------------------------------------------------------------------- Cartesian Forces: Max 0.017449766 RMS 0.003736889 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 = 0.000000456 at pt 70 Maximum DWI gradient std dev = 0.006134225 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 3.77013 # 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 1.422287 0.026391 0.289502 2 1 0 1.880643 -0.031479 1.261106 3 6 0 1.306302 1.192115 -0.313208 4 1 0 0.850923 1.288441 -1.277841 5 6 0 0.758154 -1.222388 -0.220824 6 1 0 1.234845 -2.112285 0.173327 7 1 0 1.670365 2.101633 0.127661 8 1 0 0.800571 -1.268046 -1.302523 9 6 0 -1.422199 0.030447 -0.289522 10 1 0 -1.880648 -0.026054 -1.261162 11 6 0 -0.761660 -1.220239 0.220784 12 1 0 -0.804221 -1.265801 1.302481 13 6 0 -1.302887 1.195793 0.313266 14 1 0 -1.664288 2.106390 -0.127563 15 1 0 -1.240873 -2.108765 -0.173399 16 1 0 -0.847286 1.290735 1.277933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.317431 2.074973 0.000000 4 H 2.091840 3.041178 1.071059 0.000000 5 C 1.503647 2.207796 2.477666 2.725831 0.000000 6 H 2.150015 2.435174 3.340790 3.717287 1.083746 7 H 2.096274 2.424681 1.074304 1.818846 3.464489 8 H 2.143978 3.044314 2.699426 2.557102 1.083493 9 C 2.902824 3.649253 2.965595 2.779642 2.515602 10 H 3.649204 4.528706 3.541075 3.031445 3.078440 11 C 2.515638 3.078504 3.221966 3.337630 1.582674 12 H 2.766446 2.955293 3.620236 3.990202 2.182512 13 C 2.965576 3.541110 2.683347 2.679385 3.221916 14 H 3.745302 4.366397 3.113642 2.884175 4.117971 15 H 3.444647 4.014572 4.171745 4.139615 2.187241 16 H 2.779663 3.031523 2.679439 3.068534 3.337589 6 7 8 9 10 6 H 0.000000 7 H 4.236610 0.000000 8 H 1.754841 3.762539 0.000000 9 C 3.444620 3.745371 2.766399 0.000000 10 H 4.014525 4.366414 2.955197 1.075850 0.000000 11 C 2.187242 4.118039 2.182502 1.503641 2.207798 12 H 2.479780 4.340897 3.059641 2.143974 3.044328 13 C 4.171696 3.113715 3.620195 1.317430 2.074980 14 H 5.127643 3.344409 4.340838 2.096278 2.424702 15 H 2.499882 5.127708 2.479763 2.150021 2.435205 16 H 4.139561 2.884310 3.990181 2.091833 3.041180 11 12 13 14 15 11 C 0.000000 12 H 1.083492 0.000000 13 C 2.477638 2.699381 0.000000 14 H 3.464469 3.762501 1.074303 0.000000 15 H 1.083746 1.754844 3.340777 4.236616 0.000000 16 H 2.725782 2.557016 1.071059 1.818847 3.717240 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): 4.5941752 3.6789087 2.3352839 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 229.3998529164 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724309. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.674221170 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 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-05 8.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.91D-08 4.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.74D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 2.36D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.003009375 -0.000506145 0.000108071 2 1 0.000428113 -0.000348078 -0.000106281 3 6 0.015369714 -0.000682704 -0.001838094 4 1 0.001021995 0.000257228 0.000024336 5 6 -0.001602311 0.001431196 -0.000507740 6 1 -0.000098473 0.000052981 -0.000236040 7 1 0.002222812 -0.000509264 -0.000431923 8 1 -0.000172488 0.000273563 -0.000048263 9 6 -0.003011664 -0.000496479 -0.000105920 10 1 -0.000429700 -0.000346886 0.000106735 11 6 0.001609138 0.001427241 0.000506275 12 1 0.000173659 0.000272935 0.000048156 13 6 -0.015373031 -0.000636092 0.001837547 14 1 -0.002224843 -0.000502995 0.000431870 15 1 0.000098748 0.000052818 0.000235876 16 1 -0.001021042 0.000260681 -0.000024605 ------------------------------------------------------------------- Cartesian Forces: Max 0.015373031 RMS 0.003299537 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 = 0.006333110 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 4.08442 # 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 1.428330 0.025150 0.289651 2 1 0 1.890240 -0.039150 1.259210 3 6 0 1.334651 1.190701 -0.316511 4 1 0 0.873636 1.293778 -1.278007 5 6 0 0.755469 -1.219535 -0.222020 6 1 0 1.232790 -2.111265 0.167598 7 1 0 1.719687 2.093418 0.120346 8 1 0 0.796752 -1.261571 -1.303989 9 6 0 -1.428247 0.029225 -0.289667 10 1 0 -1.890280 -0.033698 -1.259258 11 6 0 -0.758962 -1.217392 0.221977 12 1 0 -0.800376 -1.259340 1.303944 13 6 0 -1.331242 1.194464 0.316569 14 1 0 -1.713647 2.098317 -0.120250 15 1 0 -1.238812 -2.107748 -0.167674 16 1 0 -0.869978 1.296148 1.278094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075891 0.000000 3 C 1.317086 2.074635 0.000000 4 H 2.091567 3.040995 1.071277 0.000000 5 C 1.504589 2.207953 2.480648 2.728702 0.000000 6 H 2.148814 2.432595 3.338819 3.716595 1.083891 7 H 2.095539 2.423623 1.074242 1.819510 3.467360 8 H 2.143416 3.043029 2.697793 2.556638 1.083573 9 C 2.914731 3.662793 2.997223 2.806167 2.516464 10 H 3.662752 4.542582 3.576046 3.066232 3.079296 11 C 2.516493 3.079348 3.236062 3.349821 1.578176 12 H 2.765111 2.954705 3.631379 3.998400 2.179634 13 C 2.997208 3.576077 2.740034 2.722870 3.236021 14 H 3.786563 4.411313 3.186598 2.946476 4.137032 15 H 3.445584 4.013237 4.186243 4.155197 2.183812 16 H 2.806185 3.066298 2.722917 3.094164 3.349788 6 7 8 9 10 6 H 0.000000 7 H 4.233043 0.000000 8 H 1.754331 3.759852 0.000000 9 C 3.445563 3.786620 2.765073 0.000000 10 H 4.013199 4.411326 2.954627 1.075891 0.000000 11 C 2.183813 4.137088 2.179626 1.504585 2.207956 12 H 2.480085 4.358051 3.058127 2.143413 3.043040 13 C 4.186203 3.186658 3.631346 1.317085 2.074641 14 H 5.146351 3.441758 4.358004 2.095542 2.423640 15 H 2.494241 5.146404 2.480071 2.148819 2.432622 16 H 4.155153 2.946589 3.998384 2.091562 3.040997 11 12 13 14 15 11 C 0.000000 12 H 1.083572 0.000000 13 C 2.480625 2.697755 0.000000 14 H 3.467344 3.759821 1.074242 0.000000 15 H 1.083890 1.754333 3.338808 4.233049 0.000000 16 H 2.728661 2.556567 1.071277 1.819510 3.716557 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): 4.6062582 3.6097483 2.3111141 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 228.8553383980 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000120 0.000000 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724281. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.676435311 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= 1.69D-05 8.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-08 3.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.44D-10 3.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-12 2.28D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 9.65D-09. 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 0.003136225 -0.000526945 -0.000014772 2 1 0.000372230 -0.000319454 -0.000083488 3 6 0.013512429 -0.000723079 -0.001377262 4 1 0.000973698 0.000221033 0.000004701 5 6 -0.001127002 0.001469174 -0.000695850 6 1 -0.000082940 0.000046859 -0.000253300 7 1 0.001887960 -0.000471376 -0.000329117 8 1 -0.000162664 0.000275420 -0.000062846 9 6 -0.003138253 -0.000517090 0.000016458 10 1 -0.000373610 -0.000318431 0.000083857 11 6 0.001133363 0.001466444 0.000694715 12 1 0.000163737 0.000274835 0.000062765 13 6 -0.013515661 -0.000682279 0.001376821 14 1 -0.001889800 -0.000466102 0.000329106 15 1 0.000083172 0.000046719 0.000253149 16 1 -0.000972883 0.000224270 -0.000004937 ------------------------------------------------------------------- Cartesian Forces: Max 0.013515661 RMS 0.002918120 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 = 0.006342665 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 = 0.31432 NET REACTION COORDINATE UP TO THIS POINT = 4.39874 # 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 1.435243 0.023711 0.289600 2 1 0 1.899586 -0.047167 1.257589 3 6 0 1.362893 1.189060 -0.319332 4 1 0 0.898047 1.298972 -1.278479 5 6 0 0.753223 -1.216251 -0.223737 6 1 0 1.230746 -2.110288 0.160695 7 1 0 1.767305 2.084750 0.114311 8 1 0 0.792506 -1.254205 -1.306004 9 6 0 -1.435165 0.027808 -0.289612 10 1 0 -1.899661 -0.041689 -1.257628 11 6 0 -0.756702 -1.214114 0.223692 12 1 0 -0.796102 -1.251990 1.305957 13 6 0 -1.359491 1.192908 0.319389 14 1 0 -1.761303 2.089786 -0.114217 15 1 0 -1.236764 -2.106776 -0.160774 16 1 0 -0.894370 1.301423 1.278562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075938 0.000000 3 C 1.316841 2.074362 0.000000 4 H 2.091349 3.040857 1.071506 0.000000 5 C 1.505381 2.207993 2.483215 2.731264 0.000000 6 H 2.147648 2.430431 3.336703 3.715504 1.084029 7 H 2.094963 2.422737 1.074177 1.820143 3.469762 8 H 2.142927 3.042134 2.695999 2.555507 1.083645 9 C 2.928266 3.676957 3.029606 2.835065 2.518146 10 H 3.676924 4.556383 3.611011 3.102414 3.079986 11 C 2.518169 3.080028 3.250046 3.363081 1.574823 12 H 2.763927 2.953078 3.641641 4.007101 2.177532 13 C 3.029595 3.611037 2.796311 2.767835 3.250014 14 H 3.827485 4.455393 3.257910 3.008826 4.155083 15 H 3.446945 4.011288 4.200701 4.172026 2.181065 16 H 2.835081 3.102470 2.767873 3.122694 3.363055 6 7 8 9 10 6 H 0.000000 7 H 4.229467 0.000000 8 H 1.753892 3.757147 0.000000 9 C 3.446928 3.827529 2.763897 0.000000 10 H 4.011258 4.455401 2.953015 1.075938 0.000000 11 C 2.181065 4.155127 2.177526 1.505378 2.207995 12 H 2.481212 4.373203 3.057126 2.142924 3.042144 13 C 4.200669 3.257958 3.641615 1.316840 2.074367 14 H 5.164161 3.536004 4.373165 2.094966 2.422750 15 H 2.488365 5.164203 2.481202 2.147652 2.430453 16 H 4.171992 3.008919 4.007089 2.091345 3.040858 11 12 13 14 15 11 C 0.000000 12 H 1.083645 0.000000 13 C 2.483197 2.695969 0.000000 14 H 3.469749 3.757123 1.074177 0.000000 15 H 1.084029 1.753894 3.336695 4.229472 0.000000 16 H 2.731232 2.555449 1.071506 1.820143 3.715473 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): 4.6203098 3.5402920 2.2867293 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 228.3057715600 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000124 0.000000 Rot= 1.000000 0.000000 -0.000091 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.678387164 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= 1.90D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-05 8.25D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.98D-08 3.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.16D-10 3.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 2.21D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-15 1.01D-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 0.003074189 -0.000537776 -0.000099482 2 1 0.000314584 -0.000293382 -0.000064495 3 6 0.011858746 -0.000743170 -0.001007841 4 1 0.000913506 0.000188320 -0.000006754 5 6 -0.000865354 0.001470614 -0.000835882 6 1 -0.000076259 0.000042883 -0.000268308 7 1 0.001599925 -0.000428753 -0.000242061 8 1 -0.000162665 0.000275951 -0.000072331 9 6 -0.003076063 -0.000528261 0.000100782 10 1 -0.000315788 -0.000292526 0.000064788 11 6 0.000871254 0.001468534 0.000835011 12 1 0.000163668 0.000275388 0.000072272 13 6 -0.011861831 -0.000707554 0.001007493 14 1 -0.001601550 -0.000424314 0.000242073 15 1 0.000076457 0.000042741 0.000268180 16 1 -0.000912818 0.000191304 0.000006556 ------------------------------------------------------------------- Cartesian Forces: Max 0.011861831 RMS 0.002578922 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 = 0.006287726 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 4.71307 # 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 1.442757 0.022071 0.289371 2 1 0 1.908413 -0.055545 1.256268 3 6 0 1.391004 1.187206 -0.321690 4 1 0 0.923959 1.304015 -1.279212 5 6 0 0.751186 -1.212558 -0.226003 6 1 0 1.228626 -2.109344 0.152461 7 1 0 1.813224 2.075716 0.109587 8 1 0 0.787597 -1.245858 -1.308591 9 6 0 -1.442684 0.026191 -0.289381 10 1 0 -1.908522 -0.050043 -1.256300 11 6 0 -0.754651 -1.210426 0.225956 12 1 0 -0.791163 -1.243659 1.308543 13 6 0 -1.387610 1.191138 0.321746 14 1 0 -1.807260 2.080882 -0.109493 15 1 0 -1.234639 -2.105835 -0.152545 16 1 0 -0.920263 1.306549 1.279291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.316667 2.074149 0.000000 4 H 2.091169 3.040759 1.071739 0.000000 5 C 1.506051 2.207936 2.485435 2.733540 0.000000 6 H 2.146515 2.428701 3.334430 3.713965 1.084163 7 H 2.094522 2.422026 1.074113 1.820735 3.471784 8 H 2.142513 3.041641 2.694044 2.553686 1.083712 9 C 2.942914 3.691282 3.062480 2.865938 2.520235 10 H 3.691256 4.569685 3.645703 3.139578 3.080097 11 C 2.520252 3.080131 3.263800 3.377229 1.572202 12 H 2.762459 2.949925 3.650837 4.016063 2.175923 13 C 3.062473 3.645726 2.852143 2.814101 3.263775 14 H 3.867868 4.498428 3.327548 3.071046 4.172046 15 H 3.448438 4.008394 4.215060 4.189989 2.178725 16 H 2.865953 3.139624 2.814132 3.153903 3.377211 6 7 8 9 10 6 H 0.000000 7 H 4.225910 0.000000 8 H 1.753508 3.754463 0.000000 9 C 3.448425 3.867901 2.762436 0.000000 10 H 4.008370 4.498432 2.949875 1.075988 0.000000 11 C 2.178726 4.172079 2.175918 1.506048 2.207937 12 H 2.483039 4.386180 3.056449 2.142512 3.041649 13 C 4.215036 3.327585 3.650818 1.316667 2.074153 14 H 5.181044 3.627109 4.386150 2.094524 2.422037 15 H 2.482080 5.181076 2.483031 2.146518 2.428719 16 H 4.189964 3.071119 4.016056 2.091165 3.040760 11 12 13 14 15 11 C 0.000000 12 H 1.083712 0.000000 13 C 2.485421 2.694021 0.000000 14 H 3.471774 3.754444 1.074113 0.000000 15 H 1.084163 1.753509 3.334424 4.225914 0.000000 16 H 2.733515 2.553641 1.071739 1.820735 3.713940 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): 4.6362209 3.4714807 2.2624654 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 227.7616292631 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000121 0.000000 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724111. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680106727 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 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-05 8.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-08 3.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 2.15D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.03D-08. 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 0.002883718 -0.000535540 -0.000158579 2 1 0.000256032 -0.000268546 -0.000048439 3 6 0.010392013 -0.000746709 -0.000714294 4 1 0.000849428 0.000159917 -0.000013376 5 6 -0.000711398 0.001439018 -0.000947689 6 1 -0.000071559 0.000040918 -0.000281596 7 1 0.001354982 -0.000386657 -0.000169865 8 1 -0.000166283 0.000275313 -0.000078148 9 6 -0.002885480 -0.000526721 0.000159561 10 1 -0.000257081 -0.000267856 0.000048663 11 6 0.000716820 0.001437296 0.000947032 12 1 0.000167230 0.000274763 0.000078107 13 6 -0.010394908 -0.000715693 0.000714024 14 1 -0.001356395 -0.000382914 0.000169887 15 1 0.000071733 0.000040769 0.000281495 16 1 -0.000848852 0.000162640 0.000013217 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394908 RMS 0.002275511 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 = 0.006257450 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.02742 # 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 1.450622 0.020236 0.288979 2 1 0 1.916428 -0.064269 1.255285 3 6 0 1.418968 1.185148 -0.323609 4 1 0 0.951274 1.308917 -1.280199 5 6 0 0.749225 -1.208487 -0.228862 6 1 0 1.226435 -2.108418 0.142740 7 1 0 1.857502 2.066367 0.106192 8 1 0 0.781860 -1.236444 -1.311785 9 6 0 -1.450554 0.024379 -0.288986 10 1 0 -1.916570 -0.058746 -1.255310 11 6 0 -0.752675 -1.206360 0.228813 12 1 0 -0.785395 -1.234264 1.311735 13 6 0 -1.415582 1.189163 0.323664 14 1 0 -1.851576 2.071659 -0.106100 15 1 0 -1.232443 -2.104913 -0.142826 16 1 0 -0.947559 1.311538 1.280274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.316544 2.073985 0.000000 4 H 2.091021 3.040697 1.071971 0.000000 5 C 1.506611 2.207779 2.487373 2.735591 0.000000 6 H 2.145416 2.427424 3.331985 3.711960 1.084293 7 H 2.094186 2.421466 1.074052 1.821280 3.473501 8 H 2.142180 3.041560 2.691934 2.551189 1.083775 9 C 2.958189 3.705294 3.095601 2.898503 2.522421 10 H 3.705273 4.582030 3.679831 3.177365 3.079280 11 C 2.522434 3.079306 3.277273 3.392223 1.570088 12 H 2.760357 2.944812 3.658841 4.025159 2.174664 13 C 3.095596 3.679850 2.907516 2.861594 3.277255 14 H 3.907548 4.540200 3.395537 3.133090 4.187911 15 H 3.449863 4.004289 4.229323 4.209094 2.176693 16 H 2.898516 3.177404 2.861619 3.187725 3.392211 6 7 8 9 10 6 H 0.000000 7 H 4.222370 0.000000 8 H 1.753177 3.751830 0.000000 9 C 3.449852 3.907572 2.760339 0.000000 10 H 4.004271 4.540200 2.944774 1.076040 0.000000 11 C 2.176693 4.187935 2.174661 1.506609 2.207780 12 H 2.485589 4.396863 3.056003 2.142179 3.041566 13 C 4.229305 3.395565 3.658827 1.316543 2.073988 14 H 5.197029 3.715152 4.396841 2.094188 2.421474 15 H 2.475408 5.197052 2.485583 2.145419 2.427437 16 H 4.209077 3.133146 4.025155 2.091018 3.040698 11 12 13 14 15 11 C 0.000000 12 H 1.083775 0.000000 13 C 2.487363 2.691917 0.000000 14 H 3.473494 3.751816 1.074052 0.000000 15 H 1.084293 1.753178 3.331980 4.222373 0.000000 16 H 2.735572 2.551155 1.071971 1.821280 3.711941 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): 4.6538452 3.4039693 2.2385644 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 227.2298013762 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000111 0.000000 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.681620629 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 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-05 8.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-08 3.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.71D-10 3.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-12 2.08D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-15 1.05D-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 0.002616552 -0.000519815 -0.000201012 2 1 0.000198413 -0.000244150 -0.000035013 3 6 0.009095121 -0.000737903 -0.000483690 4 1 0.000785924 0.000135328 -0.000016971 5 6 -0.000615568 0.001380539 -0.001035592 6 1 -0.000067087 0.000040774 -0.000292331 7 1 0.001147302 -0.000347078 -0.000110789 8 1 -0.000170320 0.000272893 -0.000080366 9 6 -0.002618205 -0.000511898 0.000201732 10 1 -0.000199324 -0.000243619 0.000035178 11 6 0.000620496 0.001379017 0.001035111 12 1 0.000171219 0.000272352 0.000080339 13 6 -0.009097804 -0.000710946 0.000483484 14 1 -0.001148520 -0.000343913 0.000110813 15 1 0.000067244 0.000040620 0.000292256 16 1 -0.000785444 0.000137799 0.000016850 ------------------------------------------------------------------- Cartesian Forces: Max 0.009097804 RMS 0.002004234 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 = 0.006314375 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.34176 # 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 1.458616 0.018219 0.288428 2 1 0 1.923344 -0.073297 1.254676 3 6 0 1.446770 1.182898 -0.325114 4 1 0 0.979944 1.313685 -1.281450 5 6 0 0.747250 -1.204076 -0.232352 6 1 0 1.224203 -2.107491 0.131408 7 1 0 1.900207 2.056739 0.104138 8 1 0 0.775182 -1.225909 -1.315608 9 6 0 -1.458555 0.022387 -0.288433 10 1 0 -1.923519 -0.067754 -1.254697 11 6 0 -0.750685 -1.201953 0.232302 12 1 0 -0.778682 -1.223749 1.315557 13 6 0 -1.443392 1.186995 0.325169 14 1 0 -1.894317 2.062153 -0.104046 15 1 0 -1.230207 -2.103992 -0.131497 16 1 0 -0.976213 1.316395 1.281522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076096 0.000000 3 C 1.316454 2.073858 0.000000 4 H 2.090903 3.040668 1.072199 0.000000 5 C 1.507070 2.207513 2.489092 2.737494 0.000000 6 H 2.144353 2.426618 3.329356 3.709485 1.084419 7 H 2.093926 2.421017 1.073993 1.821776 3.474975 8 H 2.141931 3.041900 2.689695 2.548064 1.083836 9 C 2.973664 3.718546 3.128746 2.932544 2.524467 10 H 3.718530 4.592966 3.713099 3.215461 3.077243 11 C 2.524477 3.077262 3.290446 3.408073 1.568348 12 H 2.757351 2.937378 3.665568 4.034326 2.173679 13 C 3.128744 3.713116 2.962419 2.910298 3.290435 14 H 3.946373 4.580481 3.461910 3.194974 4.202688 15 H 3.451071 3.998760 4.243506 4.229383 2.174939 16 H 2.932556 3.215492 2.910317 3.224187 3.408066 6 7 8 9 10 6 H 0.000000 7 H 4.218831 0.000000 8 H 1.752902 3.749285 0.000000 9 C 3.451064 3.946389 2.757338 0.000000 10 H 3.998746 4.580478 2.937349 1.076096 0.000000 11 C 2.174939 4.202705 2.173676 1.507068 2.207513 12 H 2.488927 4.405177 3.055737 2.141930 3.041904 13 C 4.243494 3.461930 3.665559 1.316453 2.073859 14 H 5.212152 3.800234 4.405162 2.093927 2.421023 15 H 2.468453 5.212168 2.488922 2.144355 2.426628 16 H 4.229372 3.195016 4.034325 2.090902 3.040668 11 12 13 14 15 11 C 0.000000 12 H 1.083836 0.000000 13 C 2.489084 2.689682 0.000000 14 H 3.474969 3.749275 1.073993 0.000000 15 H 1.084419 1.752903 3.329352 4.218833 0.000000 16 H 2.737481 2.548040 1.072199 1.821776 3.709472 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): 4.6730267 3.3382228 2.2152068 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 226.7150469302 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000095 0.000000 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724083. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.682952786 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 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-03 1.14D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-05 8.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.92D-08 3.33D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-10 3.41D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-12 2.02D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.13D-15 1.05D-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 0.002312932 -0.000491783 -0.000232098 2 1 0.000143960 -0.000219861 -0.000024386 3 6 0.007951049 -0.000721074 -0.000305743 4 1 0.000725011 0.000113674 -0.000018277 5 6 -0.000552607 0.001302710 -0.001097914 6 1 -0.000062929 0.000042324 -0.000299244 7 1 0.000971363 -0.000310759 -0.000063363 8 1 -0.000172892 0.000268011 -0.000078683 9 6 -0.002314462 -0.000484858 0.000232607 10 1 -0.000144746 -0.000219480 0.000024501 11 6 0.000557038 0.001301299 0.001097578 12 1 0.000173744 0.000267480 0.000078669 13 6 -0.007953517 -0.000697679 0.000305589 14 1 -0.000972408 -0.000308078 0.000063385 15 1 0.000063079 0.000042166 0.000299192 16 1 -0.000724614 0.000115908 0.000018190 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953517 RMS 0.001762401 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 = 0.006526731 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.65611 # 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 1.466555 0.016044 0.287719 2 1 0 1.928920 -0.082559 1.254469 3 6 0 1.474394 1.180459 -0.326241 4 1 0 1.009939 1.318311 -1.282987 5 6 0 0.745199 -1.199361 -0.236489 6 1 0 1.221957 -2.106541 0.118412 7 1 0 1.941400 2.046858 0.103410 8 1 0 0.767504 -1.214236 -1.320051 9 6 0 -1.466501 0.020235 -0.287722 10 1 0 -1.929128 -0.077001 -1.254485 11 6 0 -0.748618 -1.197244 0.236438 12 1 0 -0.770968 -1.212100 1.319999 13 6 0 -1.471024 1.184637 0.326296 14 1 0 -1.935546 2.052389 -0.103319 15 1 0 -1.227958 -2.103047 -0.118503 16 1 0 -1.006191 1.321112 1.283056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076155 0.000000 3 C 1.316385 2.073753 0.000000 4 H 2.090817 3.040665 1.072420 0.000000 5 C 1.507434 2.207124 2.490647 2.739328 0.000000 6 H 2.143330 2.426299 3.326532 3.706546 1.084541 7 H 2.093717 2.420642 1.073938 1.822223 3.476257 8 H 2.141772 3.042653 2.687363 2.544395 1.083894 9 C 2.988975 3.730657 3.161719 2.967879 2.526194 10 H 3.730645 4.602109 3.745237 3.253586 3.073765 11 C 2.526201 3.073779 3.303311 3.424791 1.566893 12 H 2.753262 2.927379 3.670980 4.043532 2.172920 13 C 3.161719 3.745251 3.016837 2.960209 3.303304 14 H 3.984206 4.619056 3.526704 3.256742 4.216397 15 H 3.451951 3.991654 4.257614 4.250870 2.173458 16 H 2.967891 3.253611 2.960224 3.263337 3.424787 6 7 8 9 10 6 H 0.000000 7 H 4.215276 0.000000 8 H 1.752687 3.746867 0.000000 9 C 3.451946 3.984216 2.753253 0.000000 10 H 3.991643 4.619052 2.927358 1.076155 0.000000 11 C 2.173458 4.216408 2.172918 1.507433 2.207124 12 H 2.493108 4.411104 3.055612 2.141772 3.042656 13 C 4.257607 3.526718 3.670975 1.316385 2.073755 14 H 5.226441 3.882458 4.411094 2.093718 2.420646 15 H 2.461346 5.226451 2.493105 2.143331 2.426305 16 H 4.250864 3.256773 4.043532 2.090815 3.040665 11 12 13 14 15 11 C 0.000000 12 H 1.083894 0.000000 13 C 2.490643 2.687355 0.000000 14 H 3.476254 3.746860 1.073938 0.000000 15 H 1.084541 1.752688 3.326529 4.215277 0.000000 16 H 2.739319 2.544378 1.072420 1.822224 3.706537 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): 4.6936253 3.2745595 2.1925252 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 226.2207199067 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000073 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684124643 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 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-05 8.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-10 3.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-12 1.96D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.81D-15 1.03D-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 0.002002733 -0.000453143 -0.000254369 2 1 0.000094823 -0.000195622 -0.000016880 3 6 0.006943431 -0.000699821 -0.000172387 4 1 0.000667211 0.000094117 -0.000017490 5 6 -0.000507759 0.001212573 -0.001131391 6 1 -0.000059533 0.000045396 -0.000301125 7 1 0.000822445 -0.000278015 -0.000026578 8 1 -0.000172737 0.000260147 -0.000072932 9 6 -0.002004122 -0.000447209 0.000254714 10 1 -0.000095495 -0.000195375 0.000016953 11 6 0.000511709 0.001211227 0.001131170 12 1 0.000173540 0.000259629 0.000072925 13 6 -0.006945698 -0.000679538 0.000172271 14 1 -0.000823342 -0.000275738 0.000026594 15 1 0.000059682 0.000045235 0.000301092 16 1 -0.000666887 0.000096135 0.000017431 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945698 RMS 0.001547544 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 = 0.006989435 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 5.97045 # 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 1.474295 0.013741 0.286852 2 1 0 1.932995 -0.091965 1.254667 3 6 0 1.501824 1.177832 -0.327033 4 1 0 1.041211 1.322762 -1.284827 5 6 0 0.743033 -1.194378 -0.241254 6 1 0 1.219709 -2.105534 0.103790 7 1 0 1.981160 2.036742 0.103946 8 1 0 0.758833 -1.201466 -1.325064 9 6 0 -1.474248 0.017954 -0.286855 10 1 0 -1.933235 -0.086396 -1.254680 11 6 0 -0.746436 -1.192266 0.241202 12 1 0 -0.762258 -1.199355 1.325012 13 6 0 -1.498462 1.182090 0.327087 14 1 0 -1.975339 2.042386 -0.103855 15 1 0 -1.225706 -2.102046 -0.103882 16 1 0 -1.037448 1.325657 1.284894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076217 0.000000 3 C 1.316329 2.073661 0.000000 4 H 2.090760 3.040684 1.072631 0.000000 5 C 1.507710 2.206604 2.492088 2.741158 0.000000 6 H 2.142347 2.426470 3.323506 3.703152 1.084658 7 H 2.093538 2.420304 1.073886 1.822625 3.477392 8 H 2.141702 3.043790 2.684988 2.540292 1.083949 9 C 3.003841 3.741346 3.194359 3.004331 2.527481 10 H 3.741338 4.609185 3.776033 3.291499 3.068723 11 C 2.527486 3.068733 3.315860 3.442356 1.565658 12 H 2.748008 2.914730 3.675097 4.052757 2.172352 13 C 3.194361 3.776045 3.070766 3.011311 3.315857 14 H 4.020949 4.655761 3.589975 3.318453 4.229073 15 H 3.452424 3.982897 4.271629 4.273507 2.172249 16 H 3.004341 3.291519 3.011322 3.305192 3.442356 6 7 8 9 10 6 H 0.000000 7 H 4.211681 0.000000 8 H 1.752533 3.744615 0.000000 9 C 3.452421 4.020954 2.748002 0.000000 10 H 3.982890 4.655756 2.914715 1.076217 0.000000 11 C 2.172249 4.229079 2.172351 1.507709 2.206604 12 H 2.498147 4.414710 3.055589 2.141702 3.043793 13 C 4.271626 3.589984 3.675095 1.316329 2.073661 14 H 5.239913 3.961956 4.414705 2.093538 2.420307 15 H 2.454220 5.239919 2.498145 2.142348 2.426474 16 H 4.273504 3.318474 4.052759 2.090759 3.040684 11 12 13 14 15 11 C 0.000000 12 H 1.083949 0.000000 13 C 2.492085 2.684982 0.000000 14 H 3.477390 3.744611 1.073886 0.000000 15 H 1.084658 1.752533 3.323504 4.211682 0.000000 16 H 2.741153 2.540281 1.072632 1.822625 3.703146 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): 4.7155348 3.2131626 2.1706046 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 225.7489516576 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685155182 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= 4.92D-02 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-05 8.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.34D-08 3.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-10 3.17D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-12 1.91D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.52D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.001707075 -0.000405646 -0.000268703 2 1 0.000052730 -0.000171512 -0.000012661 3 6 0.006056766 -0.000676617 -0.000077152 4 1 0.000612254 0.000076033 -0.000014706 5 6 -0.000471442 0.001115790 -0.001133225 6 1 -0.000057170 0.000049656 -0.000297024 7 1 0.000696523 -0.000248923 0.000000334 8 1 -0.000169014 0.000248961 -0.000063335 9 6 -0.001708304 -0.000400641 0.000268925 10 1 -0.000053298 -0.000171380 0.000012704 11 6 0.000474943 0.001114496 0.001133093 12 1 0.000169764 0.000248462 0.000063334 13 6 -0.006058858 -0.000659042 0.000077065 14 1 -0.000697297 -0.000246986 -0.000000324 15 1 0.000057324 0.000049494 0.000297004 16 1 -0.000611996 0.000077854 0.000014670 ------------------------------------------------------------------- Cartesian Forces: Max 0.006058858 RMS 0.001357088 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 = 0.007813891 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.28480 # 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 1.481740 0.011346 0.285834 2 1 0 1.935513 -0.101405 1.255248 3 6 0 1.529052 1.175010 -0.327549 4 1 0 1.073683 1.326983 -1.286981 5 6 0 0.740733 -1.189158 -0.246587 6 1 0 1.217450 -2.104430 0.087688 7 1 0 2.019589 2.026402 0.105622 8 1 0 0.749250 -1.187691 -1.330553 9 6 0 -1.481700 0.015582 -0.285836 10 1 0 -1.935783 -0.095830 -1.255259 11 6 0 -0.744120 -1.187053 0.246534 12 1 0 -0.752634 -1.185609 1.330500 13 6 0 -1.525699 1.179346 0.327603 14 1 0 -2.013802 2.032155 -0.105531 15 1 0 -1.223443 -2.100948 -0.087781 16 1 0 -1.069906 1.329974 1.287046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076283 0.000000 3 C 1.316278 2.073569 0.000000 4 H 2.090731 3.040719 1.072831 0.000000 5 C 1.507904 2.205950 2.493449 2.743035 0.000000 6 H 2.141406 2.427122 3.320277 3.699321 1.084768 7 H 2.093372 2.419973 1.073840 1.822983 3.478412 8 H 2.141714 3.045259 2.682623 2.535891 1.084000 9 C 3.018079 3.750462 3.226552 3.041718 2.528269 10 H 3.750456 4.614066 3.805360 3.329008 3.062111 11 C 2.528272 3.062118 3.328096 3.460702 1.564596 12 H 2.741616 2.899534 3.678007 4.061990 2.171949 13 C 3.226555 3.805369 3.124219 3.063571 3.328095 14 H 4.056556 4.690510 3.651822 3.380186 4.240780 15 H 3.452448 3.972519 4.285513 4.297160 2.171306 16 H 3.041727 3.329024 3.063579 3.349716 3.460703 6 7 8 9 10 6 H 0.000000 7 H 4.208030 0.000000 8 H 1.752434 3.742560 0.000000 9 C 3.452446 4.056558 2.741612 0.000000 10 H 3.972513 4.690505 2.899523 1.076283 0.000000 11 C 2.171306 4.240783 2.171948 1.507903 2.205950 12 H 2.504006 4.416171 3.055628 2.141714 3.045260 13 C 4.285511 3.651828 3.678007 1.316278 2.073570 14 H 5.252586 4.038918 4.416168 2.093372 2.419975 15 H 2.447195 5.252588 2.504005 2.141406 2.427125 16 H 4.297160 3.380201 4.061993 2.090731 3.040719 11 12 13 14 15 11 C 0.000000 12 H 1.084000 0.000000 13 C 2.493448 2.682619 0.000000 14 H 3.478411 3.742557 1.073840 0.000000 15 H 1.084768 1.752435 3.320276 4.208030 0.000000 16 H 2.743032 2.535884 1.072831 1.822983 3.699317 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): 4.7386931 3.1540774 2.1494764 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 225.3005588279 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000024 0.000000 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686060831 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 4.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-05 7.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.07D-08 2.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-10 3.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-12 1.85D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-15 9.61D-09. 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 0.001439503 -0.000351001 -0.000275276 2 1 0.000018783 -0.000147672 -0.000011542 3 6 0.005276365 -0.000652834 -0.000014573 4 1 0.000559543 0.000059035 -0.000010213 5 6 -0.000437212 0.001016513 -0.001102209 6 1 -0.000055786 0.000054554 -0.000286367 7 1 0.000590099 -0.000223344 0.000018168 8 1 -0.000161281 0.000234319 -0.000050629 9 6 -0.001440556 -0.000346823 0.000275411 10 1 -0.000019257 -0.000147632 0.000011563 11 6 0.000440302 0.001015277 0.001102141 12 1 0.000161974 0.000233849 0.000050632 13 6 -0.005278309 -0.000637611 0.000014506 14 1 -0.000590772 -0.000221695 -0.000018163 15 1 0.000055949 0.000054389 0.000286356 16 1 -0.000559345 0.000060677 0.000010193 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278309 RMS 0.001188249 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 = 0.009084255 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 6.59915 # 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 1.488847 0.008908 0.284676 2 1 0 1.936526 -0.110751 1.256169 3 6 0 1.556090 1.171977 -0.327864 4 1 0 1.107252 1.330895 -1.289454 5 6 0 0.738302 -1.183730 -0.252385 6 1 0 1.215156 -2.103181 0.070364 7 1 0 2.056836 2.015840 0.108245 8 1 0 0.738913 -1.173065 -1.336380 9 6 0 -1.488814 0.013164 -0.284677 10 1 0 -1.936826 -0.105173 -1.256179 11 6 0 -0.741672 -1.181632 0.252333 12 1 0 -0.742254 -1.171013 1.336327 13 6 0 -1.552746 1.176391 0.327917 14 1 0 -2.051081 2.021699 -0.108155 15 1 0 -1.221145 -2.099706 -0.070457 16 1 0 -1.103462 1.333983 1.289518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076352 0.000000 3 C 1.316228 2.073471 0.000000 4 H 2.090729 3.040762 1.073017 0.000000 5 C 1.508024 2.205167 2.494761 2.744990 0.000000 6 H 2.140503 2.428227 3.316848 3.695081 1.084872 7 H 2.093207 2.419627 1.073798 1.823300 3.479344 8 H 2.141794 3.046982 2.680319 2.531342 1.084047 9 C 3.031607 3.757994 3.258244 3.079862 2.528565 10 H 3.757989 4.616794 3.833190 3.365978 3.054046 11 C 2.528566 3.054050 3.340032 3.479715 1.563671 12 H 2.734227 2.882091 3.679881 4.071234 2.171685 13 C 3.258247 3.833198 3.177252 3.116946 3.340033 14 H 4.091055 4.723318 3.712410 3.442056 4.251615 15 H 3.452018 3.960652 4.299210 4.321621 2.170608 16 H 3.079870 3.365991 3.116952 3.396817 3.479718 6 7 8 9 10 6 H 0.000000 7 H 4.204307 0.000000 8 H 1.752384 3.740719 0.000000 9 C 3.452017 4.091055 2.734225 0.000000 10 H 3.960649 4.723313 2.882084 1.076352 0.000000 11 C 2.170608 4.251616 2.171685 1.508024 2.205167 12 H 2.510588 4.415782 3.055687 2.141794 3.046983 13 C 4.299210 3.712413 3.679882 1.316228 2.073472 14 H 5.264485 4.113618 4.415781 2.093208 2.419627 15 H 2.440369 5.264486 2.510588 2.140504 2.428229 16 H 4.321622 3.442066 4.071238 2.090729 3.040762 11 12 13 14 15 11 C 0.000000 12 H 1.084047 0.000000 13 C 2.494760 2.680316 0.000000 14 H 3.479343 3.740717 1.073798 0.000000 15 H 1.084872 1.752384 3.316847 4.204306 0.000000 16 H 2.744989 2.531337 1.073017 1.823300 3.695078 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): 4.7630867 3.0972123 2.1291127 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 224.8749210013 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686855446 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 4.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-03 1.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-05 7.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-08 3.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.89D-10 2.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-12 1.79D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-15 9.29D-09. 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 0.001206950 -0.000290826 -0.000274168 2 1 -0.000006716 -0.000124255 -0.000012893 3 6 0.004588301 -0.000629071 0.000020284 4 1 0.000508548 0.000042912 -0.000004610 5 6 -0.000400861 0.000917598 -0.001039466 6 1 -0.000055021 0.000059329 -0.000269067 7 1 0.000499998 -0.000200889 0.000027959 8 1 -0.000149529 0.000216331 -0.000036025 9 6 -0.001207817 -0.000287355 0.000274245 10 1 0.000006328 -0.000124284 0.000012902 11 6 0.000403581 0.000916437 0.001039441 12 1 0.000150159 0.000215897 0.000036030 13 6 -0.004590124 -0.000615892 -0.000020337 14 1 -0.000500589 -0.000199484 -0.000027958 15 1 0.000055194 0.000059164 0.000269063 16 1 -0.000508404 0.000044388 0.000004600 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590124 RMS 0.001038131 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 = 0.010824201 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 = 0.31436 NET REACTION COORDINATE UP TO THIS POINT = 6.91351 # 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 1.495619 0.006480 0.283400 2 1 0 1.936178 -0.119856 1.257377 3 6 0 1.582971 1.168714 -0.328074 4 1 0 1.141804 1.334391 -1.292260 5 6 0 0.735763 -1.178117 -0.258508 6 1 0 1.212792 -2.101738 0.052175 7 1 0 2.093087 2.005055 0.111561 8 1 0 0.728049 -1.157790 -1.342378 9 6 0 -1.495593 0.010755 -0.283401 10 1 0 -1.936506 -0.114280 -1.257386 11 6 0 -0.739117 -1.176027 0.258455 12 1 0 -0.731346 -1.155769 1.342326 13 6 0 -1.579636 1.173205 0.328127 14 1 0 -2.087365 2.011016 -0.111470 15 1 0 -1.218776 -2.098270 -0.052269 16 1 0 -1.138003 1.337579 1.292323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.316176 2.073361 0.000000 4 H 2.090751 3.040809 1.073188 0.000000 5 C 1.508083 2.204273 2.496040 2.747037 0.000000 6 H 2.139634 2.429744 3.313228 3.690464 1.084968 7 H 2.093036 2.419249 1.073761 1.823580 3.480210 8 H 2.141925 3.048871 2.678120 2.526791 1.084088 9 C 3.044442 3.764055 3.289441 3.118601 2.528435 10 H 3.764051 4.617548 3.859587 3.402331 3.044754 11 C 2.528436 3.044758 3.351704 3.499254 1.562859 12 H 2.726082 2.862869 3.680968 4.080519 2.171539 13 C 3.289444 3.859594 3.229969 3.171415 3.351705 14 H 4.124544 4.754289 3.771970 3.504228 4.261718 15 H 3.451171 3.947535 4.312661 4.346617 2.170125 16 H 3.118608 3.402342 3.171419 3.446390 3.499257 6 7 8 9 10 6 H 0.000000 7 H 4.200499 0.000000 8 H 1.752367 3.739098 0.000000 9 C 3.451171 4.124542 2.726081 0.000000 10 H 3.947532 4.754284 2.862864 1.076423 0.000000 11 C 2.170125 4.261718 2.171538 1.508083 2.204273 12 H 2.517741 4.413957 3.055729 2.141924 3.048871 13 C 4.312662 3.771971 3.680970 1.316176 2.073361 14 H 5.275657 4.186401 4.413958 2.093036 2.419249 15 H 2.433812 5.275657 2.517740 2.139634 2.429745 16 H 4.346619 3.504236 4.080523 2.090751 3.040809 11 12 13 14 15 11 C 0.000000 12 H 1.084088 0.000000 13 C 2.496040 2.678118 0.000000 14 H 3.480210 3.739097 1.073761 0.000000 15 H 1.084968 1.752367 3.313227 4.200498 0.000000 16 H 2.747036 2.526788 1.073188 1.823580 3.690462 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): 4.7887487 3.0423547 2.1094307 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 224.4700167729 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 0.000017 0.000000 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687550480 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 4.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-03 9.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-05 7.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.75D-10 2.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-12 1.73D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.69D-15 9.36D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.001010616 -0.000226717 -0.000265612 2 1 -0.000024186 -0.000101401 -0.000015804 3 6 0.003979495 -0.000605473 0.000032130 4 1 0.000458861 0.000027578 0.000001323 5 6 -0.000360246 0.000820851 -0.000948592 6 1 -0.000054281 0.000063166 -0.000245628 7 1 0.000423470 -0.000180987 0.000030990 8 1 -0.000134178 0.000195428 -0.000021036 9 6 -0.001011290 -0.000223834 0.000265654 10 1 0.000023876 -0.000101477 0.000015806 11 6 0.000362636 0.000819790 0.000948593 12 1 0.000134742 0.000195041 0.000021042 13 6 -0.003981219 -0.000594079 -0.000032173 14 1 -0.000423993 -0.000179791 -0.000030992 15 1 0.000054463 0.000063002 0.000245627 16 1 -0.000458767 0.000028901 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003981219 RMS 0.000903930 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 = 0.012987408 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.22788 # 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 1.502095 0.004124 0.282037 2 1 0 1.934667 -0.128554 1.258826 3 6 0 1.609752 1.165192 -0.328295 4 1 0 1.177235 1.337339 -1.295435 5 6 0 0.733160 -1.172340 -0.264785 6 1 0 1.210325 -2.100053 0.033557 7 1 0 2.128558 1.994041 0.115260 8 1 0 0.716941 -1.142104 -1.348366 9 6 0 -1.502076 0.008417 -0.282038 10 1 0 -1.935020 -0.122982 -1.258834 11 6 0 -0.736497 -1.170257 0.264733 12 1 0 -0.720193 -1.140116 1.348314 13 6 0 -1.606427 1.169759 0.328348 14 1 0 -2.122868 2.000104 -0.115170 15 1 0 -1.216304 -2.096593 -0.033651 16 1 0 -1.173424 1.340628 1.295497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076493 0.000000 3 C 1.316121 2.073234 0.000000 4 H 2.090793 3.040854 1.073343 0.000000 5 C 1.508093 2.203293 2.497299 2.749169 0.000000 6 H 2.138792 2.431617 3.309427 3.685509 1.085056 7 H 2.092855 2.418832 1.073727 1.823823 3.481025 8 H 2.142083 3.050834 2.676056 2.522362 1.084123 9 C 3.056672 3.768849 3.320202 3.157802 2.527996 10 H 3.768846 4.616614 3.884676 3.438024 3.034546 11 C 2.527996 3.034549 3.363167 3.519166 1.562142 12 H 2.717498 2.842454 3.681591 4.089917 2.171489 13 C 3.320205 3.884682 3.282531 3.227000 3.363169 14 H 4.157170 4.783580 3.830790 3.566926 4.271262 15 H 3.449981 3.933484 4.325813 4.371844 2.169811 16 H 3.157808 3.438033 3.227003 3.498362 3.519170 6 7 8 9 10 6 H 0.000000 7 H 4.196598 0.000000 8 H 1.752371 3.737682 0.000000 9 C 3.449980 4.157169 2.717498 0.000000 10 H 3.933482 4.783575 2.842451 1.076493 0.000000 11 C 2.169811 4.271261 2.171489 1.508092 2.203293 12 H 2.525265 4.411207 3.055723 2.142083 3.050835 13 C 4.325814 3.830792 3.681593 1.316121 2.073234 14 H 5.286168 4.257671 4.411209 2.092855 2.418832 15 H 2.427562 5.286168 2.525265 2.138792 2.431618 16 H 4.371846 3.566931 4.089921 2.090793 3.040854 11 12 13 14 15 11 C 0.000000 12 H 1.084123 0.000000 13 C 2.497299 2.676055 0.000000 14 H 3.481025 3.737681 1.073727 0.000000 15 H 1.085056 1.752371 3.309426 4.196597 0.000000 16 H 2.749168 2.522360 1.073343 1.823823 3.685508 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): 4.8157526 2.9892057 2.0903054 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 224.0827074772 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 0.000044 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=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688155374 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 4.30D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-03 9.29D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-05 7.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-10 2.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-12 1.66D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-15 9.38D-09. 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 0.000847404 -0.000160157 -0.000250227 2 1 -0.000034799 -0.000079228 -0.000019255 3 6 0.003438062 -0.000582080 0.000025637 4 1 0.000410470 0.000012985 0.000006774 5 6 -0.000314888 0.000727375 -0.000835610 6 1 -0.000052920 0.000065299 -0.000217143 7 1 0.000358019 -0.000162964 0.000028789 8 1 -0.000116064 0.000172328 -0.000007205 9 6 -0.000847880 -0.000157754 0.000250249 10 1 0.000034560 -0.000079332 0.000019253 11 6 0.000316981 0.000726438 0.000835624 12 1 0.000116558 0.000171994 0.000007212 13 6 -0.003439704 -0.000572257 -0.000025673 14 1 -0.000358485 -0.000161948 -0.000028794 15 1 0.000053107 0.000065138 0.000217144 16 1 -0.000410421 0.000014163 -0.000006775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439704 RMS 0.000783213 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 = 0.015498637 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 = 0.31438 NET REACTION COORDINATE UP TO THIS POINT = 7.54225 # 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 1.508330 0.001913 0.280633 2 1 0 1.932186 -0.136642 1.260498 3 6 0 1.636508 1.161373 -0.328666 4 1 0 1.213476 1.339564 -1.299056 5 6 0 0.730550 -1.166418 -0.271030 6 1 0 1.207734 -2.098085 0.014999 7 1 0 2.163464 1.982800 0.118995 8 1 0 0.705911 -1.126274 -1.354158 9 6 0 -1.508317 0.006224 -0.280634 10 1 0 -1.932564 -0.131077 -1.260506 11 6 0 -0.733871 -1.164343 0.270977 12 1 0 -0.709117 -1.124318 1.354107 13 6 0 -1.633194 1.166017 0.328719 14 1 0 -2.157806 1.988962 -0.118905 15 1 0 -1.213708 -2.094634 -0.015093 16 1 0 -1.209659 1.342957 1.299119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076563 0.000000 3 C 1.316064 2.073092 0.000000 4 H 2.090853 3.040896 1.073483 0.000000 5 C 1.508068 2.202259 2.498538 2.751363 0.000000 6 H 2.137969 2.433795 3.305453 3.680245 1.085136 7 H 2.092664 2.418378 1.073697 1.824033 3.481801 8 H 2.142247 3.052794 2.674131 2.518138 1.084152 9 C 3.068419 3.772606 3.350612 3.197364 2.527392 10 H 3.772604 4.614303 3.908584 3.473015 3.023768 11 C 2.527392 3.023770 3.374496 3.539310 1.561507 12 H 2.708839 2.821480 3.682128 4.099555 2.171516 13 C 3.350615 3.908589 3.335135 3.283794 3.374498 14 H 4.189099 4.811339 3.889181 3.630430 4.280441 15 H 3.448543 3.918867 4.338622 4.396987 2.169615 16 H 3.197369 3.473023 3.283797 3.552760 3.539313 6 7 8 9 10 6 H 0.000000 7 H 4.192596 0.000000 8 H 1.752380 3.736440 0.000000 9 C 3.448543 4.189097 2.708839 0.000000 10 H 3.918866 4.811335 2.821477 1.076563 0.000000 11 C 2.169615 4.280439 2.171516 1.508068 2.202259 12 H 2.532933 4.408107 3.055651 2.142247 3.052794 13 C 4.338623 3.889182 3.682130 1.316064 2.073092 14 H 5.296107 4.327819 4.408109 2.092664 2.418378 15 H 2.421632 5.296106 2.532933 2.137969 2.433796 16 H 4.396990 3.630434 4.099559 2.090853 3.040896 11 12 13 14 15 11 C 0.000000 12 H 1.084152 0.000000 13 C 2.498538 2.674130 0.000000 14 H 3.481801 3.736439 1.073697 0.000000 15 H 1.085136 1.752380 3.305453 4.192595 0.000000 16 H 2.751363 2.518136 1.073483 1.824033 3.680244 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): 4.8441964 2.9374334 2.0715939 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 223.7092619441 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 0.000031 0.000000 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688678116 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 4.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-03 9.06D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-05 7.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 6.06D-08 3.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-10 2.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-12 1.59D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 6.10D-15 9.32D-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 0.000711338 -0.000092469 -0.000229071 2 1 -0.000040271 -0.000057805 -0.000022426 3 6 0.002953749 -0.000559067 0.000005497 4 1 0.000363743 -0.000000935 0.000011182 5 6 -0.000265804 0.000637785 -0.000708307 6 1 -0.000050370 0.000065169 -0.000185202 7 1 0.000301531 -0.000146139 0.000023019 8 1 -0.000096331 0.000147967 0.000004147 9 6 -0.000711616 -0.000090461 0.000229083 10 1 0.000040097 -0.000057924 0.000022424 11 6 0.000267626 0.000636988 0.000708326 12 1 0.000096753 0.000147690 -0.000004140 13 6 -0.002955319 -0.000550638 -0.000005528 14 1 -0.000301946 -0.000145282 -0.000023024 15 1 0.000050556 0.000065016 0.000185204 16 1 -0.000363736 0.000000106 -0.000011182 ------------------------------------------------------------------- Cartesian Forces: Max 0.002955319 RMS 0.000674114 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 = 0.018297200 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 7.85663 # 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 1.514364 -0.000067 0.279245 2 1 0 1.928863 -0.143865 1.262427 3 6 0 1.663317 1.157211 -0.329351 4 1 0 1.250518 1.340837 -1.303268 5 6 0 0.728005 -1.160374 -0.277044 6 1 0 1.205024 -2.095801 -0.002979 7 1 0 2.197983 1.971351 0.122394 8 1 0 0.695301 -1.110583 -1.359580 9 6 0 -1.514357 0.004262 -0.279246 10 1 0 -1.929261 -0.138310 -1.262435 11 6 0 -0.731308 -1.158307 0.276992 12 1 0 -0.698463 -1.108657 1.359530 13 6 0 -1.660014 1.161931 0.329404 14 1 0 -2.192357 1.977611 -0.122305 15 1 0 -1.210992 -2.092358 0.002885 16 1 0 -1.246696 1.344335 1.303330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076631 0.000000 3 C 1.316005 2.072938 0.000000 4 H 2.090929 3.040934 1.073608 0.000000 5 C 1.508023 2.201209 2.499749 2.753582 0.000000 6 H 2.137158 2.436236 3.301309 3.674684 1.085211 7 H 2.092468 2.417899 1.073669 1.824212 3.482540 8 H 2.142395 3.054691 2.672324 2.514139 1.084174 9 C 3.079787 3.775508 3.380742 3.237219 2.526770 10 H 3.775506 4.610866 3.931366 3.507212 3.012752 11 C 2.526770 3.012753 3.385780 3.559575 1.560946 12 H 2.700480 2.800552 3.682999 4.109628 2.171603 13 C 3.380744 3.931370 3.387995 3.341978 3.385781 14 H 4.220455 4.837623 3.947423 3.695070 4.289453 15 H 3.446973 3.904069 4.351061 4.421752 2.169484 16 H 3.237224 3.507219 3.341981 3.609770 3.559578 6 7 8 9 10 6 H 0.000000 7 H 4.188485 0.000000 8 H 1.752381 3.735320 0.000000 9 C 3.446973 4.220453 2.700480 0.000000 10 H 3.904068 4.837619 2.800550 1.076631 0.000000 11 C 2.169484 4.289452 2.171603 1.508023 2.201209 12 H 2.540502 4.405264 3.055511 2.142395 3.054692 13 C 4.351062 3.947423 3.683001 1.316005 2.072938 14 H 5.305575 4.397158 4.405265 2.092468 2.417899 15 H 2.416025 5.305574 2.540501 2.137158 2.436237 16 H 4.421754 3.695073 4.109631 2.090929 3.040934 11 12 13 14 15 11 C 0.000000 12 H 1.084174 0.000000 13 C 2.499749 2.672323 0.000000 14 H 3.482540 3.735319 1.073669 0.000000 15 H 1.085211 1.752381 3.301308 4.188485 0.000000 16 H 2.753582 2.514138 1.073608 1.824212 3.674683 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): 4.8741806 2.8867338 2.0531657 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 223.3460398221 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 0.000027 0.000000 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689125853 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 4.32D-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= 1.48D-03 8.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-08 3.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-10 2.63D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-12 1.53D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.79D-15 9.15D-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 0.000595379 -0.000024722 -0.000203701 2 1 -0.000042586 -0.000037132 -0.000024968 3 6 0.002518361 -0.000536929 -0.000023563 4 1 0.000319379 -0.000014285 0.000014437 5 6 -0.000215064 0.000552419 -0.000575328 6 1 -0.000046262 0.000062501 -0.000151682 7 1 0.000252341 -0.000129895 0.000015351 8 1 -0.000076277 0.000123364 0.000012116 9 6 -0.000595460 -0.000023046 0.000203710 10 1 0.000042474 -0.000037257 0.000024966 11 6 0.000216637 0.000551771 0.000575347 12 1 0.000076629 0.000123145 -0.000012110 13 6 -0.002519869 -0.000529748 0.000023535 14 1 -0.000252710 -0.000129177 -0.000015356 15 1 0.000046440 0.000062361 0.000151683 16 1 -0.000319413 -0.000013371 -0.000014437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002519869 RMS 0.000575442 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 = 0.021400979 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 = 0.31437 NET REACTION COORDINATE UP TO THIS POINT = 8.17099 # 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 1.520202 -0.001710 0.277945 2 1 0 1.924689 -0.149895 1.264710 3 6 0 1.690244 1.152651 -0.330542 4 1 0 1.288425 1.340859 -1.308293 5 6 0 0.725601 -1.154242 -0.282631 6 1 0 1.202232 -2.093176 -0.019840 7 1 0 2.232211 1.959739 0.125075 8 1 0 0.685467 -1.095332 -1.364477 9 6 0 -1.520200 0.002636 -0.277945 10 1 0 -1.925105 -0.144351 -1.264718 11 6 0 -0.728887 -1.152182 0.282579 12 1 0 -0.688585 -1.093435 1.364428 13 6 0 -1.686953 1.157448 0.330594 14 1 0 -2.226619 1.966097 -0.124987 15 1 0 -1.208192 -2.089742 0.019746 16 1 0 -1.284603 1.344465 1.308355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076696 0.000000 3 C 1.315948 2.072780 0.000000 4 H 2.091019 3.040974 1.073722 0.000000 5 C 1.507968 2.200180 2.500917 2.755773 0.000000 6 H 2.136355 2.438925 3.296981 3.668806 1.085281 7 H 2.092273 2.417414 1.073642 1.824360 3.483242 8 H 2.142508 3.056492 2.670585 2.510327 1.084192 9 C 3.090805 3.777606 3.410608 3.277321 2.526264 10 H 3.777604 4.606403 3.952929 3.540413 3.001769 11 C 2.526264 3.001770 3.397111 3.579899 1.560449 12 H 2.692777 2.780182 3.684650 4.120411 2.171732 13 C 3.410610 3.952933 3.441305 3.401833 3.397112 14 H 4.251268 4.862307 4.005716 3.761206 4.298485 15 H 3.445386 3.889459 4.363112 4.445876 2.169366 16 H 3.277325 3.540419 3.401835 3.669787 3.579901 6 7 8 9 10 6 H 0.000000 7 H 4.184254 0.000000 8 H 1.752367 3.734252 0.000000 9 C 3.445386 4.251266 2.692777 0.000000 10 H 3.889458 4.862304 2.780180 1.076696 0.000000 11 C 2.169366 4.298483 2.171732 1.507968 2.200180 12 H 2.547719 4.403284 3.055314 2.142508 3.056493 13 C 4.363113 4.005716 3.684652 1.315948 2.072780 14 H 5.314676 4.465841 4.403286 2.092273 2.417414 15 H 2.410752 5.314675 2.547719 2.136355 2.438926 16 H 4.445878 3.761209 4.120414 2.091019 3.040974 11 12 13 14 15 11 C 0.000000 12 H 1.084192 0.000000 13 C 2.500917 2.670585 0.000000 14 H 3.483242 3.734252 1.073642 0.000000 15 H 1.085281 1.752367 3.296981 4.184253 0.000000 16 H 2.755773 2.510326 1.073722 1.824360 3.668805 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): 4.9057778 2.8368924 2.0349328 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 222.9902079990 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 0.000014 0.000000 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689505434 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= 4.78D-02 4.33D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-03 8.59D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-05 6.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.59D-08 3.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-10 2.55D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-12 1.46D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.48D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000493198 0.000042430 -0.000176227 2 1 -0.000043648 -0.000017142 -0.000027180 3 6 0.002126024 -0.000516557 -0.000056909 4 1 0.000278307 -0.000027256 0.000017137 5 6 -0.000165372 0.000471570 -0.000445007 6 1 -0.000040480 0.000057290 -0.000118462 7 1 0.000209292 -0.000113777 0.000007317 8 1 -0.000057174 0.000099479 0.000016287 9 6 -0.000493085 0.000043816 0.000176235 10 1 0.000043594 -0.000017270 0.000027178 11 6 0.000166713 0.000471071 0.000445025 12 1 0.000057457 0.000099315 -0.000016282 13 6 -0.002127476 -0.000510496 0.000056883 14 1 -0.000209614 -0.000113181 -0.000007322 15 1 0.000040643 0.000057168 0.000118463 16 1 -0.000278378 -0.000026460 -0.000017137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127476 RMS 0.000486676 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 = 0.025011290 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 8.48534 # 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 1.525778 -0.002883 0.276816 2 1 0 1.919469 -0.154300 1.267519 3 6 0 1.717322 1.147629 -0.332454 4 1 0 1.327345 1.339244 -1.314445 5 6 0 0.723421 -1.148075 -0.287594 6 1 0 1.199440 -2.090199 -0.035028 7 1 0 2.266132 1.948052 0.126652 8 1 0 0.676762 -1.080856 -1.368708 9 6 0 -1.525779 0.001477 -0.276816 10 1 0 -1.919898 -0.148771 -1.267527 11 6 0 -0.726689 -1.146021 0.287542 12 1 0 -0.679839 -1.078984 1.368660 13 6 0 -1.714045 1.152502 0.332506 14 1 0 -2.260572 1.954507 -0.126564 15 1 0 -1.205391 -2.086773 0.034934 16 1 0 -1.323527 1.342961 1.314506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.315894 2.072630 0.000000 4 H 2.091122 3.041023 1.073827 0.000000 5 C 1.507912 2.199203 2.502020 2.757880 0.000000 6 H 2.135563 2.441879 3.292444 3.662560 1.085348 7 H 2.092086 2.416948 1.073615 1.824480 3.483900 8 H 2.142569 3.058189 2.668845 2.506609 1.084207 9 C 3.101376 3.778753 3.440125 3.317622 2.525963 10 H 3.778752 4.600786 3.972957 3.572252 2.990989 11 C 2.525963 2.990990 3.408579 3.600273 1.560002 12 H 2.686050 2.760738 3.687542 4.132271 2.171886 13 C 3.440127 3.972960 3.495207 3.463723 3.408581 14 H 4.281418 4.885006 4.064122 3.829199 4.307686 15 H 3.443892 3.875367 4.374766 4.469136 2.169216 16 H 3.317625 3.572257 3.463725 3.733433 3.600275 6 7 8 9 10 6 H 0.000000 7 H 4.179885 0.000000 8 H 1.752332 3.733160 0.000000 9 C 3.443892 4.281417 2.686050 0.000000 10 H 3.875366 4.885003 2.760736 1.076760 0.000000 11 C 2.169216 4.307685 2.171886 1.507912 2.199203 12 H 2.554327 4.402758 3.055086 2.142569 3.058189 13 C 4.374767 4.064122 3.687544 1.315894 2.072630 14 H 5.323505 4.533786 4.402759 2.092086 2.416948 15 H 2.405852 5.323505 2.554327 2.135563 2.441880 16 H 4.469137 3.829201 4.132273 2.091122 3.041023 11 12 13 14 15 11 C 0.000000 12 H 1.084207 0.000000 13 C 2.502020 2.668844 0.000000 14 H 3.483900 3.733160 1.073615 0.000000 15 H 1.085348 1.752332 3.292444 4.179885 0.000000 16 H 2.757880 2.506608 1.073827 1.824480 3.662559 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): 4.9389951 2.7878379 2.0168769 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 222.6403842678 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000007 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723397. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689823830 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 4.34D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.32D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.35D-08 3.20D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-10 2.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-12 1.39D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 5.17D-15 8.44D-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 0.000400771 0.000108738 -0.000149066 2 1 -0.000044998 0.000002344 -0.000030220 3 6 0.001773177 -0.000499338 -0.000090189 4 1 0.000241515 -0.000040146 0.000020709 5 6 -0.000119407 0.000395649 -0.000324382 6 1 -0.000033190 0.000049785 -0.000087189 7 1 0.000171787 -0.000097466 0.000000179 8 1 -0.000040079 0.000077108 0.000016758 9 6 -0.000400468 0.000109862 0.000149075 10 1 0.000045001 0.000002212 0.000030219 11 6 0.000120532 0.000395287 0.000324397 12 1 0.000040299 0.000076993 -0.000016754 13 6 -0.001774584 -0.000494284 0.000090165 14 1 -0.000172063 -0.000096977 -0.000000183 15 1 0.000033332 0.000049685 0.000087191 16 1 -0.000241624 -0.000039455 -0.000020709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774584 RMS 0.000407923 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 = 0.029724301 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 8.79965 # 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 1.530947 -0.003426 0.275949 2 1 0 1.912805 -0.156532 1.271084 3 6 0 1.744525 1.142078 -0.335326 4 1 0 1.367483 1.335520 -1.322109 5 6 0 0.721550 -1.141953 -0.291737 6 1 0 1.196775 -2.086867 -0.047961 7 1 0 2.299573 1.936432 0.126746 8 1 0 0.669542 -1.067541 -1.372151 9 6 0 -1.530950 0.000950 -0.275949 10 1 0 -1.913241 -0.151023 -1.271092 11 6 0 -0.724801 -1.139905 0.291685 12 1 0 -0.672582 -1.065690 1.372103 13 6 0 -1.741265 1.147029 0.335377 14 1 0 -2.294047 1.942983 -0.126658 15 1 0 -1.202717 -2.083450 0.047867 16 1 0 -1.363674 1.339351 1.322170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.315846 2.072500 0.000000 4 H 2.091240 3.041093 1.073928 0.000000 5 C 1.507858 2.198306 2.503033 2.759850 0.000000 6 H 2.134787 2.445152 3.287658 3.655862 1.085416 7 H 2.091913 2.416527 1.073587 1.824574 3.484501 8 H 2.142567 3.059792 2.667023 2.502864 1.084222 9 C 3.111241 3.778565 3.469068 3.358041 2.525912 10 H 3.778564 4.593616 3.990867 3.602160 2.980470 11 C 2.525912 2.980471 3.420257 3.620734 1.559589 12 H 2.680578 2.742443 3.692148 4.145654 2.172045 13 C 3.469070 3.990869 3.549732 3.528045 3.420258 14 H 4.310589 4.905022 4.122506 3.899348 4.317164 15 H 3.442592 3.862091 4.386012 4.491338 2.168998 16 H 3.358044 3.602164 3.528046 3.801506 3.620736 6 7 8 9 10 6 H 0.000000 7 H 4.175359 0.000000 8 H 1.752279 3.731963 0.000000 9 C 3.442592 4.310588 2.680578 0.000000 10 H 3.862091 4.905020 2.742442 1.076824 0.000000 11 C 2.168998 4.317163 2.172045 1.507858 2.198306 12 H 2.560054 4.404243 3.054870 2.142567 3.059792 13 C 4.386013 4.122506 3.692149 1.315846 2.072500 14 H 5.332141 4.600609 4.404244 2.091913 2.416527 15 H 2.401408 5.332140 2.560054 2.134787 2.445153 16 H 4.491340 3.899350 4.145656 2.091240 3.041093 11 12 13 14 15 11 C 0.000000 12 H 1.084222 0.000000 13 C 2.503033 2.667022 0.000000 14 H 3.484501 3.731963 1.073587 0.000000 15 H 1.085416 1.752279 3.287657 4.175359 0.000000 16 H 2.759850 2.502863 1.073928 1.824574 3.655861 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): 4.9737285 2.7396854 1.9990685 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 222.2971024942 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 0.000118 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088416 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 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 8.03D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-05 6.12D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-10 2.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-12 1.33D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.000317256 0.000174215 -0.000124610 2 1 -0.000047655 0.000021585 -0.000036210 3 6 0.001458329 -0.000486987 -0.000119690 4 1 0.000209950 -0.000053382 0.000027563 5 6 -0.000079396 0.000325334 -0.000218460 6 1 -0.000024848 0.000040477 -0.000059124 7 1 0.000139697 -0.000080855 -0.000005261 8 1 -0.000025699 0.000056857 0.000014135 9 6 -0.000316764 0.000175103 0.000124621 10 1 0.000047713 0.000021445 0.000036209 11 6 0.000080321 0.000325092 0.000218473 12 1 0.000025860 0.000056783 -0.000014132 13 6 -0.001459704 -0.000482831 0.000119667 14 1 -0.000139926 -0.000080458 0.000005258 15 1 0.000024963 0.000040402 0.000059125 16 1 -0.000210098 -0.000052781 -0.000027563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459704 RMS 0.000339868 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 = 0.036929987 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 9.11389 # 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 1.535481 -0.003147 0.275432 2 1 0 1.904135 -0.155943 1.275654 3 6 0 1.771738 1.135940 -0.339392 4 1 0 1.409028 1.329153 -1.331689 5 6 0 0.720072 -1.135996 -0.294866 6 1 0 1.194409 -2.083199 -0.058025 7 1 0 2.332192 1.925086 0.125007 8 1 0 0.664157 -1.055840 -1.374693 9 6 0 -1.535484 0.001241 -0.275432 10 1 0 -1.904570 -0.150458 -1.275662 11 6 0 -0.723306 -1.133953 0.294815 12 1 0 -0.667163 -1.054005 1.374646 13 6 0 -1.768495 1.140968 0.339444 14 1 0 -2.326697 1.931729 -0.124920 15 1 0 -1.200341 -2.079789 0.057931 16 1 0 -1.405236 1.333102 1.331750 --------------------------------------------------------------------- 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 H 2.091375 3.041197 1.074031 0.000000 5 C 1.507806 2.197509 2.503933 2.761634 0.000000 6 H 2.134043 2.448822 3.282580 3.648619 1.085487 7 H 2.091759 2.416175 1.073557 1.824645 3.485032 8 H 2.142494 3.061324 2.665049 2.498974 1.084241 9 C 3.119983 3.776447 3.497048 3.398407 2.526108 10 H 3.776447 4.584265 4.005829 3.629369 2.970185 11 C 2.526108 2.970185 3.432183 3.641326 1.559189 12 H 2.676605 2.725416 3.698922 4.161040 2.172191 13 C 3.497050 4.005831 3.604732 3.595100 3.432184 14 H 4.338254 4.921374 4.180484 3.971779 4.326965 15 H 3.441580 3.849910 4.396821 4.512287 2.168686 16 H 3.398410 3.629372 3.595101 3.874791 3.641327 6 7 8 9 10 6 H 0.000000 7 H 4.170659 0.000000 8 H 1.752212 3.730598 0.000000 9 C 3.441580 4.338253 2.676605 0.000000 10 H 3.849910 4.921372 2.725415 1.076892 0.000000 11 C 2.168686 4.326964 2.172191 1.507806 2.197509 12 H 2.564612 4.408255 3.054715 2.142494 3.061324 13 C 4.396821 4.180485 3.698923 1.315806 2.072405 14 H 5.340628 4.665592 4.408255 2.091759 2.416175 15 H 2.397558 5.340628 2.564612 2.134043 2.448822 16 H 4.512288 3.971781 4.161042 2.091375 3.041197 11 12 13 14 15 11 C 0.000000 12 H 1.084241 0.000000 13 C 2.503933 2.665049 0.000000 14 H 3.485032 3.730598 1.073557 0.000000 15 H 1.085487 1.752212 3.282580 4.170659 0.000000 16 H 2.761634 2.498974 1.074031 1.824645 3.648619 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): 5.0097160 2.6927655 1.9816753 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 221.9630220723 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000068 0.000000 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690307096 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 4.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 7.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.99D-06 5.79D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.88D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-12 1.26D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-15 7.48D-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 0.000244761 0.000238463 -0.000104698 2 1 -0.000052183 0.000040812 -0.000048124 3 6 0.001181601 -0.000480936 -0.000142747 4 1 0.000184442 -0.000067423 0.000040911 5 6 -0.000046731 0.000261537 -0.000130144 6 1 -0.000016252 0.000030233 -0.000035149 7 1 0.000113064 -0.000064134 -0.000008809 8 1 -0.000014310 0.000039191 0.000009618 9 6 -0.000244084 0.000239146 0.000104710 10 1 0.000052297 0.000040659 0.000048123 11 6 0.000047475 0.000261393 0.000130154 12 1 0.000014422 0.000039150 -0.000009616 13 6 -0.001182962 -0.000477569 0.000142725 14 1 -0.000113246 -0.000063812 0.000008806 15 1 0.000016338 0.000030185 0.000035150 16 1 -0.000184631 -0.000066894 -0.000040911 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182962 RMS 0.000283671 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 = 0.049273161 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 9.42807 # 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 1.539110 -0.001857 0.275332 2 1 0 1.892873 -0.151873 1.281415 3 6 0 1.798726 1.129187 -0.344833 4 1 0 1.452033 1.319636 -1.343486 5 6 0 0.719063 -1.130356 -0.296809 6 1 0 1.192533 -2.079234 -0.064632 7 1 0 2.363484 1.914271 0.121164 8 1 0 0.660915 -1.046248 -1.376244 9 6 0 -1.539108 0.002542 -0.275332 10 1 0 -1.893297 -0.146420 -1.281423 11 6 0 -0.722281 -1.128315 0.296758 12 1 0 -0.663893 -1.044422 1.376197 13 6 0 -1.795501 1.134292 0.344884 14 1 0 -2.358020 1.921004 -0.121077 15 1 0 -1.198453 -2.075830 0.064538 16 1 0 -1.448268 1.323707 1.343546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076967 0.000000 3 C 1.315775 2.072356 0.000000 4 H 2.091530 3.041346 1.074140 0.000000 5 C 1.507758 2.196828 2.504698 2.763193 0.000000 6 H 2.133352 2.452966 3.277186 3.640759 1.085565 7 H 2.091628 2.415908 1.073527 1.824701 3.485481 8 H 2.142355 3.062806 2.662882 2.494864 1.084267 9 C 3.127087 3.771711 3.523535 3.438403 2.526510 10 H 3.771710 4.572007 4.016890 3.652999 2.960070 11 C 2.526510 2.960071 3.444333 3.662036 1.558781 12 H 2.674335 2.709738 3.708236 4.178826 2.172304 13 C 3.523536 4.016892 3.659809 3.664891 3.444334 14 H 4.363731 4.932939 4.237402 4.046285 4.337063 15 H 3.440938 3.839102 4.407131 4.531755 2.168262 16 H 3.438404 3.653001 3.664892 3.953720 3.662037 6 7 8 9 10 6 H 0.000000 7 H 4.165781 0.000000 8 H 1.752143 3.729027 0.000000 9 C 3.440938 4.363730 2.674335 0.000000 10 H 3.839101 4.932938 2.709738 1.076967 0.000000 11 C 2.168262 4.337062 2.172304 1.507758 2.196828 12 H 2.567712 4.415200 3.054677 2.142355 3.062806 13 C 4.407132 4.237402 3.708237 1.315775 2.072356 14 H 5.348973 4.727718 4.415200 2.091628 2.415908 15 H 2.394475 5.348973 2.567712 2.133352 2.452966 16 H 4.531755 4.046287 4.178827 2.091530 3.041346 11 12 13 14 15 11 C 0.000000 12 H 1.084267 0.000000 13 C 2.504698 2.662882 0.000000 14 H 3.485481 3.729027 1.073527 0.000000 15 H 1.085565 1.752143 3.277186 4.165781 0.000000 16 H 2.763193 2.494864 1.074140 1.824701 3.640759 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): 5.0465136 2.6476140 1.9649482 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 221.6427203171 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000107 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723195. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690488211 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 4.36D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-03 7.35D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.46D-06 5.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.64D-08 3.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-10 2.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-12 1.20D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-15 7.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.000186763 0.000299786 -0.000090092 2 1 -0.000058706 0.000059903 -0.000069065 3 6 0.000944115 -0.000481272 -0.000158152 4 1 0.000165474 -0.000082398 0.000063971 5 6 -0.000021841 0.000205143 -0.000060542 6 1 -0.000008566 0.000020509 -0.000015892 7 1 0.000091742 -0.000047990 -0.000011035 8 1 -0.000005742 0.000024489 0.000005138 9 6 -0.000185911 0.000300305 0.000090107 10 1 0.000058875 0.000059730 0.000069065 11 6 0.000022424 0.000205074 0.000060550 12 1 0.000005812 0.000024473 -0.000005137 13 6 -0.000945479 -0.000478583 0.000158130 14 1 -0.000091878 -0.000047729 0.000011033 15 1 0.000008624 0.000020483 0.000015893 16 1 -0.000165706 -0.000081921 -0.000063971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945479 RMS 0.000240606 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 = 0.070537721 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 9.74215 # 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 1.541591 0.000583 0.275663 2 1 0 1.878615 -0.143848 1.288376 3 6 0 1.825155 1.121843 -0.351691 4 1 0 1.496298 1.306654 -1.357535 5 6 0 0.718566 -1.125187 -0.297461 6 1 0 1.191310 -2.075036 -0.067370 7 1 0 2.392893 1.904253 0.115114 8 1 0 0.659993 -1.039185 -1.376761 9 6 0 -1.541583 0.004988 -0.275663 10 1 0 -1.879016 -0.138435 -1.288383 11 6 0 -0.721769 -1.123148 0.297410 12 1 0 -0.662952 -1.037362 1.376714 13 6 0 -1.821951 1.127024 0.351742 14 1 0 -2.387458 1.911069 -0.115028 15 1 0 -1.197218 -2.071636 0.067276 16 1 0 -1.492570 1.310851 1.357595 --------------------------------------------------------------------- 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 H 2.091700 3.041540 1.074255 0.000000 5 C 1.507713 2.196274 2.505319 2.764502 0.000000 6 H 2.132736 2.457625 3.271488 3.632268 1.085653 7 H 2.091519 2.415728 1.073499 1.824747 3.485842 8 H 2.142157 3.064249 2.660528 2.490529 1.084304 9 C 3.132083 3.763791 3.547966 3.477571 2.527063 10 H 3.763791 4.556260 4.023254 3.672303 2.950091 11 C 2.527063 2.950092 3.456608 3.682744 1.558346 12 H 2.673883 2.695502 3.720246 4.199154 2.172365 13 C 3.547967 4.023255 3.714327 3.736934 3.456609 14 H 4.386345 4.938785 4.292434 4.122221 4.347358 15 H 3.440726 3.829909 4.416852 4.549501 2.167725 16 H 3.477572 3.672305 3.736934 4.037980 3.682745 6 7 8 9 10 6 H 0.000000 7 H 4.160750 0.000000 8 H 1.752082 3.727259 0.000000 9 C 3.440726 4.386344 2.673883 0.000000 10 H 3.829909 4.938784 2.695502 1.077048 0.000000 11 C 2.167725 4.347357 2.172365 1.507713 2.196274 12 H 2.569131 4.425260 3.054802 2.142157 3.064249 13 C 4.416852 4.292434 3.720246 1.315753 2.072354 14 H 5.357134 4.785892 4.425260 2.091519 2.415728 15 H 2.392323 5.357134 2.569131 2.132736 2.457625 16 H 4.549502 4.122221 4.199155 2.091700 3.041540 11 12 13 14 15 11 C 0.000000 12 H 1.084304 0.000000 13 C 2.505319 2.660528 0.000000 14 H 3.485842 3.727259 1.073499 0.000000 15 H 1.085653 1.752082 3.271488 4.160750 0.000000 16 H 2.764502 2.490529 1.074255 1.824747 3.632268 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): 5.0835637 2.6048654 1.9491640 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 221.3416874681 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000148 0.000000 Rot= 1.000000 0.000000 0.000207 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690640114 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 4.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-03 6.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.89D-06 5.04D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.40D-08 3.21D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-10 2.16D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-12 1.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.93D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000145566 0.000354245 -0.000080340 2 1 -0.000066749 0.000077945 -0.000100239 3 6 0.000747093 -0.000485516 -0.000166255 4 1 0.000152700 -0.000097542 0.000097777 5 6 -0.000004116 0.000156729 -0.000009352 6 1 -0.000003166 0.000013288 -0.000001749 7 1 0.000074999 -0.000033655 -0.000013058 8 1 0.000000546 0.000013024 0.000003078 9 6 -0.000144558 0.000354648 0.000080357 10 1 0.000066969 0.000077748 0.000100240 11 6 0.000004562 0.000156714 0.000009359 12 1 -0.000000509 0.000013025 -0.000003078 13 6 -0.000748471 -0.000483389 0.000166233 14 1 -0.000075094 -0.000033442 0.000013057 15 1 0.000003204 0.000013279 0.000001749 16 1 -0.000152975 -0.000097101 -0.000097778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000748471 RMS 0.000211106 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 = 0.103506674 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 = 0.31404 NET REACTION COORDINATE UP TO THIS POINT = 10.05620 # 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 1.542811 0.004195 0.276363 2 1 0 1.861330 -0.131783 1.296299 3 6 0 1.850696 1.113987 -0.359823 4 1 0 1.541390 1.290231 -1.373501 5 6 0 0.718573 -1.120594 -0.296844 6 1 0 1.190814 -2.070673 -0.066203 7 1 0 2.420011 1.895206 0.107000 8 1 0 0.661338 -1.034830 -1.376285 9 6 0 -1.542793 0.008604 -0.276363 10 1 0 -1.861697 -0.126419 -1.296305 11 6 0 -0.721763 -1.118555 0.296794 12 1 0 -0.664284 -1.033004 1.376239 13 6 0 -1.847515 1.119240 0.359873 14 1 0 -2.414601 1.902099 -0.106915 15 1 0 -1.196710 -2.067275 0.066109 16 1 0 -1.537708 1.294556 1.373560 --------------------------------------------------------------------- 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 H 2.091875 3.041762 1.074373 0.000000 5 C 1.507676 2.195847 2.505797 2.765555 0.000000 6 H 2.132213 2.462783 3.265535 3.623205 1.085752 7 H 2.091431 2.415624 1.073474 1.824789 3.486119 8 H 2.141919 3.065645 2.658042 2.486043 1.084354 9 C 3.134721 3.752469 3.569958 3.515460 2.527703 10 H 3.752469 4.536800 4.024608 3.686985 2.940255 11 C 2.527703 2.940255 3.468852 3.703241 1.557876 12 H 2.675215 2.682781 3.734783 4.221787 2.172366 13 C 3.569959 4.024609 3.767592 3.810314 3.468852 14 H 4.405684 4.938549 4.344864 4.198629 4.357697 15 H 3.440954 3.822447 4.425893 4.565360 2.167083 16 H 3.515461 3.686986 3.810315 4.126403 3.703242 6 7 8 9 10 6 H 0.000000 7 H 4.155613 0.000000 8 H 1.752036 3.725343 0.000000 9 C 3.440954 4.405683 2.675215 0.000000 10 H 3.822447 4.938548 2.682781 1.077132 0.000000 11 C 2.167083 4.357697 2.172366 1.507676 2.195847 12 H 2.568810 4.438271 3.055105 2.141919 3.065645 13 C 4.425893 4.344864 3.734783 1.315737 2.072388 14 H 5.365034 4.839347 4.438272 2.091431 2.415624 15 H 2.391189 5.365034 2.568810 2.132213 2.462783 16 H 4.565360 4.198630 4.221788 2.091875 3.041762 11 12 13 14 15 11 C 0.000000 12 H 1.084354 0.000000 13 C 2.505797 2.658042 0.000000 14 H 3.486119 3.725343 1.073474 0.000000 15 H 1.085752 1.752036 3.265535 4.155613 0.000000 16 H 2.765555 2.486043 1.074373 1.824789 3.623204 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): 5.1203953 2.5650222 1.9345226 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 221.0644433492 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000188 0.000000 Rot= 1.000000 0.000000 0.000237 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690770419 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 4.38D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-03 6.54D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-06 4.62D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-08 3.19D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-12 1.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000120316 0.000396864 -0.000074270 2 1 -0.000074952 0.000093222 -0.000138933 3 6 0.000590387 -0.000489282 -0.000168404 4 1 0.000144499 -0.000111046 0.000139192 5 6 0.000007850 0.000116545 0.000025171 6 1 -0.000000945 0.000010147 0.000007362 7 1 0.000061713 -0.000022461 -0.000015874 8 1 0.000005217 0.000004802 0.000005064 9 6 -0.000119185 0.000397197 0.000074289 10 1 0.000075216 0.000093000 0.000138934 11 6 -0.000007519 0.000116566 -0.000025166 12 1 -0.000005203 0.000004816 -0.000005064 13 6 -0.000591778 -0.000487602 0.000168382 14 1 -0.000061777 -0.000022286 0.000015873 15 1 0.000000974 0.000010145 -0.000007361 16 1 -0.000144813 -0.000110626 -0.000139194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591778 RMS 0.000193550 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 = 0.146671962 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 = 0.31407 NET REACTION COORDINATE UP TO THIS POINT = 10.37027 # 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 1.542827 0.008876 0.277301 2 1 0 1.841368 -0.116036 1.304749 3 6 0 1.875169 1.105721 -0.368922 4 1 0 1.586821 1.270735 -1.390754 5 6 0 0.719013 -1.116585 -0.295123 6 1 0 1.190997 -2.066198 -0.061541 7 1 0 2.444757 1.887138 0.097189 8 1 0 0.664642 -1.033024 -1.374945 9 6 0 -1.542795 0.013285 -0.277300 10 1 0 -1.841690 -0.110729 -1.304755 11 6 0 -0.722191 -1.114545 0.295073 12 1 0 -0.667583 -1.031188 1.374899 13 6 0 -1.872011 1.111043 0.368972 14 1 0 -2.439370 1.894101 -0.097104 15 1 0 -1.196880 -2.062799 0.061448 16 1 0 -1.583195 1.275189 1.390812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077209 0.000000 3 C 1.315723 2.072440 0.000000 4 H 2.092040 3.041984 1.074484 0.000000 5 C 1.507648 2.195534 2.506151 2.766369 0.000000 6 H 2.131790 2.468373 3.259394 3.613670 1.085861 7 H 2.091360 2.415572 1.073453 1.824824 3.486324 8 H 2.141654 3.066971 2.655502 2.481526 1.084414 9 C 3.135070 3.737936 3.589470 3.551825 2.528378 10 H 3.737935 4.513807 4.021266 3.697368 2.930580 11 C 2.528378 2.930581 3.480913 3.723320 1.557371 12 H 2.678127 2.671565 3.751384 4.246178 2.172306 13 C 3.589470 4.021267 3.819146 3.884026 3.480913 14 H 4.421780 4.932601 4.394391 4.274615 4.367931 15 H 3.441572 3.816626 4.434211 4.579338 2.166358 16 H 3.551825 3.697369 3.884027 4.217361 3.723321 6 7 8 9 10 6 H 0.000000 7 H 4.150419 0.000000 8 H 1.752007 3.723350 0.000000 9 C 3.441572 4.421780 2.678127 0.000000 10 H 3.816626 4.932601 2.671565 1.077209 0.000000 11 C 2.166358 4.367931 2.172306 1.507648 2.195534 12 H 2.566890 4.453743 3.055564 2.141654 3.066971 13 C 4.434211 4.394391 3.751384 1.315723 2.072440 14 H 5.372597 4.887994 4.453743 2.091360 2.415572 15 H 2.391044 5.372597 2.566890 2.131790 2.468373 16 H 4.579338 4.274615 4.246178 2.092040 3.041984 11 12 13 14 15 11 C 0.000000 12 H 1.084414 0.000000 13 C 2.506151 2.655502 0.000000 14 H 3.486324 3.723350 1.073453 0.000000 15 H 1.085861 1.752007 3.259394 4.150419 0.000000 16 H 2.766369 2.481526 1.074484 1.824824 3.613670 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): 5.1568571 2.5282267 1.9210553 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 220.8126756564 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000223 0.000000 Rot= 1.000000 0.000000 0.000262 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723022. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690885260 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 4.39D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.41D-04 6.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-06 4.19D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-08 3.17D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-10 2.19D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-12 1.24D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-15 7.60D-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 0.000107353 0.000424798 -0.000070917 2 1 -0.000081438 0.000104097 -0.000179196 3 6 0.000470903 -0.000489087 -0.000165967 4 1 0.000138398 -0.000120945 0.000181818 5 6 0.000015659 0.000084630 0.000046149 6 1 -0.000001615 0.000011051 0.000012220 7 1 0.000050974 -0.000014997 -0.000019610 8 1 0.000008728 -0.000000552 0.000010691 9 6 -0.000106142 0.000425095 0.000070936 10 1 0.000081734 0.000103856 0.000179198 11 6 -0.000015418 0.000084676 -0.000046146 12 1 -0.000008730 -0.000000527 -0.000010691 13 6 -0.000472294 -0.000487748 0.000165945 14 1 -0.000051016 -0.000014852 0.000019609 15 1 0.000001646 0.000011047 -0.000012219 16 1 -0.000138741 -0.000120541 -0.000181821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489087 RMS 0.000184293 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 = 0.193873774 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 = 0.31416 NET REACTION COORDINATE UP TO THIS POINT = 10.68443 # 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 1.541827 0.014440 0.278316 2 1 0 1.819289 -0.097236 1.313238 3 6 0 1.898596 1.097134 -0.378634 4 1 0 1.632244 1.248710 -1.408589 5 6 0 0.719780 -1.113080 -0.292546 6 1 0 1.191726 -2.061628 -0.054084 7 1 0 2.467384 1.879905 0.086137 8 1 0 0.669452 -1.033345 -1.372919 9 6 0 -1.541779 0.018846 -0.278315 10 1 0 -1.819558 -0.091992 -1.313242 11 6 0 -0.722948 -1.111037 0.292496 12 1 0 -0.672394 -1.031495 1.372872 13 6 0 -1.895462 1.102522 0.378684 14 1 0 -2.462018 1.886932 -0.086052 15 1 0 -1.197596 -2.058226 0.053991 16 1 0 -1.628680 1.253293 1.408646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077274 0.000000 3 C 1.315710 2.072496 0.000000 4 H 2.092187 3.042187 1.074582 0.000000 5 C 1.507629 2.195314 2.506404 2.766983 0.000000 6 H 2.131460 2.474317 3.253117 3.603759 1.085975 7 H 2.091303 2.415552 1.073436 1.824849 3.486472 8 H 2.141370 3.068202 2.652986 2.477099 1.084479 9 C 3.133446 3.720658 3.606792 3.586713 2.529052 10 H 3.720657 4.487720 4.013998 3.704256 2.921075 11 C 2.529052 2.921075 3.492696 3.742864 1.556837 12 H 2.682314 2.661744 3.769459 4.271677 2.172193 13 C 3.606792 4.013998 3.868906 3.957326 3.492697 14 H 4.435060 4.921841 4.441209 4.349645 4.377961 15 H 3.442485 3.812188 4.441831 4.591619 2.165576 16 H 3.586713 3.704257 3.957326 4.309346 3.742865 6 7 8 9 10 6 H 0.000000 7 H 4.145196 0.000000 8 H 1.751987 3.721348 0.000000 9 C 3.442485 4.435060 2.682314 0.000000 10 H 3.812188 4.921841 2.661744 1.077274 0.000000 11 C 2.165576 4.377961 2.172193 1.507629 2.195314 12 H 2.563654 4.471034 3.056129 2.141370 3.068202 13 C 4.441831 4.441209 3.769460 1.315710 2.072496 14 H 5.379776 4.932413 4.471035 2.091303 2.415552 15 H 2.391767 5.379776 2.563654 2.131460 2.474317 16 H 4.591619 4.349645 4.271677 2.092187 3.042187 11 12 13 14 15 11 C 0.000000 12 H 1.084479 0.000000 13 C 2.506404 2.652986 0.000000 14 H 3.486472 3.721348 1.073436 0.000000 15 H 1.085975 1.751987 3.253117 4.145196 0.000000 16 H 2.766983 2.477098 1.074582 1.824849 3.603759 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): 5.1931790 2.4942312 1.9086235 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 220.5848615835 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000250 0.000000 Rot= 1.000000 0.000000 0.000279 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690989002 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 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.65D-04 5.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-06 3.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-08 3.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-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= 3.93D-15 7.69D-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 0.000102405 0.000439251 -0.000069863 2 1 -0.000084830 0.000110053 -0.000215489 3 6 0.000382321 -0.000484400 -0.000159883 4 1 0.000132269 -0.000126339 0.000219907 5 6 0.000020568 0.000060594 0.000057363 6 1 -0.000003952 0.000014456 0.000014084 7 1 0.000042356 -0.000010771 -0.000023611 8 1 0.000011259 -0.000003699 0.000017955 9 6 -0.000101153 0.000439535 0.000069883 10 1 0.000085143 0.000109801 0.000215492 11 6 -0.000020395 0.000060654 -0.000057360 12 1 -0.000011269 -0.000003666 -0.000017955 13 6 -0.000383699 -0.000483314 0.000159861 14 1 -0.000042386 -0.000010651 0.000023610 15 1 0.000003993 0.000014446 -0.000014083 16 1 -0.000132627 -0.000125951 -0.000219911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484400 RMS 0.000179464 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 = 0.238473554 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 10.99868 # 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 1.540047 0.020695 0.279262 2 1 0 1.795663 -0.076046 1.321341 3 6 0 1.921139 1.088278 -0.388648 4 1 0 1.677495 1.224692 -1.426401 5 6 0 0.720767 -1.109951 -0.289369 6 1 0 1.192842 -2.056952 -0.044577 7 1 0 2.488330 1.873286 0.074265 8 1 0 0.675311 -1.035287 -1.370385 9 6 0 -1.539982 0.025096 -0.279261 10 1 0 -1.795873 -0.070869 -1.321344 11 6 0 -0.723927 -1.107906 0.289318 12 1 0 -0.678258 -1.033421 1.370338 13 6 0 -1.918030 1.093730 0.388698 14 1 0 -2.482982 1.880373 -0.074180 15 1 0 -1.198698 -2.053547 0.044485 16 1 0 -1.673998 1.229402 1.426457 --------------------------------------------------------------------- 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 H 2.092316 3.042362 1.074664 0.000000 5 C 1.507621 2.195164 2.506583 2.767441 0.000000 6 H 2.131207 2.480548 3.246733 3.593538 1.086088 7 H 2.091258 2.415550 1.073421 1.824864 3.486576 8 H 2.141075 3.069319 2.650552 2.472856 1.084544 9 C 3.130263 3.701173 3.622386 3.620375 2.529708 10 H 3.701173 4.459029 4.003713 3.708611 2.911725 11 C 2.529708 2.911725 3.504174 3.761852 1.556286 12 H 2.687468 2.653159 3.788469 4.297719 2.172039 13 C 3.622386 4.003713 3.917080 4.029831 3.504174 14 H 4.446131 4.907327 4.485820 4.423571 4.387750 15 H 3.443592 3.808815 4.448826 4.602482 2.164758 16 H 3.620375 3.708611 4.029831 4.401287 3.761853 6 7 8 9 10 6 H 0.000000 7 H 4.139950 0.000000 8 H 1.751971 3.719389 0.000000 9 C 3.443592 4.446131 2.687468 0.000000 10 H 3.808815 4.907326 2.653159 1.077324 0.000000 11 C 2.164758 4.387750 2.172039 1.507621 2.195164 12 H 2.559417 4.489547 3.056748 2.141075 3.069319 13 C 4.448826 4.485820 3.788470 1.315700 2.072548 14 H 5.386565 4.973532 4.489547 2.091258 2.415550 15 H 2.393200 5.386565 2.559417 2.131207 2.480548 16 H 4.602482 4.423571 4.297720 2.092316 3.042362 11 12 13 14 15 11 C 0.000000 12 H 1.084544 0.000000 13 C 2.506583 2.650552 0.000000 14 H 3.486576 3.719389 1.073421 0.000000 15 H 1.086088 1.751971 3.246733 4.139950 0.000000 16 H 2.767441 2.472856 1.074664 1.824864 3.593538 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): 5.2298353 2.4625659 1.8969977 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 220.3774735525 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000271 0.000000 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691084452 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 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.91D-04 5.18D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.46D-06 3.85D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-08 3.10D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-10 2.15D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-12 1.38D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000102261 0.000443942 -0.000070883 2 1 -0.000084811 0.000111704 -0.000245262 3 6 0.000316669 -0.000476688 -0.000150823 4 1 0.000125025 -0.000127579 0.000250947 5 6 0.000023422 0.000043345 0.000062223 6 1 -0.000006720 0.000018609 0.000014158 7 1 0.000035637 -0.000008743 -0.000027145 8 1 0.000012892 -0.000005333 0.000024906 9 6 -0.000100995 0.000444226 0.000070903 10 1 0.000085129 0.000111450 0.000245266 11 6 -0.000023299 0.000043414 -0.000062221 12 1 -0.000012907 -0.000005295 -0.000024907 13 6 -0.000318027 -0.000475789 0.000150801 14 1 -0.000035662 -0.000008643 0.000027144 15 1 0.000006773 0.000018590 -0.000014157 16 1 -0.000125388 -0.000127211 -0.000250951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476688 RMS 0.000176460 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 = 0.277151946 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 11.31299 # 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 1.537705 0.027479 0.280026 2 1 0 1.770966 -0.053022 1.328744 3 6 0 1.943006 1.079178 -0.398734 4 1 0 1.722532 1.199105 -1.443750 5 6 0 0.721889 -1.107075 -0.285801 6 1 0 1.194207 -2.052149 -0.033651 7 1 0 2.508044 1.867061 0.061890 8 1 0 0.681841 -1.038398 -1.367490 9 6 0 -1.537620 0.031873 -0.280025 10 1 0 -1.771110 -0.047915 -1.328747 11 6 0 -0.725041 -1.105026 0.285751 12 1 0 -0.684798 -1.036513 1.367443 13 6 0 -1.939923 1.084692 0.398783 14 1 0 -2.502713 1.874203 -0.061806 15 1 0 -1.200049 -2.048739 0.033559 16 1 0 -1.719108 1.203943 1.443804 --------------------------------------------------------------------- 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 H 2.092432 3.042514 1.074732 0.000000 5 C 1.507623 2.195073 2.506708 2.767779 0.000000 6 H 2.131018 2.487023 3.240246 3.583037 1.086199 7 H 2.091221 2.415558 1.073407 1.824869 3.486649 8 H 2.140772 3.070316 2.648236 2.468861 1.084606 9 C 3.125907 3.679957 3.636715 3.653118 2.530339 10 H 3.679957 4.428158 3.991230 3.711309 2.902516 11 C 2.530339 2.902516 3.515358 3.780318 1.555725 12 H 2.693338 2.645662 3.808003 4.323890 2.171857 13 C 3.636715 3.991230 3.963989 4.101414 3.515358 14 H 4.455582 4.890006 4.528798 4.496468 4.397301 15 H 3.444811 3.806222 4.455283 4.612203 2.163925 16 H 3.653119 3.711309 4.101414 4.492535 3.780318 6 7 8 9 10 6 H 0.000000 7 H 4.134671 0.000000 8 H 1.751951 3.717504 0.000000 9 C 3.444811 4.455582 2.693338 0.000000 10 H 3.806222 4.890006 2.645662 1.077358 0.000000 11 C 2.163925 4.397301 2.171857 1.507623 2.195073 12 H 2.554455 4.508819 3.057378 2.140772 3.070316 13 C 4.455283 4.528798 3.808003 1.315696 2.072597 14 H 5.392981 5.012289 4.508819 2.091221 2.415558 15 H 2.395202 5.392981 2.554455 2.131018 2.487023 16 H 4.612203 4.496468 4.323890 2.092432 3.042514 11 12 13 14 15 11 C 0.000000 12 H 1.084606 0.000000 13 C 2.506708 2.648236 0.000000 14 H 3.486649 3.717504 1.073407 0.000000 15 H 1.086199 1.751951 3.240246 4.134671 0.000000 16 H 2.767779 2.468861 1.074732 1.824869 3.583037 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): 5.2673612 2.4327332 1.8859418 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 220.1865295554 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000286 0.000000 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691173263 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 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.22D-04 5.10D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-06 3.89D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-08 3.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-10 2.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-12 1.45D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000105033 0.000442512 -0.000073625 2 1 -0.000081822 0.000110092 -0.000268588 3 6 0.000266299 -0.000467455 -0.000139331 4 1 0.000116417 -0.000125583 0.000275161 5 6 0.000024808 0.000031310 0.000063168 6 1 -0.000009212 0.000022428 0.000013268 7 1 0.000030507 -0.000007965 -0.000029838 8 1 0.000013750 -0.000006000 0.000030563 9 6 -0.000103771 0.000442805 0.000073645 10 1 0.000082135 0.000109846 0.000268591 11 6 -0.000024718 0.000031383 -0.000063167 12 1 -0.000013767 -0.000005959 -0.000030563 13 6 -0.000267630 -0.000466699 0.000139310 14 1 -0.000030529 -0.000007879 0.000029838 15 1 0.000009276 0.000022402 -0.000013267 16 1 -0.000116774 -0.000125238 -0.000275165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467455 RMS 0.000173984 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 = 0.309972837 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 11.62733 # 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 1.534972 0.034673 0.280528 2 1 0 1.745551 -0.028577 1.335235 3 6 0 1.964383 1.069844 -0.408738 4 1 0 1.767366 1.172256 -1.460338 5 6 0 0.723082 -1.104348 -0.281998 6 1 0 1.195717 -2.047194 -0.021777 7 1 0 2.526904 1.861050 0.049233 8 1 0 0.688771 -1.042327 -1.364344 9 6 0 -1.534867 0.039059 -0.280527 10 1 0 -1.745626 -0.023542 -1.335236 11 6 0 -0.726226 -1.102295 0.281948 12 1 0 -0.691738 -1.040422 1.364297 13 6 0 -1.961327 1.075419 0.408786 14 1 0 -2.521591 1.868245 -0.049149 15 1 0 -1.201546 -2.043780 0.021684 16 1 0 -1.764018 1.177222 1.460391 --------------------------------------------------------------------- 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 H 2.092539 3.042648 1.074787 0.000000 5 C 1.507636 2.195032 2.506791 2.768021 0.000000 6 H 2.130880 2.493715 3.233654 3.572269 1.086305 7 H 2.091191 2.415574 1.073393 1.824867 3.486699 8 H 2.140465 3.071189 2.646061 2.465150 1.084664 9 C 3.120690 3.657376 3.650165 3.685218 2.530951 10 H 3.657376 4.395425 3.977193 3.713044 2.893436 11 C 2.530951 2.893436 3.526275 3.798309 1.555164 12 H 2.699744 2.639139 3.827774 4.349908 2.171656 13 C 3.650165 3.977193 4.009935 4.172068 3.526276 14 H 4.463897 4.870621 4.570636 4.568479 4.406634 15 H 3.446084 3.804187 4.461281 4.621008 2.163088 16 H 3.685218 3.713044 4.172068 4.582724 3.798309 6 7 8 9 10 6 H 0.000000 7 H 4.129343 0.000000 8 H 1.751925 3.715714 0.000000 9 C 3.446084 4.463896 2.699744 0.000000 10 H 3.804187 4.870621 2.639139 1.077381 0.000000 11 C 2.163088 4.406634 2.171656 1.507636 2.195032 12 H 2.548976 4.528530 3.057988 2.140465 3.071189 13 C 4.461281 4.570636 3.827774 1.315699 2.072645 14 H 5.399055 5.049458 4.528530 2.091191 2.415574 15 H 2.397660 5.399055 2.548976 2.130880 2.493715 16 H 4.621008 4.568479 4.349908 2.092539 3.042648 11 12 13 14 15 11 C 0.000000 12 H 1.084664 0.000000 13 C 2.506791 2.646061 0.000000 14 H 3.486699 3.715714 1.073393 0.000000 15 H 1.086305 1.751925 3.233654 4.129343 0.000000 16 H 2.768021 2.465150 1.074787 1.824867 3.572269 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): 5.3062389 2.4043153 1.8752595 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 220.0085457665 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000298 0.000000 Rot= 1.000000 0.000000 0.000297 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722874. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691256282 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 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-04 5.33D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.04D-06 4.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-08 3.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-10 2.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-12 1.52D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-15 8.37D-09. 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 0.000109761 0.000437295 -0.000077593 2 1 -0.000076514 0.000106127 -0.000286668 3 6 0.000224963 -0.000457341 -0.000125787 4 1 0.000106530 -0.000121215 0.000293913 5 6 0.000025135 0.000022890 0.000061658 6 1 -0.000011204 0.000025514 0.000011855 7 1 0.000026550 -0.000007809 -0.000031638 8 1 0.000013988 -0.000006054 0.000034758 9 6 -0.000108514 0.000437601 0.000077613 10 1 0.000076816 0.000105895 0.000286672 11 6 -0.000025069 0.000022964 -0.000061657 12 1 -0.000014005 -0.000006013 -0.000034758 13 6 -0.000226265 -0.000456703 0.000125766 14 1 -0.000026572 -0.000007735 0.000031638 15 1 0.000011276 0.000025482 -0.000011854 16 1 -0.000106875 -0.000120897 -0.000293918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457341 RMS 0.000171475 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 = 0.338746530 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 11.94168 # 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 1.531976 0.042191 0.280716 2 1 0 1.719680 -0.003004 1.340669 3 6 0 1.985415 1.060278 -0.418558 4 1 0 1.812015 1.144357 -1.475975 5 6 0 0.724305 -1.101692 -0.278067 6 1 0 1.197302 -2.042069 -0.009284 7 1 0 2.545196 1.855118 0.036436 8 1 0 0.695908 -1.046821 -1.361024 9 6 0 -1.531850 0.046569 -0.280714 10 1 0 -1.719681 0.001957 -1.340669 11 6 0 -0.727441 -1.099636 0.278017 12 1 0 -0.698888 -1.044895 1.360977 13 6 0 -1.982385 1.065912 0.418606 14 1 0 -2.539899 1.862364 -0.036352 15 1 0 -1.203116 -2.038649 0.009192 16 1 0 -1.808747 1.149449 1.476027 --------------------------------------------------------------------- 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 H 2.092642 3.042769 1.074834 0.000000 5 C 1.507661 2.195039 2.506840 2.768182 0.000000 6 H 2.130786 2.500608 3.226946 3.561230 1.086407 7 H 2.091169 2.415598 1.073380 1.824862 3.486729 8 H 2.140156 3.071939 2.644038 2.461741 1.084718 9 C 3.114844 3.633701 3.663026 3.716883 2.531550 10 H 3.633701 4.361055 3.962079 3.714331 2.884481 11 C 2.531550 2.884482 3.536953 3.815865 1.554607 12 H 2.706562 2.633519 3.847594 4.375586 2.171444 13 C 3.663026 3.962079 4.055159 4.241823 3.536953 14 H 4.471435 4.849722 4.611712 4.639742 4.415777 15 H 3.447369 3.802554 4.466883 4.629067 2.162258 16 H 3.716883 3.714332 4.241823 4.671643 3.815866 6 7 8 9 10 6 H 0.000000 7 H 4.123951 0.000000 8 H 1.751889 3.714029 0.000000 9 C 3.447369 4.471435 2.706562 0.000000 10 H 3.802554 4.849721 2.633519 1.077393 0.000000 11 C 2.162258 4.415777 2.171444 1.507661 2.195039 12 H 2.543130 4.548468 3.058554 2.140156 3.071939 13 C 4.466883 4.611712 3.847594 1.315709 2.072694 14 H 5.404813 5.085621 4.548469 2.091169 2.415598 15 H 2.400492 5.404813 2.543130 2.130786 2.500608 16 H 4.629067 4.639742 4.375586 2.092642 3.042769 11 12 13 14 15 11 C 0.000000 12 H 1.084718 0.000000 13 C 2.506840 2.644038 0.000000 14 H 3.486729 3.714029 1.073380 0.000000 15 H 1.086407 1.751889 3.226946 4.123951 0.000000 16 H 2.768182 2.461741 1.074834 1.824862 3.561230 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): 5.3468634 2.3769991 1.8648036 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 219.8408051246 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000308 0.000000 Rot= 1.000000 0.000000 0.000298 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722904. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691333769 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 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 7.67D-04 5.56D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.51D-06 4.26D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-08 3.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-10 2.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-15 8.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000116028 0.000429352 -0.000082258 2 1 -0.000069427 0.000100397 -0.000300776 3 6 0.000187969 -0.000446203 -0.000110346 4 1 0.000095477 -0.000115053 0.000308613 5 6 0.000024670 0.000016765 0.000058428 6 1 -0.000012708 0.000027825 0.000010108 7 1 0.000023352 -0.000007922 -0.000032622 8 1 0.000013740 -0.000005699 0.000037678 9 6 -0.000114804 0.000429677 0.000082278 10 1 0.000069712 0.000100185 0.000300780 11 6 -0.000024622 0.000016838 -0.000058427 12 1 -0.000013756 -0.000005658 -0.000037678 13 6 -0.000189240 -0.000445670 0.000110326 14 1 -0.000023375 -0.000007857 0.000032622 15 1 0.000012787 0.000027789 -0.000010106 16 1 -0.000095804 -0.000114766 -0.000308618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446203 RMS 0.000168670 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 = 0.366011571 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.25603 # 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 1.528816 0.049974 0.280553 2 1 0 1.693546 0.023485 1.344952 3 6 0 2.006206 1.050479 -0.428127 4 1 0 1.856488 1.115557 -1.490531 5 6 0 0.725529 -1.099051 -0.274085 6 1 0 1.198912 -2.036758 0.003590 7 1 0 2.563130 1.849167 0.023593 8 1 0 0.703122 -1.051697 -1.357586 9 6 0 -1.528667 0.054343 -0.280550 10 1 0 -1.693472 0.028372 -1.344951 11 6 0 -0.728658 -1.096992 0.274035 12 1 0 -0.706116 -1.049751 1.357538 13 6 0 -2.003204 1.056172 0.428175 14 1 0 -2.557850 1.856464 -0.023509 15 1 0 -1.204711 -2.033333 -0.003682 16 1 0 -1.853302 1.120775 1.490581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077397 0.000000 3 C 1.315727 2.072748 0.000000 4 H 2.092742 3.042882 1.074873 0.000000 5 C 1.507698 2.195091 2.506859 2.768266 0.000000 6 H 2.130726 2.507691 3.220114 3.549914 1.086503 7 H 2.091155 2.415632 1.073367 1.824855 3.486744 8 H 2.139847 3.072567 2.642171 2.458641 1.084767 9 C 3.108546 3.609137 3.675513 3.748267 2.532145 10 H 3.609137 4.325216 3.946250 3.715560 2.875657 11 C 2.532145 2.875657 3.547413 3.833020 1.554058 12 H 2.713708 2.628759 3.867332 4.400794 2.171228 13 C 3.675513 3.946250 4.099836 4.310706 3.547413 14 H 4.478471 4.827719 4.652305 4.710359 4.424753 15 H 3.448641 3.801211 4.472140 4.636503 2.161440 16 H 3.748267 3.715560 4.310706 4.759159 3.833020 6 7 8 9 10 6 H 0.000000 7 H 4.118483 0.000000 8 H 1.751842 3.712452 0.000000 9 C 3.448641 4.478471 2.713708 0.000000 10 H 3.801211 4.827719 2.628759 1.077397 0.000000 11 C 2.161440 4.424753 2.171228 1.507698 2.195091 12 H 2.537023 4.568490 3.059061 2.139847 3.072567 13 C 4.472140 4.652305 3.867332 1.315727 2.072748 14 H 5.410284 5.121202 4.568490 2.091155 2.415632 15 H 2.403636 5.410284 2.537023 2.130726 2.507691 16 H 4.636503 4.710359 4.400794 2.092742 3.042882 11 12 13 14 15 11 C 0.000000 12 H 1.084767 0.000000 13 C 2.506859 2.642171 0.000000 14 H 3.486744 3.712452 1.073367 0.000000 15 H 1.086503 1.751842 3.220114 4.118483 0.000000 16 H 2.768266 2.458641 1.074873 1.824855 3.549914 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): 5.3895546 2.3505555 1.8544659 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 219.6812370908 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.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=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691405518 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 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.09D-04 5.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-06 4.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-08 3.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-10 2.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-12 1.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.47D-15 8.48D-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 0.000123706 0.000418919 -0.000087137 2 1 -0.000060902 0.000093216 -0.000311814 3 6 0.000151897 -0.000433462 -0.000092968 4 1 0.000083292 -0.000107399 0.000320279 5 6 0.000023564 0.000011970 0.000053764 6 1 -0.000013806 0.000029419 0.000008083 7 1 0.000020568 -0.000008106 -0.000032868 8 1 0.000013096 -0.000005039 0.000039554 9 6 -0.000122511 0.000419265 0.000087156 10 1 0.000061168 0.000093027 0.000311818 11 6 -0.000023530 0.000012039 -0.000053764 12 1 -0.000013110 -0.000005000 -0.000039555 13 6 -0.000153132 -0.000433032 0.000092949 14 1 -0.000020591 -0.000008049 0.000032868 15 1 0.000013890 0.000029380 -0.000008082 16 1 -0.000083597 -0.000107147 -0.000320283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433462 RMS 0.000165418 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 = 0.394487919 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.57038 # 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 1.525569 0.057974 0.280014 2 1 0 1.667314 0.050721 1.348016 3 6 0 2.026839 1.040448 -0.437399 4 1 0 1.900786 1.085974 -1.503917 5 6 0 0.726733 -1.096379 -0.270107 6 1 0 1.200511 -2.031249 0.016666 7 1 0 2.580873 1.843120 0.010771 8 1 0 0.710312 -1.056813 -1.354072 9 6 0 -1.525398 0.062333 -0.280011 10 1 0 -1.667163 0.055533 -1.348014 11 6 0 -0.729854 -1.094316 0.270058 12 1 0 -0.713321 -1.054846 1.354024 13 6 0 -2.023866 1.046199 0.437446 14 1 0 -2.575610 1.850467 -0.010688 15 1 0 -1.206294 -2.027819 -0.016758 16 1 0 -1.897684 1.091318 1.503966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077392 0.000000 3 C 1.315753 2.072806 0.000000 4 H 2.092840 3.042989 1.074906 0.000000 5 C 1.507748 2.195189 2.506849 2.768276 0.000000 6 H 2.130697 2.514955 3.213147 3.538310 1.086594 7 H 2.091149 2.415679 1.073356 1.824848 3.486744 8 H 2.139540 3.073072 2.640462 2.455854 1.084811 9 C 3.101942 3.583855 3.687800 3.779487 2.532747 10 H 3.583855 4.288046 3.930004 3.717038 2.866971 11 C 2.532747 2.866971 3.557678 3.849795 1.553521 12 H 2.721120 2.624831 3.886892 4.425437 2.171010 13 C 3.687800 3.930004 4.144104 4.378740 3.557678 14 H 4.485222 4.804953 4.692628 4.780408 4.433585 15 H 3.449882 3.800074 4.477092 4.643414 2.160639 16 H 3.779487 3.717038 4.378740 4.845179 3.849795 6 7 8 9 10 6 H 0.000000 7 H 4.112927 0.000000 8 H 1.751783 3.710985 0.000000 9 C 3.449882 4.485222 2.721120 0.000000 10 H 3.800074 4.804953 2.624831 1.077392 0.000000 11 C 2.160639 4.433585 2.171010 1.507748 2.195189 12 H 2.530739 4.588490 3.059497 2.139540 3.073072 13 C 4.477092 4.692628 3.886892 1.315753 2.072806 14 H 5.415493 5.156533 4.588490 2.091149 2.415679 15 H 2.407040 5.415493 2.530739 2.130697 2.514955 16 H 4.643414 4.780408 4.425437 2.092840 3.042989 11 12 13 14 15 11 C 0.000000 12 H 1.084811 0.000000 13 C 2.506849 2.640462 0.000000 14 H 3.486744 3.710985 1.073356 0.000000 15 H 1.086594 1.751783 3.213147 4.112927 0.000000 16 H 2.768276 2.455854 1.074906 1.824848 3.538310 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): 5.4345871 2.3248088 1.8441634 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 219.5281678208 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000324 0.000000 Rot= 1.000000 0.000000 0.000294 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691470940 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 4.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.49D-04 5.98D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-06 4.55D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.68D-08 3.00D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.03D-10 2.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-12 1.63D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-15 8.35D-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 0.000132804 0.000405801 -0.000091807 2 1 -0.000051124 0.000084716 -0.000320219 3 6 0.000114238 -0.000418375 -0.000073486 4 1 0.000069939 -0.000098373 0.000329442 5 6 0.000021885 0.000007832 0.000047718 6 1 -0.000014561 0.000030330 0.000005785 7 1 0.000017935 -0.000008233 -0.000032396 8 1 0.000012101 -0.000004127 0.000040535 9 6 -0.000131647 0.000406173 0.000091826 10 1 0.000051365 0.000084555 0.000320222 11 6 -0.000021863 0.000007896 -0.000047718 12 1 -0.000012113 -0.000004091 -0.000040535 13 6 -0.000115430 -0.000418051 0.000073467 14 1 -0.000017958 -0.000008183 0.000032396 15 1 0.000014647 0.000030288 -0.000005783 16 1 -0.000070219 -0.000098158 -0.000329446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418375 RMS 0.000161618 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 = 0.427310136 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 12.88474 # 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 1.522311 0.066147 0.279080 2 1 0 1.641141 0.078553 1.349815 3 6 0 2.047386 1.030184 -0.446334 4 1 0 1.944898 1.055716 -1.516067 5 6 0 0.727901 -1.093635 -0.266186 6 1 0 1.202071 -2.025535 0.029782 7 1 0 2.598574 1.836906 -0.001970 8 1 0 0.717390 -1.062041 -1.350526 9 6 0 -1.522117 0.070497 -0.279077 10 1 0 -1.640911 0.083290 -1.349811 11 6 0 -0.731014 -1.091569 0.266136 12 1 0 -0.720413 -1.060053 1.350478 13 6 0 -2.044442 1.035993 0.446381 14 1 0 -2.593329 1.844303 0.002054 15 1 0 -1.207838 -2.022100 -0.029874 16 1 0 -1.941882 1.061185 1.516115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077380 0.000000 3 C 1.315787 2.072870 0.000000 4 H 2.092936 3.043090 1.074935 0.000000 5 C 1.507812 2.195334 2.506811 2.768212 0.000000 6 H 2.130689 2.522390 3.206035 3.526408 1.086679 7 H 2.091152 2.415742 1.073344 1.824839 3.486732 8 H 2.139234 3.073453 2.638912 2.453381 1.084851 9 C 3.095174 3.558027 3.700044 3.810642 2.533367 10 H 3.558027 4.249691 3.913619 3.719043 2.858438 11 C 2.533367 2.858438 3.567766 3.866211 1.552998 12 H 2.728742 2.621710 3.906192 4.449432 2.170793 13 C 3.700044 3.913619 4.188082 4.445945 3.567766 14 H 4.491890 4.781744 4.732872 4.849956 4.442297 15 H 3.451079 3.799074 4.481781 4.649889 2.159855 16 H 3.810642 3.719043 4.445945 4.929627 3.866211 6 7 8 9 10 6 H 0.000000 7 H 4.107271 0.000000 8 H 1.751710 3.709629 0.000000 9 C 3.451079 4.491890 2.728742 0.000000 10 H 3.799074 4.781744 2.621710 1.077380 0.000000 11 C 2.159855 4.442297 2.170793 1.507812 2.195334 12 H 2.524349 4.608380 3.059853 2.139234 3.073453 13 C 4.481781 4.732872 3.906192 1.315787 2.072870 14 H 5.420468 5.191910 4.608380 2.091152 2.415742 15 H 2.410650 5.420468 2.524349 2.130689 2.522390 16 H 4.649889 4.849956 4.449432 2.092936 3.043090 11 12 13 14 15 11 C 0.000000 12 H 1.084851 0.000000 13 C 2.506811 2.638912 0.000000 14 H 3.486732 3.709629 1.073344 0.000000 15 H 1.086679 1.751710 3.206035 4.107271 0.000000 16 H 2.768212 2.453381 1.074935 1.824839 3.526408 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): 5.4822229 2.2996057 1.8338236 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 219.3800666008 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.chk" B after Tr= 0.000000 -0.000330 0.000000 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722847. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691529121 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 4.41D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 8.87D-04 6.14D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-06 4.67D-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= 3.10D-10 2.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-12 1.61D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.67D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000143342 0.000389643 -0.000095911 2 1 -0.000040188 0.000074958 -0.000325987 3 6 0.000073102 -0.000400181 -0.000051698 4 1 0.000055357 -0.000088005 0.000336179 5 6 0.000019661 0.000003883 0.000040258 6 1 -0.000014990 0.000030525 0.000003218 7 1 0.000015262 -0.000008197 -0.000031163 8 1 0.000010775 -0.000002998 0.000040655 9 6 -0.000142231 0.000390045 0.000095929 10 1 0.000040401 0.000074828 0.000325990 11 6 -0.000019650 0.000003941 -0.000040258 12 1 -0.000010784 -0.000002966 -0.000040655 13 6 -0.000074242 -0.000399973 0.000051680 14 1 -0.000015286 -0.000008155 0.000031163 15 1 0.000015077 0.000030483 -0.000003217 16 1 -0.000055608 -0.000087831 -0.000336183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400181 RMS 0.000157228 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 = 0.468541074 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.19909 # 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 1.519124 0.074450 0.277736 2 1 0 1.615203 0.106818 1.350315 3 6 0 2.067922 1.019685 -0.454897 4 1 0 1.988811 1.024895 -1.526928 5 6 0 0.729015 -1.090774 -0.262374 6 1 0 1.203565 -2.019609 0.042770 7 1 0 2.616392 1.830449 -0.014569 8 1 0 0.724261 -1.067246 -1.346995 9 6 0 -1.518906 0.078791 -0.277732 10 1 0 -1.614892 0.111481 -1.350310 11 6 0 -0.732121 -1.088704 0.262325 12 1 0 -0.727299 -1.065238 1.346947 13 6 0 -2.065008 1.025553 0.454944 14 1 0 -2.611165 1.837896 0.014652 15 1 0 -1.209315 -2.016169 -0.042861 16 1 0 -1.985883 1.030489 1.526975 --------------------------------------------------------------------- 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 H 2.093028 3.043185 1.074958 0.000000 5 C 1.507892 2.195523 2.506746 2.768075 0.000000 6 H 2.130697 2.529983 3.198765 3.514195 1.086759 7 H 2.091165 2.415821 1.073334 1.824830 3.486709 8 H 2.138931 3.073709 2.637526 2.451227 1.084887 9 C 3.088397 3.531850 3.712413 3.841833 2.534022 10 H 3.531850 4.210333 3.897399 3.721853 2.850074 11 C 2.534022 2.850074 3.577702 3.882293 1.552492 12 H 2.736516 2.619359 3.925151 4.472703 2.170580 13 C 3.712413 3.897399 4.231898 4.512346 3.577702 14 H 4.498694 4.758446 4.773238 4.919068 4.450917 15 H 3.452224 3.798146 4.486254 4.656022 2.159089 16 H 3.841833 3.721853 4.512346 5.012439 3.882293 6 7 8 9 10 6 H 0.000000 7 H 4.101501 0.000000 8 H 1.751621 3.708389 0.000000 9 C 3.452224 4.498694 2.736516 0.000000 10 H 3.798146 4.758446 2.619359 1.077360 0.000000 11 C 2.159089 4.450917 2.170580 1.507892 2.195523 12 H 2.517924 4.628067 3.060124 2.138931 3.073709 13 C 4.486254 4.773238 3.925151 1.315827 2.072938 14 H 5.425247 5.227644 4.628067 2.091165 2.415821 15 H 2.414401 5.425247 2.517924 2.130697 2.529983 16 H 4.656022 4.919068 4.472703 2.093028 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 C 2.506746 2.637526 0.000000 14 H 3.486709 3.708389 1.073334 0.000000 15 H 1.086759 1.751621 3.198765 4.101501 0.000000 16 H 2.768075 2.451227 1.074958 1.824830 3.514195 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): 5.5327441 2.2747910 1.8233729 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 219.2353170717 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\chair_part_f.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=4722877. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691578882 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 4.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 9.19D-04 6.26D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 9.48D-06 4.78D-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= 3.16D-10 2.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-12 1.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-15 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000155222 0.000370098 -0.000099140 2 1 -0.000028184 0.000064010 -0.000328696 3 6 0.000026999 -0.000378170 -0.000027441 4 1 0.000039510 -0.000076319 0.000340129 5 6 0.000016917 -0.000000235 0.000031396 6 1 -0.000015061 0.000029896 0.000000429 7 1 0.000012399 -0.000007883 -0.000029067 8 1 0.000009129 -0.000001703 0.000039838 9 6 -0.000154166 0.000370534 0.000099157 10 1 0.000028366 0.000063914 0.000328698 11 6 -0.000016918 -0.000000185 -0.000031396 12 1 -0.000009134 -0.000001676 -0.000039838 13 6 -0.000028077 -0.000378092 0.000027424 14 1 -0.000012421 -0.000007849 0.000029067 15 1 0.000015146 0.000029853 -0.000000428 16 1 -0.000039727 -0.000076191 -0.000340132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378170 RMS 0.000152277 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 = 0.524438246 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 = 0.31435 NET REACTION COORDINATE UP TO THIS POINT = 13.51344 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001433 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00122 0.31440 3 -0.00464 0.62869 4 -0.00963 0.94298 5 -0.01550 1.25725 6 -0.02165 1.57149 7 -0.02766 1.88571 8 -0.03323 2.19988 9 -0.03821 2.51395 10 -0.04254 2.82791 11 -0.04628 3.14185 12 -0.04953 3.45592 13 -0.05239 3.77013 14 -0.05490 4.08442 15 -0.05711 4.39874 16 -0.05906 4.71307 17 -0.06078 5.02742 18 -0.06230 5.34176 19 -0.06363 5.65611 20 -0.06480 5.97045 21 -0.06583 6.28480 22 -0.06674 6.59915 23 -0.06753 6.91351 24 -0.06823 7.22788 25 -0.06883 7.54225 26 -0.06936 7.85663 27 -0.06980 8.17099 28 -0.07018 8.48534 29 -0.07050 8.79965 30 -0.07077 9.11389 31 -0.07098 9.42807 32 -0.07117 9.74215 33 -0.07132 10.05620 34 -0.07145 10.37027 35 -0.07156 10.68443 36 -0.07167 10.99868 37 -0.07176 11.31299 38 -0.07185 11.62733 39 -0.07193 11.94168 40 -0.07201 12.25603 41 -0.07208 12.57038 42 -0.07215 12.88474 43 -0.07221 13.19909 44 -0.07226 13.51344 -------------------------------------------------------------------------- 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 1.519124 0.074450 0.277736 2 1 0 1.615203 0.106818 1.350315 3 6 0 2.067922 1.019685 -0.454897 4 1 0 1.988811 1.024895 -1.526928 5 6 0 0.729015 -1.090774 -0.262374 6 1 0 1.203565 -2.019609 0.042770 7 1 0 2.616392 1.830449 -0.014569 8 1 0 0.724261 -1.067246 -1.346995 9 6 0 -1.518906 0.078791 -0.277732 10 1 0 -1.614892 0.111481 -1.350310 11 6 0 -0.732121 -1.088704 0.262325 12 1 0 -0.727299 -1.065238 1.346947 13 6 0 -2.065008 1.025553 0.454944 14 1 0 -2.611165 1.837896 0.014652 15 1 0 -1.209315 -2.016169 -0.042861 16 1 0 -1.985883 1.030489 1.526975 --------------------------------------------------------------------- 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 H 2.093028 3.043185 1.074958 0.000000 5 C 1.507892 2.195523 2.506746 2.768075 0.000000 6 H 2.130697 2.529983 3.198765 3.514195 1.086759 7 H 2.091165 2.415821 1.073334 1.824830 3.486709 8 H 2.138931 3.073709 2.637526 2.451227 1.084887 9 C 3.088397 3.531850 3.712413 3.841833 2.534022 10 H 3.531850 4.210333 3.897399 3.721853 2.850074 11 C 2.534022 2.850074 3.577702 3.882293 1.552492 12 H 2.736516 2.619359 3.925151 4.472703 2.170580 13 C 3.712413 3.897399 4.231898 4.512346 3.577702 14 H 4.498694 4.758446 4.773238 4.919068 4.450917 15 H 3.452224 3.798146 4.486254 4.656022 2.159089 16 H 3.841833 3.721853 4.512346 5.012439 3.882293 6 7 8 9 10 6 H 0.000000 7 H 4.101501 0.000000 8 H 1.751621 3.708389 0.000000 9 C 3.452224 4.498694 2.736516 0.000000 10 H 3.798146 4.758446 2.619359 1.077360 0.000000 11 C 2.159089 4.450917 2.170580 1.507892 2.195523 12 H 2.517924 4.628067 3.060124 2.138931 3.073709 13 C 4.486254 4.773238 3.925151 1.315827 2.072938 14 H 5.425247 5.227644 4.628067 2.091165 2.415821 15 H 2.414401 5.425247 2.517924 2.130697 2.529983 16 H 4.656022 4.919068 4.472703 2.093028 3.043185 11 12 13 14 15 11 C 0.000000 12 H 1.084887 0.000000 13 C 2.506746 2.637526 0.000000 14 H 3.486709 3.708389 1.073334 0.000000 15 H 1.086759 1.751621 3.198765 4.101501 0.000000 16 H 2.768075 2.451227 1.074958 1.824830 3.514195 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): 5.5327441 2.2747910 1.8233729 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27659 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267895 0.398271 0.548312 -0.054759 0.268844 -0.048455 2 H 0.398271 0.462423 -0.040426 0.002328 -0.041344 -0.000441 3 C 0.548312 -0.040426 5.185862 0.399826 -0.078620 0.000915 4 H -0.054759 0.002328 0.399826 0.471516 -0.002003 0.000067 5 C 0.268844 -0.041344 -0.078620 -0.002003 5.459646 0.387636 6 H -0.048455 -0.000441 0.000915 0.000067 0.387636 0.504488 7 H -0.051179 -0.002170 0.396277 -0.021811 0.002621 -0.000063 8 H -0.049950 0.002264 0.001887 0.002350 0.391173 -0.023300 9 C 0.001075 0.000144 0.000818 0.000060 -0.091708 0.003914 10 H 0.000144 0.000013 0.000025 0.000032 -0.000211 -0.000032 11 C -0.091708 -0.000211 0.000742 -0.000006 0.246645 -0.044728 12 H -0.001501 0.001932 0.000118 0.000006 -0.041275 -0.000989 13 C 0.000818 0.000025 -0.000011 0.000002 0.000742 -0.000048 14 H 0.000007 0.000000 0.000009 0.000000 -0.000071 0.000001 15 H 0.003914 -0.000032 -0.000048 0.000000 -0.044728 -0.001539 16 H 0.000060 0.000032 0.000002 0.000000 -0.000006 0.000000 7 8 9 10 11 12 1 C -0.051179 -0.049950 0.001075 0.000144 -0.091708 -0.001501 2 H -0.002170 0.002264 0.000144 0.000013 -0.000211 0.001932 3 C 0.396277 0.001887 0.000818 0.000025 0.000742 0.000118 4 H -0.021811 0.002350 0.000060 0.000032 -0.000006 0.000006 5 C 0.002621 0.391173 -0.091708 -0.000211 0.246645 -0.041275 6 H -0.000063 -0.023300 0.003914 -0.000032 -0.044728 -0.000989 7 H 0.467699 0.000054 0.000007 0.000000 -0.000071 0.000000 8 H 0.000054 0.500306 -0.001501 0.001932 -0.041275 0.002894 9 C 0.000007 -0.001501 5.267895 0.398271 0.268844 -0.049950 10 H 0.000000 0.001932 0.398271 0.462423 -0.041344 0.002264 11 C -0.000071 -0.041275 0.268844 -0.041344 5.459646 0.391173 12 H 0.000000 0.002894 -0.049950 0.002264 0.391173 0.500306 13 C 0.000009 0.000118 0.548312 -0.040426 -0.078620 0.001887 14 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 0.000054 15 H 0.000001 -0.000989 -0.048455 -0.000441 0.387636 -0.023300 16 H 0.000000 0.000006 -0.054759 0.002328 -0.002003 0.002350 13 14 15 16 1 C 0.000818 0.000007 0.003914 0.000060 2 H 0.000025 0.000000 -0.000032 0.000032 3 C -0.000011 0.000009 -0.000048 0.000002 4 H 0.000002 0.000000 0.000000 0.000000 5 C 0.000742 -0.000071 -0.044728 -0.000006 6 H -0.000048 0.000001 -0.001539 0.000000 7 H 0.000009 0.000000 0.000001 0.000000 8 H 0.000118 0.000000 -0.000989 0.000006 9 C 0.548312 -0.051179 -0.048455 -0.054759 10 H -0.040426 -0.002170 -0.000441 0.002328 11 C -0.078620 0.002621 0.387636 -0.002003 12 H 0.001887 0.000054 -0.023300 0.002350 13 C 5.185862 0.396277 0.000915 0.399826 14 H 0.396277 0.467699 -0.000063 -0.021811 15 H 0.000915 -0.000063 0.504488 0.000067 16 H 0.399826 -0.021811 0.000067 0.471516 Mulliken charges: 1 1 C -0.191789 2 H 0.217192 3 C -0.415689 4 H 0.202393 5 C -0.457340 6 H 0.222575 7 H 0.208625 8 H 0.214034 9 C -0.191789 10 H 0.217192 11 C -0.457340 12 H 0.214034 13 C -0.415689 14 H 0.208625 15 H 0.222575 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025403 3 C -0.004672 5 C -0.020731 9 C 0.025403 11 C -0.020731 13 C -0.004672 APT charges: 1 1 C -0.480144 2 H 0.423345 3 C -0.903153 4 H 0.394918 5 C -0.914512 6 H 0.501430 7 H 0.595984 8 H 0.382132 9 C -0.480144 10 H 0.423345 11 C -0.914512 12 H 0.382132 13 C -0.903153 14 H 0.595984 15 H 0.501430 16 H 0.394918 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.056799 3 C 0.087749 5 C -0.030950 9 C -0.056799 11 C -0.030950 13 C 0.087749 Electronic spatial extent (au): = 723.7038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9477 YY= -38.1943 ZZ= -36.3210 XY= 0.0053 XZ= 0.5886 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1267 YY= 0.6267 ZZ= 2.5000 XY= 0.0053 XZ= 0.5886 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0328 YYY= -0.6045 ZZZ= 0.0001 XYY= -0.0227 XXY= 7.6817 XXZ= -0.0025 XZZ= 0.0016 YZZ= 1.1671 YYZ= 0.0026 XYZ= -0.9349 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1859 YYYY= -258.7916 ZZZZ= -99.8252 XXXY= 0.4050 XXXZ= 38.0236 YYYX= 0.1937 YYYZ= -0.0509 ZZZX= 28.6862 ZZZY= -0.0429 XXYY= -131.7672 XXZZ= -117.7568 YYZZ= -63.0253 XXYZ= -0.0216 YYXZ= 11.5333 ZZXY= 0.0779 N-N= 2.192353170717D+02 E-N=-9.767319162731D+02 KE= 2.312753279376D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 0.023 52.553 -4.473 0.006 52.013 This type of calculation cannot be archived. NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 20:15:14 2015.