Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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 11-Feb-2014 ****************************************** %chk=H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97731 -1.206 -0.25679 H -0.82311 -1.27799 -1.31746 H -1.30143 -2.12545 0.19856 C -1.41248 0.00025 0.27762 H -1.80437 0.00028 1.27956 C -0.97696 1.2064 -0.25672 H -0.82279 1.27844 -1.31739 H -1.30053 2.12592 0.19884 C 0.97679 -1.20639 0.25676 H 0.82256 -1.27843 1.31743 H 1.30049 -2.12595 -0.19865 C 1.41254 -0.0003 -0.27755 H 1.80469 -0.00042 -1.27939 C 0.97741 1.20604 0.25668 H 0.82306 1.27822 1.31732 H 1.30152 2.12541 -0.19883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 50 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977314 -1.206003 -0.256787 2 1 0 -0.823110 -1.277987 -1.317464 3 1 0 -1.301429 -2.125446 0.198560 4 6 0 -1.412484 0.000248 0.277620 5 1 0 -1.804373 0.000276 1.279564 6 6 0 -0.976963 1.206400 -0.256719 7 1 0 -0.822792 1.278438 -1.317393 8 1 0 -1.300529 2.125920 0.198836 9 6 0 0.976791 -1.206391 0.256764 10 1 0 0.822565 -1.278429 1.317432 11 1 0 1.300492 -2.125948 -0.198648 12 6 0 1.412544 -0.000303 -0.277551 13 1 0 1.804691 -0.000419 -1.279393 14 6 0 0.977409 1.206044 0.256678 15 1 0 0.823058 1.278219 1.317318 16 1 0 1.301519 2.125409 -0.198833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074242 0.000000 3 H 1.075996 1.801473 0.000000 4 C 1.389246 2.127331 2.130061 0.000000 5 H 2.121205 3.056368 2.437256 1.075858 0.000000 6 C 2.412403 2.705740 3.378425 1.389244 2.121205 7 H 2.705773 2.556425 3.756811 2.127339 3.056368 8 H 3.378427 3.756818 4.251366 2.130076 2.437251 9 C 2.020460 2.392272 2.457303 2.676760 3.199538 10 H 2.392273 3.106593 2.545714 2.776988 2.921870 11 H 2.457250 2.545676 2.632065 3.479622 4.043034 12 C 2.676857 2.777057 3.479736 2.879061 3.573956 13 H 3.199797 2.922151 4.043274 3.574143 4.424207 14 C 3.146833 3.448217 4.036745 2.676933 3.199763 15 H 3.448261 4.023200 4.165333 2.777018 2.921978 16 H 4.036675 4.165152 5.000303 3.479817 4.043317 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.075985 1.801502 0.000000 9 C 3.146805 3.448310 4.036563 0.000000 10 H 3.448279 4.023316 4.165138 1.074240 0.000000 11 H 4.036671 4.165305 5.000168 1.075996 1.801444 12 C 2.676996 2.777261 3.479732 1.389252 2.127358 13 H 3.199980 2.922428 4.043374 2.121217 3.056367 14 C 2.020680 2.392419 2.457340 2.412435 2.705879 15 H 2.392243 3.106529 2.545431 2.705863 2.556648 16 H 2.457520 2.545827 2.632260 3.378448 3.756937 11 12 13 14 15 11 H 0.000000 12 C 2.130058 0.000000 13 H 2.437231 1.075856 0.000000 14 C 3.378442 1.389250 2.121193 0.000000 15 H 3.756920 2.127374 3.056375 1.074239 0.000000 16 H 4.251357 2.130065 2.437199 1.075997 1.801491 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): 4.5905876 4.0333992 2.4714398 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 231.7550554577 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) = -231.619322447 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03226 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76459 -0.74763 -0.65469 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20673 0.28001 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32787 0.33097 0.34112 0.37754 0.38026 Alpha virt. eigenvalues -- 0.38457 0.38821 0.41868 0.53027 0.53984 Alpha virt. eigenvalues -- 0.57308 0.57360 0.88000 0.88839 0.89372 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98266 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07492 1.09167 1.12137 1.14693 1.20026 Alpha virt. eigenvalues -- 1.26119 1.28955 1.29580 1.31543 1.33175 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40628 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45966 1.48843 1.61272 1.62731 1.67688 Alpha virt. eigenvalues -- 1.77727 1.95835 2.00053 2.28245 2.30794 Alpha virt. eigenvalues -- 2.75385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373074 0.397079 0.387646 0.438382 -0.042385 -0.112824 2 H 0.397079 0.474382 -0.024077 -0.049721 0.002274 0.000555 3 H 0.387646 -0.024077 0.471780 -0.044497 -0.002380 0.003386 4 C 0.438382 -0.049721 -0.044497 5.303743 0.407696 0.438497 5 H -0.042385 0.002274 -0.002380 0.407696 0.468734 -0.042381 6 C -0.112824 0.000555 0.003386 0.438497 -0.042381 5.373025 7 H 0.000554 0.001853 -0.000042 -0.049722 0.002274 0.397084 8 H 0.003386 -0.000042 -0.000062 -0.044500 -0.002380 0.387644 9 C 0.093402 -0.021001 -0.010547 -0.055809 0.000217 -0.018447 10 H -0.021004 0.000959 -0.000562 -0.006388 0.000397 0.000460 11 H -0.010546 -0.000562 -0.000291 0.001084 -0.000016 0.000187 12 C -0.055793 -0.006383 0.001083 -0.052652 0.000010 -0.055765 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C -0.018442 0.000461 0.000187 -0.055774 0.000218 0.093271 15 H 0.000460 -0.000005 -0.000011 -0.006388 0.000397 -0.021001 16 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010530 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093402 -0.021004 -0.010546 -0.055793 2 H 0.001853 -0.000042 -0.021001 0.000959 -0.000562 -0.006383 3 H -0.000042 -0.000062 -0.010547 -0.000562 -0.000291 0.001083 4 C -0.049722 -0.044500 -0.055809 -0.006388 0.001084 -0.052652 5 H 0.002274 -0.002380 0.000217 0.000397 -0.000016 0.000010 6 C 0.397084 0.387644 -0.018447 0.000460 0.000187 -0.055765 7 H 0.474363 -0.024077 0.000460 -0.000005 -0.000011 -0.006382 8 H -0.024077 0.471776 0.000187 -0.000011 0.000000 0.001083 9 C 0.000460 0.000187 5.373075 0.397082 0.387641 0.438391 10 H -0.000005 -0.000011 0.397082 0.474390 -0.024082 -0.049716 11 H -0.000011 0.000000 0.387641 -0.024082 0.471793 -0.044498 12 C -0.006382 0.001083 0.438391 -0.049716 -0.044498 5.303710 13 H 0.000397 -0.000016 -0.042382 0.002274 -0.002381 0.407699 14 C -0.020985 -0.010538 -0.112813 0.000555 0.003386 0.438491 15 H 0.000958 -0.000563 0.000557 0.001853 -0.000042 -0.049718 16 H -0.000562 -0.000291 0.003385 -0.000042 -0.000062 -0.044501 13 14 15 16 1 C 0.000217 -0.018442 0.000460 0.000187 2 H 0.000397 0.000461 -0.000005 -0.000011 3 H -0.000016 0.000187 -0.000011 0.000000 4 C 0.000010 -0.055774 -0.006388 0.001083 5 H 0.000004 0.000218 0.000397 -0.000016 6 C 0.000217 0.093271 -0.021001 -0.010530 7 H 0.000397 -0.020985 0.000958 -0.000562 8 H -0.000016 -0.010538 -0.000563 -0.000291 9 C -0.042382 -0.112813 0.000557 0.003385 10 H 0.002274 0.000555 0.001853 -0.000042 11 H -0.002381 0.003386 -0.000042 -0.000062 12 C 0.407699 0.438491 -0.049718 -0.044501 13 H 0.468731 -0.042384 0.002274 -0.002380 14 C -0.042384 5.373013 0.397084 0.387644 15 H 0.002274 0.397084 0.474380 -0.024080 16 H -0.002380 0.387644 -0.024080 0.471785 Mulliken charges: 1 1 C -0.433393 2 H 0.223843 3 H 0.218405 4 C -0.225044 5 H 0.207336 6 C -0.433380 7 H 0.223842 8 H 0.218404 9 C -0.433399 10 H 0.223840 11 H 0.218400 12 C -0.225058 13 H 0.207339 14 C -0.433373 15 H 0.223845 16 H 0.218391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008855 4 C -0.017707 6 C 0.008866 9 C 0.008841 12 C -0.017718 14 C 0.008864 APT charges: 1 1 C -0.980356 2 H 0.401520 3 H 0.531922 4 C -0.373649 5 H 0.467488 6 C -0.980329 7 H 0.401552 8 H 0.531879 9 C -0.980393 10 H 0.401560 11 H 0.531886 12 C -0.373733 13 H 0.467551 14 C -0.980341 15 H 0.401531 16 H 0.531913 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046914 4 C 0.093839 6 C -0.046898 9 C -0.046947 12 C 0.093818 14 C -0.046898 Electronic spatial extent (au): = 569.9195 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6426 ZZ= -36.8767 XY= 0.0021 XZ= -2.0261 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4083 YY= 3.3212 ZZ= 2.0871 XY= 0.0021 XZ= -2.0261 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= 0.0006 ZZZ= 0.0001 XYY= -0.0004 XXY= -0.0010 XXZ= -0.0017 XZZ= -0.0008 YZZ= 0.0005 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6701 YYYY= -308.2510 ZZZZ= -86.4899 XXXY= 0.0150 XXXZ= -13.2441 YYYX= 0.0059 YYYZ= 0.0032 ZZZX= -2.6536 ZZZY= 0.0003 XXYY= -111.4862 XXZZ= -73.4669 YYZZ= -68.8219 XXYZ= 0.0003 YYXZ= -4.0262 ZZXY= -0.0003 N-N= 2.317550554577D+02 E-N=-1.001850995140D+03 KE= 2.312267000147D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 0.002 69.195 -7.398 0.002 45.873 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 0.000030438 -0.000031845 -0.000013103 2 1 -0.000001542 0.000007447 0.000000170 3 1 0.000014679 -0.000005251 -0.000002134 4 6 -0.000009642 0.000045941 0.000015071 5 1 0.000005028 -0.000000385 -0.000002045 6 6 -0.000009104 -0.000012262 -0.000004478 7 1 0.000006437 -0.000005218 0.000001674 8 1 0.000004173 0.000009844 -0.000004746 9 6 -0.000025225 -0.000041474 0.000013580 10 1 -0.000004160 0.000012178 0.000000288 11 1 -0.000006242 -0.000005036 0.000002694 12 6 0.000001924 0.000044299 -0.000017248 13 1 -0.000011489 -0.000002045 -0.000001290 14 6 0.000018675 -0.000011198 0.000008949 15 1 0.000002421 -0.000009481 -0.000001618 16 1 -0.000016370 0.000004484 0.000004236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045941 RMS 0.000015464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3144 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954539 -1.209491 -0.253566 2 1 0 -0.833643 -1.280375 -1.320267 3 1 0 -1.301514 -2.124329 0.196388 4 6 0 -1.412482 0.007190 0.277620 5 1 0 -1.804368 0.003156 1.279566 6 6 0 -0.999737 1.202920 -0.259938 7 1 0 -0.812248 1.276042 -1.314588 8 1 0 -1.300442 2.127035 0.201003 9 6 0 0.954018 -1.209870 0.253542 10 1 0 0.833105 -1.280824 1.320235 11 1 0 1.300578 -2.124831 -0.196480 12 6 0 1.412546 0.006639 -0.277552 13 1 0 1.804699 0.002458 -1.279391 14 6 0 1.000183 1.202556 0.259897 15 1 0 0.812509 1.275830 1.314505 16 1 0 1.301447 2.126525 -0.201001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075868 0.000000 3 H 1.076930 1.797611 0.000000 4 C 1.404344 2.132163 2.135950 0.000000 5 H 2.131482 3.057595 2.439738 1.075865 0.000000 6 C 2.412843 2.705298 3.371926 1.374444 2.111146 7 H 2.706268 2.556512 3.752992 2.122591 3.055188 8 H 3.385069 3.760666 4.251367 2.124187 2.434770 9 C 1.974779 2.382767 2.434528 2.661228 3.183214 10 H 2.382774 3.122548 2.555608 2.790822 2.933688 11 H 2.434473 2.555563 2.631584 3.482955 4.043232 12 C 2.661323 2.790883 3.483068 2.879062 3.573956 13 H 3.183478 2.933970 4.043477 3.574151 4.424209 14 C 3.146833 3.467677 4.045986 2.692613 3.216177 15 H 3.429013 4.023186 4.156965 2.763180 2.910149 16 H 4.027560 4.173528 5.000308 3.476503 4.043126 6 7 8 9 10 6 C 0.000000 7 H 1.073679 0.000000 8 H 1.075584 1.805420 0.000000 9 C 3.146804 3.429065 4.027443 0.000000 10 H 3.467743 4.023313 4.173514 1.075867 0.000000 11 H 4.045912 4.156938 5.000167 1.076929 1.797583 12 C 2.692677 2.763429 3.476407 1.404351 2.132191 13 H 3.216404 2.910613 4.043179 2.131497 3.057591 14 C 2.066376 2.401939 2.480123 2.412876 2.705441 15 H 2.401754 3.090626 2.535548 2.706358 2.556744 16 H 2.480316 2.535963 2.632762 3.385093 3.760789 11 12 13 14 15 11 H 0.000000 12 C 2.135947 0.000000 13 H 2.439711 1.075864 0.000000 14 C 3.371946 1.374450 2.111134 0.000000 15 H 3.753103 2.122625 3.055195 1.073681 0.000000 16 H 4.251358 2.124175 2.434717 1.075596 1.805410 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): 4.5904988 4.0325622 2.4711093 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 231.7539242360 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000003 0.000014 -0.000001 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) = -231.620553279 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.02D-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= 1.81D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.15D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.93D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012709853 -0.002371890 0.001532063 2 1 -0.000400674 -0.000059447 0.000252824 3 1 0.000019592 0.000188222 -0.000168018 4 6 -0.000069030 0.003599582 0.000367287 5 1 -0.000044673 0.000132993 -0.000016816 6 6 -0.012559133 -0.001235880 -0.002197205 7 1 0.000499026 -0.000165224 0.000499132 8 1 -0.000055439 -0.000080027 0.000005799 9 6 -0.012705704 -0.002376742 -0.001531691 10 1 0.000395282 -0.000055000 -0.000252498 11 1 -0.000011169 0.000188381 0.000168389 12 6 0.000062358 0.003597678 -0.000369389 13 1 0.000038768 0.000131142 0.000013722 14 6 0.012567503 -0.001239376 0.002202376 15 1 -0.000490451 -0.000169183 -0.000499590 16 1 0.000043892 -0.000085230 -0.000006388 ------------------------------------------------------------------- Cartesian Forces: Max 0.012709853 RMS 0.003805752 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 = 0.000006119 at pt 1 Maximum DWI gradient std dev = 0.024339581 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 = 0.31434 NET REACTION COORDINATE UP TO THIS POINT = 0.31434 # 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 -0.931586 -1.213364 -0.250218 2 1 0 -0.841602 -1.282263 -1.321282 3 1 0 -1.301805 -2.123032 0.193731 4 6 0 -1.412465 0.013729 0.278082 5 1 0 -1.805918 0.005836 1.279348 6 6 0 -1.022492 1.200241 -0.263311 7 1 0 -0.800814 1.273258 -1.310442 8 1 0 -1.302797 2.128000 0.201963 9 6 0 0.931079 -1.213740 0.250197 10 1 0 0.841023 -1.282665 1.321252 11 1 0 1.300956 -2.123537 -0.193778 12 6 0 1.412514 0.013174 -0.278030 13 1 0 1.806120 0.005117 -1.279234 14 6 0 1.022948 1.199858 0.263285 15 1 0 0.801206 1.273015 1.310388 16 1 0 1.303683 2.127487 -0.201997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077043 0.000000 3 H 1.077798 1.792747 0.000000 4 C 1.419895 2.136222 2.141287 0.000000 5 H 2.142540 3.058166 2.442289 1.075826 0.000000 6 C 2.415352 2.704598 3.366162 1.361247 2.102416 7 H 2.706375 2.555869 3.748108 2.117531 3.053457 8 H 3.392194 3.763359 4.251040 2.118481 2.432584 9 C 1.928714 2.369944 2.411591 2.645686 3.168228 10 H 2.369908 3.132763 2.563051 2.801259 2.944195 11 H 2.411606 2.563115 2.631450 3.486146 4.044378 12 C 2.645746 2.801351 3.486181 2.879195 3.575441 13 H 3.168376 2.944410 4.044484 3.575556 4.426416 14 C 3.147623 3.485444 4.055973 2.708940 3.234278 15 H 3.408833 4.019197 4.147616 2.748053 2.898931 16 H 4.019955 4.181081 5.001208 3.475041 4.045418 6 7 8 9 10 6 C 0.000000 7 H 1.072826 0.000000 8 H 1.075076 1.808297 0.000000 9 C 3.147608 3.408842 4.019920 0.000000 10 H 3.485448 4.019226 4.181077 1.077041 0.000000 11 H 4.055952 4.147601 5.001171 1.077800 1.792741 12 C 2.708985 2.748182 3.475025 1.419902 2.136235 13 H 3.234419 2.899183 4.045484 2.142539 3.058157 14 C 2.112138 2.410002 2.504855 2.415382 2.704684 15 H 2.409917 3.071680 2.527140 2.706441 2.556013 16 H 2.504923 2.527304 2.637599 3.392214 3.763440 11 12 13 14 15 11 H 0.000000 12 C 2.141279 0.000000 13 H 2.442248 1.075826 0.000000 14 C 3.366178 1.361251 2.102410 0.000000 15 H 3.748177 2.117538 3.053450 1.072821 0.000000 16 H 4.251033 2.118477 2.432557 1.075079 1.808290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5881713 4.0303518 2.4693649 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 231.7395334752 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= -0.000001 0.000011 0.000000 Rot= 1.000000 0.000001 0.000046 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623978150 A.U. after 10 cycles NFock= 10 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=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-02 9.63D-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= 1.75D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 9.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-10 7.21D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-12 4.00D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.022923951 -0.003816624 0.003346736 2 1 -0.000529910 -0.000133133 0.000224454 3 1 0.000089121 0.000250663 -0.000248703 4 6 -0.000012430 0.005632272 0.000702928 5 1 -0.000162951 0.000213983 -0.000034198 6 6 -0.022697034 -0.001867987 -0.003950017 7 1 0.000830730 -0.000257904 0.000676268 8 1 -0.000350372 -0.000019224 -0.000006413 9 6 -0.022919679 -0.003808279 -0.003346008 10 1 0.000530253 -0.000132450 -0.000223163 11 1 -0.000088959 0.000251232 0.000249940 12 6 0.000008021 0.005631243 -0.000709135 13 1 0.000159996 0.000213830 0.000032602 14 6 0.022699996 -0.001878901 0.003950871 15 1 -0.000829481 -0.000258025 -0.000672997 16 1 0.000348749 -0.000020697 0.000006838 ------------------------------------------------------------------- Cartesian Forces: Max 0.022923951 RMS 0.006830033 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 = 0.000017083 at pt 18 Maximum DWI gradient std dev = 0.017201758 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.62856 # 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 -0.908493 -1.217036 -0.246564 2 1 0 -0.846869 -1.283915 -1.320988 3 1 0 -1.300642 -2.121499 0.191394 4 6 0 -1.412402 0.019308 0.278774 5 1 0 -1.808399 0.007996 1.278951 6 6 0 -1.045427 1.198315 -0.267005 7 1 0 -0.790547 1.270637 -1.305857 8 1 0 -1.308638 2.128839 0.201837 9 6 0 0.907989 -1.217403 0.246545 10 1 0 0.846296 -1.284311 1.320963 11 1 0 1.299794 -2.122005 -0.191433 12 6 0 1.412447 0.018751 -0.278728 13 1 0 1.808573 0.007274 -1.278852 14 6 0 1.045883 1.197921 0.266982 15 1 0 0.790954 1.270392 1.305810 16 1 0 1.309514 2.128322 -0.201871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078266 0.000000 3 H 1.078722 1.787388 0.000000 4 C 1.434730 2.139499 2.145502 0.000000 5 H 2.153539 3.058309 2.444452 1.075776 0.000000 6 C 2.419316 2.704029 3.361016 1.350038 2.094986 7 H 2.706387 2.555218 3.742799 2.112720 3.051478 8 H 3.399420 3.765517 4.250358 2.113483 2.430620 9 C 1.882223 2.353956 2.387149 2.629582 3.153764 10 H 2.353923 3.137947 2.566350 2.808432 2.952833 11 H 2.387162 2.566408 2.628464 3.487452 4.044725 12 C 2.629633 2.808514 3.487483 2.879337 3.577755 13 H 3.153887 2.953018 4.044813 3.577851 4.429993 14 C 3.148863 3.501952 4.065765 2.726249 3.253757 15 H 3.388995 4.013355 4.137828 2.734006 2.889810 16 H 4.014097 4.188767 5.002854 3.476749 4.050926 6 7 8 9 10 6 C 0.000000 7 H 1.072105 0.000000 8 H 1.074694 1.810544 0.000000 9 C 3.148850 3.389000 4.014071 0.000000 10 H 3.501955 4.013377 4.188767 1.078266 0.000000 11 H 4.065747 4.137812 5.002825 1.078722 1.787383 12 C 2.726289 2.734117 3.476739 1.434736 2.139512 13 H 3.253878 2.890024 4.050985 2.153537 3.058302 14 C 2.158407 2.419005 2.532710 2.419344 2.704106 15 H 2.418933 3.053187 2.522692 2.706448 2.555347 16 H 2.532766 2.522829 2.649094 3.399438 3.765588 11 12 13 14 15 11 H 0.000000 12 C 2.145495 0.000000 13 H 2.444415 1.075776 0.000000 14 C 3.361031 1.350041 2.094979 0.000000 15 H 3.742862 2.112728 3.051474 1.072103 0.000000 16 H 4.250351 2.113479 2.430594 1.074695 1.810539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5848338 4.0263257 2.4664981 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 231.7174032438 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 0.000010 0.000000 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724465. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.628972934 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.49D-02 8.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-03 1.38D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-05 8.21D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.47D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.03D-12 4.20D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.029386471 -0.004494349 0.004765546 2 1 -0.000354459 -0.000149091 0.000300848 3 1 0.000289705 0.000272101 -0.000262356 4 6 0.000095778 0.006009214 0.001175757 5 1 -0.000314818 0.000202812 -0.000058672 6 6 -0.029243894 -0.001578787 -0.005337604 7 1 0.000920950 -0.000293327 0.000777120 8 1 -0.000880612 0.000032976 -0.000126178 9 6 -0.029383710 -0.004482349 -0.004763176 10 1 0.000355322 -0.000148520 -0.000300528 11 1 -0.000289495 0.000271977 0.000262885 12 6 -0.000099364 0.006008259 -0.001181971 13 1 0.000312568 0.000202526 0.000057428 14 6 0.029245210 -0.001592429 0.005341141 15 1 -0.000919801 -0.000293488 -0.000776520 16 1 0.000880147 0.000032477 0.000126279 ------------------------------------------------------------------- Cartesian Forces: Max 0.029386471 RMS 0.008739365 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 = 0.000017502 at pt 28 Maximum DWI gradient std dev = 0.010871843 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 0.94278 # 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 -0.885419 -1.220360 -0.242590 2 1 0 -0.848891 -1.285226 -1.319447 3 1 0 -1.297368 -2.119947 0.189495 4 6 0 -1.412250 0.023779 0.279721 5 1 0 -1.811858 0.009384 1.278368 6 6 0 -1.068549 1.197157 -0.271052 7 1 0 -0.782081 1.268325 -1.301127 8 1 0 -1.319032 2.129655 0.200223 9 6 0 0.884916 -1.220718 0.242572 10 1 0 0.848326 -1.285616 1.319425 11 1 0 1.296522 -2.120453 -0.189530 12 6 0 1.412293 0.023221 -0.279679 13 1 0 1.812013 0.008660 -1.278279 14 6 0 1.069007 1.196753 0.271032 15 1 0 0.782497 1.268079 1.301083 16 1 0 1.319906 2.129134 -0.200256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079427 0.000000 3 H 1.079655 1.781795 0.000000 4 C 1.448531 2.142009 2.148697 0.000000 5 H 2.164226 3.058098 2.446303 1.075728 0.000000 6 C 2.424611 2.703628 3.356731 1.341007 2.089023 7 H 2.706425 2.554491 3.737360 2.108338 3.049454 8 H 3.406862 3.767206 4.249671 2.109437 2.429161 9 C 1.835611 2.334556 2.360889 2.612877 3.139843 10 H 2.334528 3.137545 2.564538 2.811709 2.958934 11 H 2.360900 2.564588 2.621436 3.486456 4.043879 12 C 2.612921 2.811780 3.486483 2.879405 3.580902 13 H 3.139950 2.959096 4.043956 3.580987 4.434963 14 C 3.150559 3.516841 4.075154 2.744555 3.274745 15 H 3.370044 4.005991 4.127976 2.721834 2.883662 16 H 4.010531 4.196918 5.005668 3.482467 4.060495 6 7 8 9 10 6 C 0.000000 7 H 1.071533 0.000000 8 H 1.074428 1.812252 0.000000 9 C 3.150549 3.370048 4.010509 0.000000 10 H 3.516845 4.006013 4.196920 1.079427 0.000000 11 H 4.075138 4.127960 5.005642 1.079655 1.781791 12 C 2.744591 2.721933 3.482457 1.448536 2.142020 13 H 3.274855 2.883852 4.060546 2.164225 3.058090 14 C 2.205221 2.429677 2.564771 2.424637 2.703699 15 H 2.429611 3.036347 2.524011 2.706481 2.554609 16 H 2.564822 2.524135 2.669153 3.406878 3.767272 11 12 13 14 15 11 H 0.000000 12 C 2.148691 0.000000 13 H 2.446269 1.075728 0.000000 14 C 3.356745 1.341009 2.089017 0.000000 15 H 3.737418 2.108346 3.049451 1.071531 0.000000 16 H 4.249665 2.109433 2.429138 1.074429 1.812248 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): 4.5806382 4.0201534 2.4624958 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 231.6846609947 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 0.000005 0.000000 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.634839696 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-02 8.14D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-05 8.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.46D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.23D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-12 4.33D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.032035926 -0.004345577 0.005684131 2 1 -0.000001237 -0.000124531 0.000400127 3 1 0.000573424 0.000261739 -0.000219803 4 6 0.000273219 0.005136372 0.001600477 5 1 -0.000462824 0.000112055 -0.000087222 6 6 -0.032432099 -0.000847404 -0.006270509 7 1 0.000772470 -0.000259218 0.000795900 8 1 -0.001563328 0.000067987 -0.000310735 9 6 -0.032033642 -0.004332447 -0.005681736 10 1 0.000002180 -0.000123938 -0.000399855 11 1 -0.000573335 0.000261765 0.000220165 12 6 -0.000276498 0.005135646 -0.001606122 13 1 0.000460930 0.000111711 0.000086185 14 6 0.032433352 -0.000862039 0.006273546 15 1 -0.000771667 -0.000259426 -0.000795499 16 1 0.001563128 0.000067303 0.000310949 ------------------------------------------------------------------- Cartesian Forces: Max 0.032433352 RMS 0.009580843 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 = 0.000014759 at pt 33 Maximum DWI gradient std dev = 0.007876177 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 = 0.31420 NET REACTION COORDINATE UP TO THIS POINT = 1.25698 # 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 -0.862695 -1.223198 -0.238361 2 1 0 -0.847606 -1.286132 -1.316878 3 1 0 -1.291749 -2.118507 0.188121 4 6 0 -1.411974 0.027124 0.280887 5 1 0 -1.816299 0.009753 1.277551 6 6 0 -1.091918 1.196657 -0.275436 7 1 0 -0.776005 1.266596 -1.296495 8 1 0 -1.334909 2.130400 0.196928 9 6 0 0.862194 -1.223546 0.238345 10 1 0 0.847049 -1.286517 1.316859 11 1 0 1.290903 -2.119013 -0.188154 12 6 0 1.412015 0.026566 -0.280850 13 1 0 1.816439 0.009026 -1.277470 14 6 0 1.092377 1.196242 0.275418 15 1 0 0.776427 1.266347 1.296453 16 1 0 1.335782 2.129872 -0.196959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080457 0.000000 3 H 1.080534 1.776270 0.000000 4 C 1.461037 2.143829 2.150998 0.000000 5 H 2.174285 3.057572 2.447755 1.075695 0.000000 6 C 2.430970 2.703429 3.353376 1.334068 2.084523 7 H 2.706702 2.553813 3.732158 2.104491 3.047553 8 H 3.414540 3.768522 4.249136 2.106362 2.428297 9 C 1.789550 2.312152 2.333013 2.595732 3.126547 10 H 2.312129 3.131840 2.557482 2.811063 2.962310 11 H 2.333022 2.557524 2.609919 3.483023 4.041614 12 C 2.595769 2.811123 3.483047 2.879316 3.584816 13 H 3.126641 2.962452 4.041682 3.584893 4.441274 14 C 3.152771 3.530031 4.084023 2.763809 3.297335 15 H 3.352642 3.997765 4.118616 2.712222 2.881252 16 H 4.009749 4.206005 5.010083 3.492857 4.074886 6 7 8 9 10 6 C 0.000000 7 H 1.071100 0.000000 8 H 1.074266 1.813517 0.000000 9 C 3.152762 3.352646 4.009730 0.000000 10 H 3.530036 3.997788 4.206009 1.080457 0.000000 11 H 4.084008 4.118601 5.010059 1.080534 1.776266 12 C 2.763842 2.712312 3.492847 1.461043 2.143839 13 H 3.297436 2.881425 4.074932 2.174285 3.057563 14 C 2.252684 2.442685 2.602024 2.430994 2.703494 15 H 2.442623 3.022156 2.532446 2.706754 2.553923 16 H 2.602072 2.532562 2.699581 3.414555 3.768583 11 12 13 14 15 11 H 0.000000 12 C 2.150993 0.000000 13 H 2.447723 1.075695 0.000000 14 C 3.353391 1.334071 2.084517 0.000000 15 H 3.732212 2.104498 3.047550 1.071098 0.000000 16 H 4.249131 2.106358 2.428276 1.074267 1.813514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5760613 4.0111121 2.4572856 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 231.6391340827 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.640991030 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700917. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.35D-02 7.38D-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= 1.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 8.96D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-07 5.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.81D-12 3.92D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.031431261 -0.003594753 0.006009681 2 1 0.000372494 -0.000075562 0.000466484 3 1 0.000842982 0.000223761 -0.000151403 4 6 0.000477869 0.003717956 0.001859885 5 1 -0.000581009 -0.000025502 -0.000119747 6 6 -0.033099541 -0.000149676 -0.006699669 7 1 0.000469723 -0.000167133 0.000741201 8 1 -0.002273774 0.000072482 -0.000510809 9 6 -0.031429152 -0.003581880 -0.006007348 10 1 -0.000371580 -0.000074915 -0.000466250 11 1 -0.000842919 0.000223934 0.000151666 12 6 -0.000481094 0.003717432 -0.001864976 13 1 0.000579374 -0.000025883 0.000118867 14 6 0.033100790 -0.000164378 0.006702228 15 1 -0.000469089 -0.000167432 -0.000740902 16 1 0.002273665 0.000071548 0.000511091 ------------------------------------------------------------------- Cartesian Forces: Max 0.033100790 RMS 0.009580002 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= -0.0033108367 Current lowest Hessian eigenvalue = 0.0004411154 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011622 at pt 45 Maximum DWI gradient std dev = 0.006450251 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 1.57116 # 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 -0.840804 -1.225430 -0.234026 2 1 0 -0.843382 -1.286557 -1.313613 3 1 0 -1.283972 -2.117266 0.187246 4 6 0 -1.411565 0.029429 0.282215 5 1 0 -1.821701 0.008907 1.276429 6 6 0 -1.115685 1.196619 -0.280107 7 1 0 -0.772776 1.265720 -1.292156 8 1 0 -1.357023 2.130909 0.191861 9 6 0 0.840304 -1.225769 0.234012 10 1 0 0.842833 -1.286937 1.313597 11 1 0 1.283126 -2.117770 -0.187277 12 6 0 1.411603 0.028871 -0.282181 13 1 0 1.821828 0.008176 -1.276355 14 6 0 1.116144 1.196194 0.280090 15 1 0 0.773203 1.265469 1.292115 16 1 0 1.357895 2.130371 -0.191890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081319 0.000000 3 H 1.081314 1.771094 0.000000 4 C 1.472054 2.145068 2.152580 0.000000 5 H 2.183397 3.056739 2.448691 1.075684 0.000000 6 C 2.438033 2.703414 3.350907 1.328941 2.081328 7 H 2.707415 2.553344 3.727539 2.101216 3.045891 8 H 3.422407 3.769529 4.248805 2.104128 2.427984 9 C 1.745045 2.287714 2.304236 2.578519 3.114054 10 H 2.287696 3.121787 2.545862 2.806934 2.963163 11 H 2.304243 2.545896 2.594275 3.477391 4.037963 12 C 2.578551 2.806985 3.477412 2.879031 3.589418 13 H 3.114136 2.963287 4.038023 3.589488 4.448822 14 C 3.155665 3.541706 4.092456 2.784000 3.321637 15 H 3.337470 3.989487 4.110427 2.705717 2.883180 16 H 4.012163 4.216548 5.016536 3.508367 4.094680 6 7 8 9 10 6 C 0.000000 7 H 1.070796 0.000000 8 H 1.074195 1.814443 0.000000 9 C 3.155657 3.337474 4.012145 0.000000 10 H 3.541713 3.989511 4.216553 1.081319 0.000000 11 H 4.092442 4.110413 5.016513 1.081315 1.771091 12 C 2.784030 2.705801 3.508357 1.472060 2.145077 13 H 3.321730 2.883338 4.094722 2.183397 3.056731 14 C 2.301060 2.458620 2.645379 2.438056 2.703474 15 H 2.458561 3.011396 2.549001 2.707462 2.553446 16 H 2.645424 2.549110 2.741905 3.422422 3.769585 11 12 13 14 15 11 H 0.000000 12 C 2.152575 0.000000 13 H 2.448661 1.075684 0.000000 14 C 3.350921 1.328943 2.081321 0.000000 15 H 3.727590 2.101223 3.045889 1.070795 0.000000 16 H 4.248802 2.104125 2.427964 1.074196 1.814440 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): 4.5717593 3.9980213 2.4506777 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 231.5761063925 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.646997440 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-02 6.68D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.73D-05 9.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 5.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.11D-10 5.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-12 2.92D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.028297085 -0.002526136 0.005711038 2 1 0.000644138 -0.000013889 0.000472423 3 1 0.001007582 0.000173850 -0.000089419 4 6 0.000615650 0.002292764 0.001915232 5 1 -0.000657281 -0.000173626 -0.000154148 6 6 -0.032116806 0.000256765 -0.006663207 7 1 0.000105487 -0.000041317 0.000639876 8 1 -0.002897324 0.000033565 -0.000684032 9 6 -0.028294994 -0.002514554 -0.005708831 10 1 -0.000643305 -0.000013211 -0.000472226 11 1 -0.001007517 0.000174126 0.000089626 12 6 -0.000618835 0.002292416 -0.001919774 13 1 0.000655848 -0.000174017 0.000153395 14 6 0.032117991 0.000242585 0.006665325 15 1 -0.000104943 -0.000041717 -0.000639624 16 1 0.002897225 0.000032397 0.000684345 ------------------------------------------------------------------- Cartesian Forces: Max 0.032117991 RMS 0.008982387 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 = 0.000008709 at pt 33 Maximum DWI gradient std dev = 0.005512781 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 = 0.31415 NET REACTION COORDINATE UP TO THIS POINT = 1.88531 # 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 -0.820394 -1.226963 -0.229824 2 1 0 -0.836979 -1.286396 -1.310067 3 1 0 -1.274671 -2.116232 0.186706 4 6 0 -1.411084 0.030834 0.283632 5 1 0 -1.828048 0.006718 1.274931 6 6 0 -1.140106 1.196816 -0.285007 7 1 0 -0.772759 1.265937 -1.288242 8 1 0 -1.385965 2.130893 0.185039 9 6 0 0.819896 -1.227294 0.229811 10 1 0 0.836436 -1.286770 1.310052 11 1 0 1.273825 -2.116733 -0.186735 12 6 0 1.411120 0.030275 -0.283601 13 1 0 1.828162 0.005984 -1.274863 14 6 0 1.140566 1.196380 0.284992 15 1 0 0.773190 1.265682 1.288203 16 1 0 1.386836 2.130344 -0.185065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082004 0.000000 3 H 1.081972 1.766502 0.000000 4 C 1.481419 2.145825 2.153577 0.000000 5 H 2.191260 3.055581 2.448954 1.075693 0.000000 6 C 2.445397 2.703512 3.349166 1.325253 2.079184 7 H 2.708703 2.553234 3.723769 2.098506 3.044524 8 H 3.430332 3.770224 4.248583 2.102522 2.428049 9 C 1.703472 2.262730 2.275803 2.561846 3.102687 10 H 2.262716 3.108913 2.531144 2.800173 2.962063 11 H 2.275808 2.531171 2.575712 3.470162 4.033253 12 C 2.561874 2.800215 3.470181 2.878644 3.594689 13 H 3.102759 2.962171 4.033306 3.594752 4.457502 14 C 3.159587 3.552333 4.100784 2.805249 3.347827 15 H 3.325237 3.982054 4.104190 2.702790 2.889915 16 H 4.018131 4.229076 5.025459 3.529302 4.120297 6 7 8 9 10 6 C 0.000000 7 H 1.070608 0.000000 8 H 1.074192 1.815138 0.000000 9 C 3.159582 3.325242 4.018114 0.000000 10 H 3.552342 3.982079 4.229082 1.082004 0.000000 11 H 4.100772 4.104179 5.025438 1.081972 1.766500 12 C 2.805276 2.702867 3.529292 1.481424 2.145833 13 H 3.347912 2.890061 4.120335 2.191259 3.055572 14 C 2.350822 2.478047 2.695675 2.445418 2.703567 15 H 2.477991 3.004668 2.574395 2.708746 2.553329 16 H 2.695718 2.574499 2.797391 3.430346 3.770276 11 12 13 14 15 11 H 0.000000 12 C 2.153573 0.000000 13 H 2.448926 1.075693 0.000000 14 C 3.349180 1.325254 2.079178 0.000000 15 H 3.723817 2.098512 3.044522 1.070607 0.000000 16 H 4.248580 2.102519 2.428031 1.074193 1.815136 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): 4.5684487 3.9791343 2.4422900 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 231.4841362311 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 -0.000033 0.000000 Rot= 1.000000 0.000000 0.000175 0.000000 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724477. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.652570489 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700904. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-02 6.07D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.48D-03 1.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.75D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 4.09D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-12 2.70D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 0.023386915 -0.001386689 0.004847426 2 1 0.000754987 0.000053125 0.000416262 3 1 0.001017373 0.000128885 -0.000056110 4 6 0.000570758 0.001136880 0.001786132 5 1 -0.000689785 -0.000302601 -0.000184919 6 6 -0.030155168 0.000334750 -0.006254089 7 1 -0.000250924 0.000091229 0.000518390 8 1 -0.003349579 -0.000052976 -0.000803137 9 6 -0.023384803 -0.001377101 -0.004845405 10 1 -0.000754261 0.000053783 -0.000416097 11 1 -0.001017296 0.000129196 0.000056287 12 6 -0.000573795 0.001136636 -0.001790117 13 1 0.000688526 -0.000302973 0.000184273 14 6 0.030156191 0.000321441 0.006255818 15 1 0.000251419 0.000090735 -0.000518164 16 1 0.003349442 -0.000054319 0.000803451 ------------------------------------------------------------------- Cartesian Forces: Max 0.030156191 RMS 0.008011238 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 = 0.000006365 at pt 33 Maximum DWI gradient std dev = 0.005024321 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 2.19941 # 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 -0.802301 -1.227728 -0.226069 2 1 0 -0.829443 -1.285498 -1.306704 3 1 0 -1.264883 -2.115336 0.186209 4 6 0 -1.410704 0.031491 0.285058 5 1 0 -1.835316 0.003140 1.273018 6 6 0 -1.165490 1.197028 -0.290072 7 1 0 -0.776295 1.267431 -1.284851 8 1 0 -1.422074 2.129963 0.176598 9 6 0 0.801804 -1.228051 0.226058 10 1 0 0.828907 -1.285865 1.306692 11 1 0 1.264038 -2.115834 -0.186236 12 6 0 1.410738 0.030933 -0.285031 13 1 0 1.835418 0.002402 -1.272956 14 6 0 1.165951 1.196581 0.290058 15 1 0 0.776732 1.267171 1.284813 16 1 0 1.422943 2.129399 -0.176620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082518 0.000000 3 H 1.082499 1.762677 0.000000 4 C 1.488973 2.146167 2.154043 0.000000 5 H 2.197594 3.054068 2.448364 1.075715 0.000000 6 C 2.452640 2.703591 3.347906 1.322641 2.077808 7 H 2.710630 2.553576 3.721001 2.096339 3.043460 8 H 3.438073 3.770512 4.248218 2.101303 2.428226 9 C 1.666605 2.239113 2.249458 2.546590 3.092953 10 H 2.239101 3.095151 2.515445 2.791957 2.959857 11 H 2.249461 2.515466 2.556200 3.462278 4.028085 12 C 2.546614 2.791991 3.462295 2.878461 3.600716 13 H 3.093016 2.959950 4.028132 3.600773 4.467245 14 C 3.165071 3.562577 4.109566 2.827828 3.376109 15 H 3.316720 3.976415 4.100790 2.703940 2.901846 16 H 4.027959 4.244037 5.037244 3.555829 4.151949 6 7 8 9 10 6 C 0.000000 7 H 1.070521 0.000000 8 H 1.074236 1.815715 0.000000 9 C 3.165066 3.316727 4.027944 0.000000 10 H 3.562588 3.976442 4.244044 1.082519 0.000000 11 H 4.109555 4.100780 5.037225 1.082499 1.762674 12 C 2.827853 2.704012 3.555819 1.488977 2.146174 13 H 3.376188 2.901980 4.151985 2.197593 3.054059 14 C 2.402533 2.501535 2.753533 2.452660 2.703642 15 H 2.501482 3.002510 2.609080 2.710669 2.553663 16 H 2.753575 2.609179 2.866860 3.438086 3.770560 11 12 13 14 15 11 H 0.000000 12 C 2.154040 0.000000 13 H 2.448337 1.075715 0.000000 14 C 3.347920 1.322643 2.077803 0.000000 15 H 3.721045 2.096344 3.043459 1.070519 0.000000 16 H 4.248216 2.101300 2.428211 1.074236 1.815713 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): 4.5668161 3.9522139 2.4315355 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 231.3424078140 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 0.000193 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) = -231.657545210 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700946. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-02 5.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.45D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 9.94D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.06D-10 4.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.70D-12 2.77D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 0.017560169 -0.000364500 0.003592651 2 1 0.000710335 0.000119843 0.000314363 3 1 0.000876496 0.000098392 -0.000059280 4 6 0.000247096 0.000336609 0.001521848 5 1 -0.000683284 -0.000392857 -0.000204681 6 6 -0.027670190 0.000177959 -0.005582575 7 1 -0.000557790 0.000206541 0.000395275 8 1 -0.003578164 -0.000178630 -0.000855935 9 6 -0.017558077 -0.000357253 -0.003590871 10 1 -0.000709725 0.000120433 -0.000314225 11 1 -0.000876408 0.000098672 0.000059445 12 6 -0.000249839 0.000336355 -0.001525267 13 1 0.000682186 -0.000393190 0.000204123 14 6 0.027670981 0.000165715 0.005583968 15 1 0.000558253 0.000205971 -0.000395065 16 1 0.003577960 -0.000180059 0.000856224 ------------------------------------------------------------------- Cartesian Forces: Max 0.027670981 RMS 0.006882504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004335 at pt 33 Maximum DWI gradient std dev = 0.004925881 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 2.51342 # 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 -0.787428 -1.227695 -0.223112 2 1 0 -0.821947 -1.283684 -1.303993 3 1 0 -1.255896 -2.114463 0.185362 4 6 0 -1.410748 0.031556 0.286405 5 1 0 -1.843439 -0.001749 1.270727 6 6 0 -1.192020 1.197070 -0.295196 7 1 0 -0.783702 1.270275 -1.282071 8 1 0 -1.465035 2.127702 0.166874 9 6 0 0.786933 -1.228012 0.223103 10 1 0 0.821419 -1.284045 1.303983 11 1 0 1.255051 -2.114958 -0.185387 12 6 0 1.410779 0.030997 -0.286381 13 1 0 1.843529 -0.002491 -1.270671 14 6 0 1.192481 1.196611 0.295184 15 1 0 0.784145 1.270008 1.282036 16 1 0 1.465902 2.127121 -0.166893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082880 0.000000 3 H 1.082900 1.759739 0.000000 4 C 1.494607 2.146139 2.153971 0.000000 5 H 2.202194 3.052211 2.446791 1.075742 0.000000 6 C 2.459345 2.703473 3.346830 1.320805 2.076928 7 H 2.713165 2.554340 3.719245 2.094691 3.042674 8 H 3.445276 3.770221 4.247358 2.100253 2.428218 9 C 1.636374 2.218923 2.227189 2.533836 3.085466 10 H 2.218914 3.082562 2.501228 2.783674 2.957509 11 H 2.227191 2.501244 2.538170 3.454938 4.023253 12 C 2.533855 2.783701 3.454952 2.879079 3.607713 13 H 3.085521 2.957589 4.023294 3.607764 4.477995 14 C 3.172685 3.573116 4.119445 2.852057 3.406547 15 H 3.312677 3.973465 4.101110 2.709722 2.919193 16 H 4.041713 4.261554 5.052059 3.587755 4.189341 6 7 8 9 10 6 C 0.000000 7 H 1.070516 0.000000 8 H 1.074301 1.816270 0.000000 9 C 3.172682 3.312685 4.041700 0.000000 10 H 3.573128 3.973492 4.261562 1.082881 0.000000 11 H 4.119435 4.101102 5.052042 1.082900 1.759738 12 C 2.852081 2.709789 3.587745 1.494611 2.146145 13 H 3.406619 2.919316 4.189374 2.202194 3.052201 14 C 2.456500 2.529518 2.818827 2.459363 2.703520 15 H 2.529468 3.005460 2.652930 2.713200 2.554419 16 H 2.818866 2.653022 2.949880 3.445289 3.770264 11 12 13 14 15 11 H 0.000000 12 C 2.153968 0.000000 13 H 2.446766 1.075742 0.000000 14 C 3.346843 1.320806 2.076924 0.000000 15 H 3.719285 2.094695 3.042673 1.070515 0.000000 16 H 4.247356 2.100250 2.428204 1.074301 1.816268 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5674262 3.9151401 2.4177838 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 231.1239878839 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.661875776 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 5.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-03 9.16D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 4.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.14D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.63D-12 2.97D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.28D-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 0.011859260 0.000417105 0.002233069 2 1 0.000566120 0.000179714 0.000195531 3 1 0.000643039 0.000082470 -0.000092366 4 6 -0.000377028 -0.000129754 0.001183215 5 1 -0.000647444 -0.000436102 -0.000207277 6 6 -0.024970723 -0.000075883 -0.004760150 7 1 -0.000793173 0.000286534 0.000281506 8 1 -0.003565969 -0.000320017 -0.000842743 9 6 -0.011857270 0.000422082 -0.002231563 10 1 -0.000565624 0.000180209 -0.000195416 11 1 -0.000642944 0.000082674 0.000092528 12 6 0.000374696 -0.000130151 -0.001186074 13 1 0.000646503 -0.000436385 0.000206798 14 6 0.024971260 -0.000086975 0.004761260 15 1 0.000793606 0.000285912 -0.000281306 16 1 0.003565690 -0.000321434 0.000842987 ------------------------------------------------------------------- Cartesian Forces: Max 0.024971260 RMS 0.005807147 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 = 0.000002421 at pt 33 Maximum DWI gradient std dev = 0.005024398 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 = 0.31389 NET REACTION COORDINATE UP TO THIS POINT = 2.82731 # 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 -0.776326 -1.226909 -0.221199 2 1 0 -0.815455 -1.280833 -1.302270 3 1 0 -1.248797 -2.113518 0.183774 4 6 0 -1.411652 0.031187 0.287575 5 1 0 -1.852248 -0.007689 1.268206 6 6 0 -1.219555 1.196822 -0.300212 7 1 0 -0.795082 1.274333 -1.279984 8 1 0 -1.513342 2.123842 0.156478 9 6 0 0.775833 -1.227222 0.221191 10 1 0 0.814932 -1.281187 1.302261 11 1 0 1.247954 -2.114011 -0.183797 12 6 0 1.411680 0.030627 -0.287554 13 1 0 1.852326 -0.008434 -1.268156 14 6 0 1.220016 1.196352 0.300201 15 1 0 0.795530 1.274057 1.279951 16 1 0 1.514205 2.123242 -0.156494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083122 0.000000 3 H 1.083194 1.757691 0.000000 4 C 1.498432 2.145799 2.153383 0.000000 5 H 2.205093 3.050112 2.444312 1.075766 0.000000 6 C 2.465192 2.702997 3.345662 1.319508 2.076315 7 H 2.716172 2.555344 3.718331 2.093517 3.042113 8 H 3.451575 3.769191 4.245698 2.099222 2.427802 9 C 1.613972 2.203634 2.210441 2.524498 3.080636 10 H 2.203628 3.072742 2.490536 2.776615 2.955810 11 H 2.210443 2.490547 2.523664 3.449286 4.019473 12 C 2.524514 2.776636 3.449297 2.881316 3.615949 13 H 3.080683 2.955878 4.019508 3.615995 4.489655 14 C 3.182677 3.584340 4.130839 2.878098 3.438831 15 H 3.313460 3.973738 4.105672 2.720513 2.941724 16 H 4.058846 4.281102 5.069527 3.624159 4.231270 6 7 8 9 10 6 C 0.000000 7 H 1.070579 0.000000 8 H 1.074357 1.816862 0.000000 9 C 3.182676 3.313469 4.058835 0.000000 10 H 3.584353 3.973766 4.281110 1.083122 0.000000 11 H 4.130832 4.105666 5.069511 1.083194 1.757690 12 C 2.878119 2.720574 3.624151 1.498435 2.145805 13 H 3.438896 2.941836 4.231301 2.205092 3.050103 14 C 2.512370 2.561969 2.890007 2.465208 2.703038 15 H 2.561922 3.013854 2.704666 2.716203 2.555416 16 H 2.890043 2.704752 3.043681 3.451586 3.769229 11 12 13 14 15 11 H 0.000000 12 C 2.153380 0.000000 13 H 2.444289 1.075766 0.000000 14 C 3.345674 1.319509 2.076311 0.000000 15 H 3.718367 2.093521 3.042112 1.070578 0.000000 16 H 4.245697 2.099220 2.427789 1.074357 1.816860 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5705794 3.8672040 2.4007491 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 230.8093590324 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.665617134 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700882. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-03 8.76D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 4.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.21D-10 4.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-12 3.13D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-14 1.26D-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 0.007276438 0.000920470 0.001074009 2 1 0.000401446 0.000225592 0.000091245 3 1 0.000406176 0.000074771 -0.000138626 4 6 -0.001197327 -0.000349213 0.000834051 5 1 -0.000595458 -0.000437169 -0.000191695 6 6 -0.022281702 -0.000311692 -0.003899493 7 1 -0.000948257 0.000322833 0.000184339 8 1 -0.003344692 -0.000441048 -0.000774077 9 6 -0.007274629 0.000923631 -0.001072783 10 1 -0.000401050 0.000225991 -0.000091150 11 1 -0.000406081 0.000074893 0.000138788 12 6 0.001195453 -0.000349853 -0.000836382 13 1 0.000594667 -0.000437403 0.000191285 14 6 0.022282013 -0.000321623 0.003900372 15 1 0.000948654 0.000322185 -0.000184151 16 1 0.003344349 -0.000442363 0.000774266 ------------------------------------------------------------------- Cartesian Forces: Max 0.022282013 RMS 0.004928606 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 = 0.000000845 at pt 33 Maximum DWI gradient std dev = 0.005248951 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 3.14119 # 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 -0.768710 -1.225486 -0.220330 2 1 0 -0.810293 -1.276955 -1.301591 3 1 0 -1.243891 -2.112480 0.181205 4 6 0 -1.413802 0.030526 0.288494 5 1 0 -1.861513 -0.014313 1.265667 6 6 0 -1.247692 1.196251 -0.304928 7 1 0 -0.810140 1.279243 -1.278609 8 1 0 -1.564517 2.118433 0.146168 9 6 0 0.768220 -1.225796 0.220324 10 1 0 0.809776 -1.277304 1.301584 11 1 0 1.243049 -2.112971 -0.181226 12 6 0 1.413828 0.029966 -0.288475 13 1 0 1.861579 -0.015062 -1.265621 14 6 0 1.248154 1.195768 0.304918 15 1 0 0.810594 1.278957 1.278577 16 1 0 1.565375 2.117812 -0.146181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.083413 1.756358 0.000000 4 C 1.500871 2.145250 2.152407 0.000000 5 H 2.206660 3.047973 2.441274 1.075789 0.000000 6 C 2.470100 2.702111 3.344255 1.318581 2.075815 7 H 2.719437 2.556301 3.717926 2.092728 3.041711 8 H 3.456794 3.767428 4.243189 2.098172 2.426950 9 C 1.598853 2.193296 2.199166 2.518772 3.078300 10 H 2.193291 3.066128 2.484012 2.771474 2.955034 11 H 2.199166 2.484020 2.513210 3.445878 4.016985 12 C 2.518785 2.771490 3.445887 2.885894 3.625628 13 H 3.078341 2.955092 4.017015 3.625668 4.502093 14 C 3.194699 3.596169 4.143681 2.905867 3.472371 15 H 3.318609 3.977088 4.114241 2.736198 2.968648 16 H 4.078124 4.301536 5.088666 3.663495 4.275843 6 7 8 9 10 6 C 0.000000 7 H 1.070698 0.000000 8 H 1.074376 1.817502 0.000000 9 C 3.194699 3.318620 4.078115 0.000000 10 H 3.596183 3.977116 4.301544 1.083283 0.000000 11 H 4.143675 4.114237 5.088653 1.083413 1.756357 12 C 2.905887 2.736255 3.663488 1.500874 2.145255 13 H 3.472431 2.968750 4.275872 2.206659 3.047964 14 C 2.569272 2.598287 2.964393 2.470114 2.702148 15 H 2.598244 3.027537 2.761924 2.719464 2.556365 16 H 2.964425 2.762003 3.143515 3.456804 3.767461 11 12 13 14 15 11 H 0.000000 12 C 2.152404 0.000000 13 H 2.441253 1.075789 0.000000 14 C 3.344266 1.318582 2.075812 0.000000 15 H 3.717959 2.092732 3.041710 1.070697 0.000000 16 H 4.243188 2.098170 2.426939 1.074376 1.817500 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5762358 3.8099406 2.3807812 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 230.4012202428 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.668869102 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-03 8.65D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 5.01D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.24D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.23D-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 0.004241413 0.001200267 0.000271602 2 1 0.000275820 0.000253977 0.000019037 3 1 0.000234230 0.000068388 -0.000181266 4 6 -0.002011397 -0.000435071 0.000526572 5 1 -0.000539183 -0.000412291 -0.000164086 6 6 -0.019751624 -0.000480205 -0.003098199 7 1 -0.001027041 0.000320535 0.000109203 8 1 -0.002993586 -0.000510910 -0.000668608 9 6 -0.004239818 0.001202223 -0.000270630 10 1 -0.000275506 0.000254298 -0.000018959 11 1 -0.000234141 0.000068450 0.000181423 12 6 0.002009945 -0.000435978 -0.000528439 13 1 0.000538526 -0.000412484 0.000163740 14 6 0.019751756 -0.000489017 0.003098895 15 1 0.001027396 0.000319886 -0.000109028 16 1 0.002993211 -0.000512068 0.000668743 ------------------------------------------------------------------- Cartesian Forces: Max 0.019751756 RMS 0.004259962 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 = 0.005696928 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 3.45519 # 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 -0.763632 -1.223541 -0.220316 2 1 0 -0.806132 -1.272156 -1.301790 3 1 0 -1.240649 -2.111398 0.177595 4 6 0 -1.417363 0.029663 0.289136 5 1 0 -1.871044 -0.021342 1.263279 6 6 0 -1.276064 1.195383 -0.309214 7 1 0 -0.828301 1.284578 -1.277871 8 1 0 -1.616244 2.111789 0.136561 9 6 0 0.763145 -1.223848 0.220311 10 1 0 0.805620 -1.272499 1.301784 11 1 0 1.239809 -2.111888 -0.177613 12 6 0 1.417388 0.029100 -0.289121 13 1 0 1.871099 -0.022095 -1.263239 14 6 0 1.276526 1.194887 0.309205 15 1 0 0.828761 1.284281 1.277842 16 1 0 1.617096 2.111147 -0.136572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083400 0.000000 3 H 1.083591 1.755481 0.000000 4 C 1.502473 2.144617 2.151234 0.000000 5 H 2.207419 3.046005 2.438122 1.075816 0.000000 6 C 2.474203 2.700887 3.342609 1.317912 2.075368 7 H 2.722731 2.556941 3.717669 2.092204 3.041411 8 H 3.461030 3.765131 4.240054 2.097160 2.425832 9 C 1.589088 2.186722 2.191976 2.516076 3.077783 10 H 2.186719 3.062082 2.480881 2.768165 2.954896 11 H 2.191977 2.480887 2.505763 3.444512 4.015465 12 C 2.516087 2.768177 3.444520 2.893129 3.636794 13 H 3.077819 2.954945 4.015491 3.636830 4.515188 14 C 3.208026 3.608195 4.157525 2.935165 3.506660 15 H 3.327066 3.982806 4.125971 2.756208 2.998969 16 H 4.098173 4.321632 5.108355 3.704288 4.321367 6 7 8 9 10 6 C 0.000000 7 H 1.070861 0.000000 8 H 1.074354 1.818172 0.000000 9 C 3.208028 3.327078 4.098167 0.000000 10 H 3.608208 3.982834 4.321640 1.083400 0.000000 11 H 4.157521 4.125970 5.108345 1.083591 1.755480 12 C 2.935183 2.756260 3.704283 1.502476 2.144621 13 H 3.506715 2.999061 4.321395 2.207418 3.045997 14 C 2.626434 2.637641 3.039512 2.474215 2.700919 15 H 2.637601 3.045903 2.822294 2.722753 2.556997 16 H 3.039540 2.822366 3.244856 3.461039 3.765159 11 12 13 14 15 11 H 0.000000 12 C 2.151232 0.000000 13 H 2.438103 1.075816 0.000000 14 C 3.342619 1.317913 2.075365 0.000000 15 H 3.717697 2.092207 3.041410 1.070861 0.000000 16 H 4.240054 2.097158 2.425823 1.074354 1.818171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5841780 3.7462069 2.3586566 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 229.9218544427 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.671719738 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0013 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700776. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 8.86D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 9.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 5.09D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.27D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 3.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-14 1.21D-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 0.002513002 0.001348569 -0.000213924 2 1 0.000204232 0.000267732 -0.000023597 3 1 0.000139863 0.000060727 -0.000212917 4 6 -0.002640544 -0.000472909 0.000285294 5 1 -0.000483812 -0.000378965 -0.000133646 6 6 -0.017444433 -0.000588571 -0.002408868 7 1 -0.001044860 0.000294265 0.000057193 8 1 -0.002600299 -0.000526293 -0.000548712 9 6 -0.002511610 0.001349823 0.000214684 10 1 -0.000203979 0.000267997 0.000023658 11 1 -0.000139785 0.000060757 0.000213062 12 6 0.002639427 -0.000474030 -0.000286773 13 1 0.000483270 -0.000379126 0.000133360 14 6 0.017444435 -0.000596338 0.002409419 15 1 0.001045169 0.000293640 -0.000057035 16 1 0.002599926 -0.000527278 0.000548801 ------------------------------------------------------------------- Cartesian Forces: Max 0.017444435 RMS 0.003736172 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 = 0.006134008 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 = 0.31414 NET REACTION COORDINATE UP TO THIS POINT = 3.76933 # 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 -0.760098 -1.221133 -0.220957 2 1 0 -0.802392 -1.266522 -1.302672 3 1 0 -1.238289 -2.110332 0.172952 4 6 0 -1.422272 0.028621 0.289518 5 1 0 -1.880697 -0.028675 1.261124 6 6 0 -1.304470 1.194253 -0.313014 7 1 0 -0.848968 1.290016 -1.277646 8 1 0 -1.667093 2.104269 0.128013 9 6 0 0.759612 -1.221438 0.220953 10 1 0 0.801885 -1.266860 1.302667 11 1 0 1.237450 -2.110822 -0.172967 12 6 0 1.422295 0.028056 -0.289504 13 1 0 1.880741 -0.029430 -1.261089 14 6 0 1.304932 1.193745 0.313006 15 1 0 0.849434 1.289707 1.277619 16 1 0 1.667939 2.103607 -0.128022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083492 0.000000 3 H 1.083746 1.754847 0.000000 4 C 1.503644 2.143994 2.150013 0.000000 5 H 2.207773 3.044348 2.435180 1.075851 0.000000 6 C 2.477682 2.699429 3.340782 1.317430 2.074970 7 H 2.725869 2.557084 3.717280 2.091840 3.041177 8 H 3.464494 3.762551 4.236597 2.096267 2.424668 9 C 1.582657 2.182504 2.187247 2.515545 3.078291 10 H 2.182501 3.059656 2.479922 2.766156 2.954840 11 H 2.187247 2.479926 2.499789 3.444595 4.014324 12 C 2.515554 2.766165 3.444601 2.902900 3.649304 13 H 3.078321 2.954882 4.014346 3.649335 4.528794 14 C 3.221972 3.619964 4.171872 2.965756 3.541393 15 H 3.337760 3.990080 4.139945 2.779808 3.031834 16 H 4.117997 4.340519 5.127770 3.745572 4.366826 6 7 8 9 10 6 C 0.000000 7 H 1.071058 0.000000 8 H 1.074304 1.818849 0.000000 9 C 3.221975 3.337773 4.117993 0.000000 10 H 3.619978 3.990106 4.340527 1.083492 0.000000 11 H 4.171870 4.139947 5.127763 1.083746 1.754846 12 C 2.965774 2.779856 3.745570 1.503646 2.143998 13 H 3.541443 3.031918 4.366853 2.207773 3.044340 14 C 2.683446 2.679315 3.113874 2.477692 2.699456 15 H 2.679278 3.068216 2.884097 2.725887 2.557132 16 H 3.113898 2.884161 3.344845 3.464501 3.762575 11 12 13 14 15 11 H 0.000000 12 C 2.150011 0.000000 13 H 2.435164 1.075851 0.000000 14 C 3.340791 1.317430 2.074967 0.000000 15 H 3.717305 2.091843 3.041177 1.071058 0.000000 16 H 4.236597 2.096265 2.424660 1.074304 1.818848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5942364 3.6787431 2.3351856 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 229.3985863731 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.674229952 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700692. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-03 9.07D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 9.90D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 5.16D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.51D-12 3.31D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.001604513 0.001429572 -0.000502263 2 1 0.000172576 0.000273029 -0.000047757 3 1 0.000098740 0.000053009 -0.000235194 4 6 -0.003010934 -0.000499393 0.000109395 5 1 -0.000428987 -0.000346944 -0.000106319 6 6 -0.015368305 -0.000657986 -0.001839898 7 1 -0.001021116 0.000258513 0.000024314 8 1 -0.002223486 -0.000505555 -0.000432573 9 6 -0.001603290 0.001430436 0.000502854 10 1 -0.000172368 0.000273254 0.000047805 11 1 -0.000098674 0.000053029 0.000235322 12 6 0.003010057 -0.000500637 -0.000110555 13 1 0.000428538 -0.000347080 0.000106085 14 6 0.015368216 -0.000664792 0.001840330 15 1 0.001021380 0.000257927 -0.000024176 16 1 0.002223138 -0.000506381 0.000432628 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368305 RMS 0.003298918 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 = 0.006332101 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 = 0.31422 NET REACTION COORDINATE UP TO THIS POINT = 4.08355 # 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 -0.757409 -1.218283 -0.222142 2 1 0 -0.798572 -1.260060 -1.304126 3 1 0 -1.236228 -2.109311 0.167243 4 6 0 -1.428318 0.027394 0.289669 5 1 0 -1.890313 -0.036320 1.259228 6 6 0 -1.332816 1.192884 -0.316322 7 1 0 -0.871663 1.295382 -1.277812 8 1 0 -1.716426 2.096136 0.120684 9 6 0 0.756926 -1.218586 0.222139 10 1 0 0.798070 -1.260394 1.304122 11 1 0 1.235391 -2.109801 -0.167255 12 6 0 1.428339 0.026827 -0.289657 13 1 0 1.890348 -0.037079 -1.259197 14 6 0 1.333278 1.192363 0.316314 15 1 0 0.872135 1.295060 1.277788 16 1 0 1.717265 2.095456 -0.120691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083572 0.000000 3 H 1.083891 1.754336 0.000000 4 C 1.504586 2.143431 2.148812 0.000000 5 H 2.207932 3.043061 2.432601 1.075892 0.000000 6 C 2.480663 2.697797 3.338810 1.317085 2.074633 7 H 2.728737 2.556622 3.716588 2.091568 3.040995 8 H 3.467365 3.759866 4.233030 2.095533 2.423610 9 C 1.578162 2.179628 2.183819 2.516409 3.079153 10 H 2.179626 3.058141 2.480226 2.764835 2.954281 11 H 2.183819 2.480229 2.494151 3.445536 4.013004 12 C 2.516416 2.764842 3.445542 2.914808 3.662852 13 H 3.079179 2.954317 4.013023 3.662879 4.542671 14 C 3.236066 3.631114 4.186363 2.997378 3.576351 15 H 3.349940 3.998272 4.155508 2.806321 3.066600 16 H 4.137048 4.357687 5.146464 3.786814 4.411719 6 7 8 9 10 6 C 0.000000 7 H 1.071276 0.000000 8 H 1.074242 1.819513 0.000000 9 C 3.236070 3.349954 4.137046 0.000000 10 H 3.631127 3.998297 4.357696 1.083572 0.000000 11 H 4.186363 4.155512 5.146459 1.083891 1.754336 12 C 2.997395 2.806366 3.786815 1.504588 2.143434 13 H 3.576396 3.066676 4.411745 2.207932 3.043054 14 C 2.740125 2.722795 3.186812 2.480671 2.697819 15 H 2.722762 3.093852 2.946398 2.728752 2.556662 16 H 3.186832 2.946454 3.442164 3.467370 3.759885 11 12 13 14 15 11 H 0.000000 12 C 2.148810 0.000000 13 H 2.432587 1.075892 0.000000 14 C 3.338818 1.317085 2.074630 0.000000 15 H 3.716609 2.091570 3.040994 1.071276 0.000000 16 H 4.233031 2.095532 2.423604 1.074242 1.819512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6063297 3.6095915 2.3110228 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 228.8542164878 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.676443156 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700654. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-03 9.28D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-05 9.81D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 5.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 4.91D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.30D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.16D-08. 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 0.001129153 0.001467963 -0.000690800 2 1 0.000162703 0.000274845 -0.000062381 3 1 0.000083183 0.000046888 -0.000252444 4 6 -0.003137571 -0.000520152 -0.000013666 5 1 -0.000373009 -0.000318453 -0.000083520 6 6 -0.013511456 -0.000701323 -0.001379065 7 1 -0.000972934 0.000222311 0.000004662 8 1 -0.001888586 -0.000468228 -0.000329690 9 6 -0.001128069 0.001468601 0.000691259 10 1 -0.000162524 0.000275037 0.000062417 11 1 -0.000083128 0.000046907 0.000252552 12 6 0.003136859 -0.000521428 0.000012765 13 1 0.000372637 -0.000318567 0.000083332 14 6 0.013511308 -0.000707258 0.001379401 15 1 0.000973158 0.000221774 -0.000004543 16 1 0.001888277 -0.000468917 0.000329721 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511456 RMS 0.002917570 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 = 0.006341102 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 = 0.31425 NET REACTION COORDINATE UP TO THIS POINT = 4.39780 # 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 -0.755157 -1.215002 -0.223848 2 1 0 -0.794325 -1.252710 -1.306128 3 1 0 -1.234178 -2.108333 0.160362 4 6 0 -1.435234 0.025970 0.289620 5 1 0 -1.899678 -0.044312 1.257605 6 6 0 -1.361057 1.191289 -0.319147 7 1 0 -0.896055 1.300608 -1.278285 8 1 0 -1.764055 2.087548 0.114637 9 6 0 0.754677 -1.215304 0.223846 10 1 0 0.793827 -1.253039 1.306126 11 1 0 1.233342 -2.108822 -0.160371 12 6 0 1.435254 0.025400 -0.289610 13 1 0 1.899704 -0.045074 -1.257579 14 6 0 1.361518 1.190756 0.319140 15 1 0 0.896533 1.300273 1.278263 16 1 0 1.764887 2.086849 -0.114642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083644 0.000000 3 H 1.084029 1.753897 0.000000 4 C 1.505378 2.142941 2.147645 0.000000 5 H 2.207974 3.042164 2.430436 1.075939 0.000000 6 C 2.483230 2.696006 3.336695 1.316840 2.074360 7 H 2.731297 2.555495 3.715496 2.091350 3.040857 8 H 3.469767 3.757163 4.229454 2.094958 2.422725 9 C 1.574811 2.177527 2.181072 2.518094 3.079851 10 H 2.177526 3.057138 2.481352 2.763668 2.952684 11 H 2.181072 2.481355 2.488278 3.446901 4.011070 12 C 2.518099 2.763673 3.446906 2.928345 3.677024 13 H 3.079873 2.952716 4.011086 3.677048 4.556474 14 C 3.250049 3.641384 4.200814 3.029756 3.611303 15 H 3.363187 4.006969 4.172317 2.835208 3.102762 16 H 4.155090 4.372854 5.164259 3.827718 4.455777 6 7 8 9 10 6 C 0.000000 7 H 1.071505 0.000000 8 H 1.074177 1.820146 0.000000 9 C 3.250055 3.363202 4.155090 0.000000 10 H 3.641397 4.006993 4.372863 1.083645 0.000000 11 H 4.200815 4.172323 5.164257 1.084029 1.753897 12 C 3.029772 2.835249 3.827721 1.505380 2.142943 13 H 3.611344 3.102830 4.455803 2.207973 3.042158 14 C 2.796394 2.767756 3.258108 2.483236 2.696024 15 H 2.767726 3.122389 3.008747 2.731309 2.555529 16 H 3.258124 3.008796 3.536383 3.469771 3.757178 11 12 13 14 15 11 H 0.000000 12 C 2.147644 0.000000 13 H 2.430424 1.075938 0.000000 14 C 3.336702 1.316841 2.074358 0.000000 15 H 3.715514 2.091351 3.040856 1.071505 0.000000 16 H 4.229455 2.094957 2.422720 1.074177 1.820145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6203891 3.5401434 2.2866442 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 228.3047649623 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.678394167 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700472. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-03 9.45D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.70D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 4.90D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.52D-12 3.29D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.23D-08. 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 0.000867394 0.001469560 -0.000831232 2 1 0.000162681 0.000275345 -0.000071913 3 1 0.000076472 0.000042896 -0.000267466 4 6 -0.003075364 -0.000531234 -0.000098521 5 1 -0.000315281 -0.000292509 -0.000064517 6 6 -0.011858073 -0.000724089 -0.001009621 7 1 -0.000912842 0.000189548 -0.000006811 8 1 -0.001600493 -0.000426087 -0.000242574 9 6 -0.000866430 0.001470056 0.000831586 10 1 -0.000162523 0.000275510 0.000071939 11 1 -0.000076427 0.000042918 0.000267554 12 6 0.003074767 -0.000532470 0.000097830 13 1 0.000314971 -0.000292603 0.000064368 14 6 0.011857892 -0.000729241 0.001009879 15 1 0.000913030 0.000189064 0.000006910 16 1 0.001600227 -0.000426664 0.000242589 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858073 RMS 0.002578420 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 = 0.006285857 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 4.71207 # 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 -0.753116 -1.211311 -0.226103 2 1 0 -0.789415 -1.244380 -1.308702 3 1 0 -1.232052 -2.107388 0.152153 4 6 0 -1.442751 0.024345 0.289394 5 1 0 -1.908525 -0.052665 1.256283 6 6 0 -1.389167 1.189479 -0.321509 7 1 0 -0.921950 1.305686 -1.279020 8 1 0 -1.809986 2.078590 0.109898 9 6 0 0.752638 -1.211612 0.226102 10 1 0 0.788922 -1.244705 1.308700 11 1 0 1.231218 -2.107876 -0.152160 12 6 0 1.442769 0.023772 -0.289386 13 1 0 1.908542 -0.053430 -1.256261 14 6 0 1.389628 1.188934 0.321503 15 1 0 0.922433 1.305337 1.279001 16 1 0 1.810812 2.077873 -0.109903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083712 0.000000 3 H 1.084163 1.753512 0.000000 4 C 1.506048 2.142527 2.146512 0.000000 5 H 2.207918 3.041668 2.428704 1.075988 0.000000 6 C 2.485449 2.694053 3.334422 1.316667 2.074147 7 H 2.733571 2.553680 3.713959 2.091170 3.040758 8 H 3.471790 3.754481 4.225897 2.094517 2.422016 9 C 1.572191 2.175919 2.178733 2.520185 3.079971 10 H 2.175918 3.056459 2.483176 2.762217 2.949564 11 H 2.178733 2.483177 2.481996 3.448398 4.008190 12 C 2.520189 2.762221 3.448401 2.942995 3.691356 13 H 3.079990 2.949591 4.008205 3.691377 4.569779 14 C 3.263802 3.650591 4.215166 3.062625 3.645983 15 H 3.377325 4.015930 4.190261 2.866071 3.139906 16 H 4.172046 4.385848 5.181129 3.868086 4.498791 6 7 8 9 10 6 C 0.000000 7 H 1.071738 0.000000 8 H 1.074113 1.820737 0.000000 9 C 3.263809 3.377340 4.172047 0.000000 10 H 3.650604 4.015953 4.385857 1.083712 0.000000 11 H 4.215169 4.190269 5.181129 1.084163 1.753512 12 C 3.062641 2.866108 3.868091 1.506049 2.142529 13 H 3.646020 3.139968 4.498817 2.207918 3.041663 14 C 2.852221 2.814019 3.327731 2.485454 2.694068 15 H 2.813992 3.153605 3.070967 2.733580 2.553707 16 H 3.327744 3.071009 3.627463 3.471793 3.754493 11 12 13 14 15 11 H 0.000000 12 C 2.146511 0.000000 13 H 2.428695 1.075988 0.000000 14 C 3.334428 1.316667 2.074146 0.000000 15 H 3.713973 2.091171 3.040758 1.071738 0.000000 16 H 4.225898 2.094517 2.422012 1.074114 1.820737 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): 4.6363061 3.4713394 2.2623855 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 227.7607095641 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.680112966 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700430. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-02 4.89D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.27D-05 9.57D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 5.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.15D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.27D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000713286 0.001438015 -0.000943426 2 1 0.000166292 0.000274691 -0.000077780 3 1 0.000071742 0.000040911 -0.000280787 4 6 -0.002884748 -0.000529448 -0.000157708 5 1 -0.000256654 -0.000267799 -0.000048444 6 6 -0.010391532 -0.000730030 -0.000716032 7 1 -0.000848850 0.000161071 -0.000013452 8 1 -0.001355487 -0.000384400 -0.000170328 9 6 -0.000712433 0.001438417 0.000943696 10 1 -0.000166148 0.000274834 0.000077798 11 1 -0.000071704 0.000040935 0.000280855 12 6 0.002884234 -0.000530592 0.000157187 13 1 0.000256395 -0.000267873 0.000048330 14 6 0.010391337 -0.000734486 0.000716228 15 1 0.000849007 0.000160639 0.000013532 16 1 0.001355261 -0.000384885 0.000170332 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391532 RMS 0.002275040 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 = 0.006255383 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.02635 # 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 -0.751150 -1.207244 -0.228951 2 1 0 -0.783677 -1.234987 -1.311882 3 1 0 -1.229855 -2.106460 0.142458 4 6 0 -1.450620 0.022526 0.289004 5 1 0 -1.916560 -0.061366 1.255299 6 6 0 -1.417131 1.187467 -0.323433 7 1 0 -0.949248 1.310624 -1.280009 8 1 0 -1.854278 2.069315 0.106489 9 6 0 0.750674 -1.207543 0.228950 10 1 0 0.783189 -1.235307 1.311882 11 1 0 1.229021 -2.106948 -0.142463 12 6 0 1.450636 0.021950 -0.288997 13 1 0 1.916568 -0.062132 -1.255280 14 6 0 1.417591 1.186910 0.323427 15 1 0 0.949736 1.310263 1.279992 16 1 0 1.855097 2.068581 -0.106493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083775 0.000000 3 H 1.084293 1.753181 0.000000 4 C 1.506609 2.142193 2.145413 0.000000 5 H 2.207762 3.041584 2.427425 1.076041 0.000000 6 C 2.487387 2.691947 3.331978 1.316543 2.073983 7 H 2.735622 2.551190 3.711956 2.091022 3.040697 8 H 3.473507 3.751850 4.222357 2.094182 2.421455 9 C 1.570079 2.174661 2.176701 2.522374 3.079164 10 H 2.174661 3.056012 2.485720 2.760132 2.944484 11 H 2.176701 2.485722 2.475328 3.449826 4.004101 12 C 2.522377 2.760135 3.449828 2.958272 3.705375 13 H 3.079180 2.944507 4.004113 3.705393 4.582126 14 C 3.277275 3.658607 4.229421 3.095740 3.680100 15 H 3.392309 4.025025 4.209346 2.898625 3.177676 16 H 4.187905 4.396551 5.197102 3.907752 4.540545 6 7 8 9 10 6 C 0.000000 7 H 1.071970 0.000000 8 H 1.074052 1.821282 0.000000 9 C 3.277282 3.392324 4.187908 0.000000 10 H 3.658619 4.025047 4.396560 1.083775 0.000000 11 H 4.229425 4.209355 5.197104 1.084293 1.753180 12 C 3.095755 2.898660 3.907758 1.506609 2.142194 13 H 3.680134 3.177731 4.540569 2.207762 3.041579 14 C 2.907589 2.861510 3.395708 2.487390 2.691959 15 H 2.861487 3.187435 3.133012 2.735628 2.551212 16 H 3.395718 3.133048 3.715485 3.473509 3.751860 11 12 13 14 15 11 H 0.000000 12 C 2.145412 0.000000 13 H 2.427417 1.076041 0.000000 14 C 3.331983 1.316543 2.073982 0.000000 15 H 3.711968 2.091023 3.040696 1.071970 0.000000 16 H 4.222358 2.094181 2.421452 1.074052 1.821281 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6539348 3.4038340 2.2384889 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 227.2289417360 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.681626166 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= 4.24D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.72D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.08D-10 4.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.47D-12 3.24D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.000617279 0.001379548 -0.001031709 2 1 0.000170333 0.000272266 -0.000080052 3 1 0.000067240 0.000040743 -0.000291565 4 6 -0.002617445 -0.000514290 -0.000200195 5 1 -0.000198963 -0.000243522 -0.000034999 6 6 -0.009094744 -0.000723366 -0.000485365 7 1 -0.000785420 0.000136396 -0.000017065 8 1 -0.001147740 -0.000345162 -0.000111207 9 6 -0.000616528 0.001379885 0.001031911 10 1 -0.000170200 0.000272391 0.000080065 11 1 -0.000067209 0.000040769 0.000291616 12 6 0.002616998 -0.000515313 0.000199808 13 1 0.000198748 -0.000243576 0.000034913 14 6 0.009094547 -0.000727211 0.000485512 15 1 0.000785551 0.000136014 0.000017128 16 1 0.001147552 -0.000345572 0.000111205 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094744 RMS 0.002003782 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 = 0.000000466 at pt 68 Maximum DWI gradient std dev = 0.006312004 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.34063 # 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 -0.749170 -1.202835 -0.232429 2 1 0 -0.776998 -1.224475 -1.315691 3 1 0 -1.227617 -2.105532 0.131153 4 6 0 -1.458618 0.020527 0.288455 5 1 0 -1.923495 -0.070371 1.254691 6 6 0 -1.444934 1.185260 -0.324944 7 1 0 -0.977903 1.315431 -1.281263 8 1 0 -1.896996 2.059758 0.104420 9 6 0 0.748696 -1.203134 0.232429 10 1 0 0.776515 -1.224790 1.315691 11 1 0 1.226784 -2.106020 -0.131157 12 6 0 1.458633 0.019948 -0.288450 13 1 0 1.923496 -0.071139 -1.254674 14 6 0 1.445393 1.184692 0.324939 15 1 0 0.978395 1.315056 1.281248 16 1 0 1.897809 2.059008 -0.104424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083836 0.000000 3 H 1.084419 1.752905 0.000000 4 C 1.507068 2.141943 2.144349 0.000000 5 H 2.207497 3.041920 2.426616 1.076097 0.000000 6 C 2.489106 2.689710 3.329349 1.316453 2.073855 7 H 2.737525 2.548072 3.709484 2.090905 3.040667 8 H 3.474981 3.749307 4.218819 2.093922 2.421007 9 C 1.568341 2.173677 2.174946 2.524425 3.077138 10 H 2.173677 3.055744 2.489052 2.757145 2.937084 11 H 2.174946 2.489053 2.468378 3.451038 3.998587 12 C 2.524427 2.757147 3.451039 2.973748 3.718633 13 H 3.077152 2.937103 3.998598 3.718649 4.593066 14 C 3.290449 3.665348 4.243597 3.128881 3.713358 15 H 3.408148 4.034193 4.229614 2.932657 3.215755 16 H 4.202678 4.404886 5.212215 3.946564 4.580809 6 7 8 9 10 6 C 0.000000 7 H 1.072198 0.000000 8 H 1.073993 1.821778 0.000000 9 C 3.290456 3.408164 4.202683 0.000000 10 H 3.665359 4.034214 4.404895 1.083836 0.000000 11 H 4.243601 4.229624 5.212217 1.084419 1.752905 12 C 3.128895 2.932689 3.946571 1.507069 2.141945 13 H 3.713389 3.215805 4.580832 2.207497 3.041916 14 C 2.962488 2.910213 3.462072 2.489108 2.689720 15 H 2.910193 3.223905 3.194900 2.737529 2.548090 16 H 3.462080 3.194930 3.800548 3.474983 3.749314 11 12 13 14 15 11 H 0.000000 12 C 2.144349 0.000000 13 H 2.426610 1.076096 0.000000 14 C 3.329354 1.316454 2.073854 0.000000 15 H 3.709494 2.090905 3.040667 1.072198 0.000000 16 H 4.218820 2.093922 2.421005 1.073993 1.821777 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6731192 3.3380922 2.2151347 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 226.7142230491 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.682957670 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= 4.24D-02 4.90D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 9.82D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.44D-12 3.21D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.000554127 0.001301716 -0.001094405 2 1 0.000172913 0.000267392 -0.000078428 3 1 0.000063056 0.000042269 -0.000298529 4 6 -0.002313684 -0.000486877 -0.000231315 5 1 -0.000144440 -0.000219344 -0.000024351 6 6 -0.007950711 -0.000708433 -0.000307339 7 1 -0.000724570 0.000114651 -0.000018390 8 1 -0.000971734 -0.000309128 -0.000063738 9 6 -0.000553473 0.001302011 0.001094554 10 1 -0.000172790 0.000267503 0.000078435 11 1 -0.000063028 0.000042296 0.000298566 12 6 0.002313296 -0.000487766 0.000231033 13 1 0.000144261 -0.000219380 0.000024288 14 6 0.007950521 -0.000711745 0.000307449 15 1 0.000724680 0.000114313 0.000018437 16 1 0.000971579 -0.000309477 0.000063733 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950711 RMS 0.001761959 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 = 0.006523699 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.65491 # 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 -0.747113 -1.198124 -0.236554 2 1 0 -0.769318 -1.212828 -1.320120 3 1 0 -1.225366 -2.104581 0.118184 4 6 0 -1.466561 0.018369 0.287749 5 1 0 -1.929091 -0.079612 1.254484 6 6 0 -1.472558 1.182865 -0.326076 7 1 0 -1.007883 1.320097 -1.282804 8 1 0 -1.938204 2.049946 0.103676 9 6 0 0.746642 -1.198422 0.236554 10 1 0 0.768840 -1.213139 1.320120 11 1 0 1.224534 -2.105068 -0.118187 12 6 0 1.466575 0.017786 -0.287744 13 1 0 1.929084 -0.080383 -1.254470 14 6 0 1.473018 1.182286 0.326072 15 1 0 1.008380 1.319708 1.282790 16 1 0 1.939012 2.049179 -0.103680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083893 0.000000 3 H 1.084541 1.752690 0.000000 4 C 1.507433 2.141783 2.143325 0.000000 5 H 2.207110 3.042669 2.426294 1.076155 0.000000 6 C 2.490662 2.687381 3.326526 1.316385 2.073751 7 H 2.739357 2.544409 3.706547 2.090818 3.040664 8 H 3.476264 3.746890 4.215263 2.093713 2.420632 9 C 1.566887 2.172919 2.173465 2.526157 3.073672 10 H 2.172918 3.055618 2.493226 2.753075 2.927118 11 H 2.173465 2.493227 2.461276 3.451921 3.991496 12 C 2.526158 2.753076 3.451922 2.989060 3.730750 13 H 3.073684 2.927135 3.991505 3.730764 4.602213 14 C 3.303313 3.670775 4.257697 3.161850 3.745487 15 H 3.424857 4.043401 4.251081 2.967984 3.253865 16 H 4.216385 4.410836 5.226494 3.984387 4.619370 6 7 8 9 10 6 C 0.000000 7 H 1.072419 0.000000 8 H 1.073938 1.822225 0.000000 9 C 3.303321 3.424872 4.216390 0.000000 10 H 3.670786 4.043420 4.410844 1.083893 0.000000 11 H 4.257702 4.251091 5.226497 1.084541 1.752690 12 C 3.161864 2.968013 3.984395 1.507433 2.141784 13 H 3.745515 3.253909 4.619392 2.207110 3.042666 14 C 3.016905 2.960125 3.526858 2.490663 2.687389 15 H 2.960107 3.263065 3.256673 2.739361 2.544423 16 H 3.526864 3.256699 3.882757 3.476265 3.746896 11 12 13 14 15 11 H 0.000000 12 C 2.143325 0.000000 13 H 2.426289 1.076155 0.000000 14 C 3.326530 1.316385 2.073750 0.000000 15 H 3.706555 2.090818 3.040664 1.072419 0.000000 16 H 4.215265 2.093713 2.420630 1.073938 1.822225 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): 4.6937199 3.2744325 2.1924559 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 226.2199112765 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 -0.000074 0.000000 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684128913 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= 4.24D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.10D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 5.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.91D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 3.18D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509090 0.001211576 -0.001128248 2 1 0.000172768 0.000259547 -0.000072734 3 1 0.000059636 0.000045315 -0.000300465 4 6 -0.002003336 -0.000448859 -0.000253611 5 1 -0.000095233 -0.000195204 -0.000016823 6 6 -0.006943090 -0.000688847 -0.000173889 7 1 -0.000666827 0.000095006 -0.000017617 8 1 -0.000822753 -0.000276619 -0.000026910 9 6 -0.000508524 0.001211840 0.001128355 10 1 -0.000172654 0.000259646 0.000072738 11 1 -0.000059611 0.000045343 0.000300492 12 6 0.002003000 -0.000449613 0.000253408 13 1 0.000095085 -0.000195224 0.000016778 14 6 0.006942908 -0.000691697 0.000173970 15 1 0.000666917 0.000094707 0.000017652 16 1 0.000822624 -0.000276916 0.000026904 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943090 RMS 0.001547107 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 = 0.006985188 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 5.96918 # 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 -0.744942 -1.193145 -0.241307 2 1 0 -0.760644 -1.200085 -1.325119 3 1 0 -1.223112 -2.103574 0.103590 4 6 0 -1.474305 0.016081 0.286885 5 1 0 -1.933185 -0.089000 1.254683 6 6 0 -1.499990 1.180281 -0.326875 7 1 0 -1.039142 1.324590 -1.284649 8 1 0 -1.977978 2.039896 0.104196 9 6 0 0.744472 -1.193441 0.241308 10 1 0 0.760171 -1.200391 1.325120 11 1 0 1.222281 -2.104059 -0.103591 12 6 0 1.474317 0.015496 -0.286881 13 1 0 1.933171 -0.089772 -1.254671 14 6 0 1.500448 1.179690 0.326870 15 1 0 1.039643 1.324187 1.284637 16 1 0 1.978780 2.039114 -0.104200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083948 0.000000 3 H 1.084657 1.752535 0.000000 4 C 1.507709 2.141712 2.142343 0.000000 5 H 2.206591 3.043804 2.426463 1.076218 0.000000 6 C 2.492102 2.685008 3.323502 1.316329 2.073658 7 H 2.741187 2.540311 3.703155 2.090761 3.040683 8 H 3.477399 3.744639 4.211670 2.093535 2.420294 9 C 1.565653 2.172352 2.172256 2.527448 3.068642 10 H 2.172352 3.055593 2.498258 2.747839 2.914501 11 H 2.172256 2.498258 2.454154 3.452397 3.982755 12 C 2.527449 2.747840 3.452398 3.003928 3.741445 13 H 3.068652 2.914515 3.982762 3.741456 4.609291 14 C 3.315863 3.674907 4.271705 3.194486 3.776275 15 H 3.442413 4.052630 4.273696 3.004428 3.291763 16 H 4.229061 4.414465 5.239958 4.021120 4.656061 6 7 8 9 10 6 C 0.000000 7 H 1.072631 0.000000 8 H 1.073887 1.822626 0.000000 9 C 3.315871 3.442427 4.229066 0.000000 10 H 3.674917 4.052647 4.414473 1.083948 0.000000 11 H 4.271710 4.273707 5.239962 1.084657 1.752535 12 C 3.194499 3.004454 4.021129 1.507709 2.141713 13 H 3.776299 3.291803 4.656081 2.206591 3.043801 14 C 3.070833 3.011231 3.590123 2.492103 2.685014 15 H 3.011215 3.304932 3.318390 2.741189 2.540322 16 H 3.590128 3.318412 3.962243 3.477399 3.744644 11 12 13 14 15 11 H 0.000000 12 C 2.142343 0.000000 13 H 2.426459 1.076218 0.000000 14 C 3.323505 1.316329 2.073658 0.000000 15 H 3.703162 2.090761 3.040683 1.072631 0.000000 16 H 4.211672 2.093534 2.420293 1.073887 1.822626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7156308 3.2130380 2.1705376 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 225.7481429352 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 -0.000049 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723969. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685158874 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= 4.24D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-05 8.93D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 5.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.14D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472598 0.001114797 -0.001130437 2 1 0.000169056 0.000248389 -0.000063193 3 1 0.000057254 0.000049551 -0.000296422 4 6 -0.001707518 -0.000401949 -0.000267970 5 1 -0.000053071 -0.000171180 -0.000012587 6 6 -0.006056403 -0.000667098 -0.000078548 7 1 -0.000611922 0.000076837 -0.000014845 8 1 -0.000696776 -0.000247721 0.000000044 9 6 -0.000472109 0.001115039 0.001130511 10 1 -0.000168951 0.000248478 0.000063195 11 1 -0.000057230 0.000049579 0.000296441 12 6 0.001707231 -0.000402578 0.000267826 13 1 0.000052949 -0.000171186 0.000012557 14 6 0.006056228 -0.000669553 0.000078609 15 1 0.000611996 0.000076572 0.000014868 16 1 0.000696668 -0.000247976 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056403 RMS 0.001356654 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 = 0.007807883 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.28346 # 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 -0.742636 -1.187929 -0.246629 2 1 0 -0.751057 -1.186339 -1.330594 3 1 0 -1.220849 -2.102469 0.087515 4 6 0 -1.481754 0.013703 0.285870 5 1 0 -1.935720 -0.098424 1.255267 6 6 0 -1.527221 1.177501 -0.327397 7 1 0 -1.071603 1.328854 -1.286809 8 1 0 -2.016422 2.029619 0.105857 9 6 0 0.742169 -1.188225 0.246630 10 1 0 0.750590 -1.186640 1.330595 11 1 0 1.220018 -2.102953 -0.087516 12 6 0 1.481765 0.013115 -0.285867 13 1 0 1.935700 -0.099196 -1.255256 14 6 0 1.527679 1.176899 0.327393 15 1 0 1.072108 1.328437 1.286797 16 1 0 2.017219 2.028823 -0.105860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084000 0.000000 3 H 1.084768 1.752436 0.000000 4 C 1.507903 2.141723 2.141401 0.000000 5 H 2.205938 3.045269 2.427114 1.076284 0.000000 6 C 2.493463 2.682643 3.320274 1.316279 2.073567 7 H 2.743062 2.535914 3.699326 2.090733 3.040718 8 H 3.478419 3.742583 4.208019 2.093369 2.419964 9 C 1.564592 2.171949 2.171312 2.528241 3.062042 10 H 2.171949 3.055630 2.504109 2.741466 2.899336 11 H 2.171312 2.504109 2.447134 3.452423 3.972390 12 C 2.528241 2.741466 3.452423 3.018166 3.750565 13 H 3.062051 2.899348 3.972397 3.750575 4.614176 14 C 3.328099 3.677833 4.285580 3.226676 3.805592 15 H 3.460750 4.061868 4.297330 3.041808 3.329258 16 H 4.240768 4.415948 5.252623 4.056720 4.690797 6 7 8 9 10 6 C 0.000000 7 H 1.072831 0.000000 8 H 1.073840 1.822984 0.000000 9 C 3.328106 3.460764 4.240773 0.000000 10 H 3.677842 4.061884 4.415956 1.084000 0.000000 11 H 4.285586 4.297340 5.252627 1.084768 1.752436 12 C 3.226688 3.041832 4.056729 1.507903 2.141724 13 H 3.805614 3.329294 4.690816 2.205938 3.045267 14 C 3.124286 3.063495 3.651966 2.493463 2.682648 15 H 3.063481 3.349470 3.380132 2.743063 2.535923 16 H 3.651970 3.380151 4.039194 3.478419 3.742587 11 12 13 14 15 11 H 0.000000 12 C 2.141401 0.000000 13 H 2.427110 1.076284 0.000000 14 C 3.320277 1.316279 2.073567 0.000000 15 H 3.699332 2.090733 3.040718 1.072831 0.000000 16 H 4.208021 2.093369 2.419963 1.073840 1.822984 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7387898 3.1539547 2.1494114 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 225.2997409419 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.686063978 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= 4.24D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 8.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 5.47D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.74D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 3.10D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.43D-08. 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 0.000438213 0.001015537 -0.001099760 2 1 0.000161332 0.000233784 -0.000050539 3 1 0.000055855 0.000054426 -0.000285823 4 6 -0.001439779 -0.000347834 -0.000274573 5 1 -0.000019058 -0.000147411 -0.000011455 6 6 -0.005275976 -0.000644580 -0.000015854 7 1 -0.000559260 0.000059759 -0.000010357 8 1 -0.000590305 -0.000222304 0.000017919 9 6 -0.000437790 0.001015760 0.001099811 10 1 -0.000161236 0.000233865 0.000050539 11 1 -0.000055830 0.000054454 0.000285837 12 6 0.001439537 -0.000348353 0.000274471 13 1 0.000018957 -0.000147406 0.000011436 14 6 0.005275806 -0.000646697 0.000015899 15 1 0.000559320 0.000059523 0.000010372 16 1 0.000590214 -0.000222522 -0.000017922 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275976 RMS 0.001187822 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 = 0.000000291 at pt 69 Maximum DWI gradient std dev = 0.009076289 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.59775 # 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 -0.740199 -1.182506 -0.252416 2 1 0 -0.740715 -1.171743 -1.336409 3 1 0 -1.218549 -2.101220 0.070218 4 6 0 -1.488865 0.011280 0.284716 5 1 0 -1.936749 -0.107756 1.256191 6 6 0 -1.554262 1.174510 -0.327719 7 1 0 -1.105163 1.332808 -1.289289 8 1 0 -2.053683 2.019120 0.108465 9 6 0 0.739734 -1.182800 0.252417 10 1 0 0.740254 -1.172039 1.336410 11 1 0 1.217720 -2.101703 -0.070218 12 6 0 1.488874 0.010689 -0.284713 13 1 0 1.936723 -0.108527 -1.256183 14 6 0 1.554719 1.173898 0.327715 15 1 0 1.105671 1.332378 1.289279 16 1 0 2.054476 2.018309 -0.108468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084047 0.000000 3 H 1.084872 1.752385 0.000000 4 C 1.508024 2.141802 2.140499 0.000000 5 H 2.205157 3.046989 2.428218 1.076353 0.000000 6 C 2.494773 2.680340 3.316845 1.316229 2.073469 7 H 2.745016 2.531367 3.695086 2.090731 3.040761 8 H 3.479351 3.740742 4.204296 2.093205 2.419618 9 C 1.563668 2.171686 2.170614 2.528541 3.053988 10 H 2.171685 3.055688 2.510683 2.734095 2.881923 11 H 2.170614 2.510683 2.440313 3.451996 3.960538 12 C 2.528542 2.734095 3.451996 3.031695 3.758099 13 H 3.053996 2.881933 3.960544 3.758108 4.616905 14 C 3.340036 3.679722 4.299269 3.258363 3.833413 15 H 3.479756 4.071118 4.321771 3.079945 3.366215 16 H 4.251605 4.415581 5.264517 4.091212 4.723592 6 7 8 9 10 6 C 0.000000 7 H 1.073017 0.000000 8 H 1.073798 1.823301 0.000000 9 C 3.340043 3.479768 4.251610 0.000000 10 H 3.679731 4.071132 4.415589 1.084047 0.000000 11 H 4.299275 4.321781 5.264521 1.084872 1.752384 12 C 3.258374 3.079967 4.091221 1.508024 2.141803 13 H 3.833433 3.366247 4.723609 2.205157 3.046988 14 C 3.177318 3.116877 3.712551 2.494774 2.680343 15 H 3.116865 3.396586 3.442013 2.745016 2.531375 16 H 3.712553 3.442029 4.113882 3.479351 3.740745 11 12 13 14 15 11 H 0.000000 12 C 2.140499 0.000000 13 H 2.428215 1.076353 0.000000 14 C 3.316848 1.316229 2.073469 0.000000 15 H 3.695091 2.090731 3.040761 1.073017 0.000000 16 H 4.204298 2.093204 2.419617 1.073798 1.823301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7631836 3.0970914 2.1290497 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 224.8740915638 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723879. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.686858084 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= 4.25D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.54D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 3.04D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.44D-08. 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 0.000401728 0.000916655 -0.001037337 2 1 0.000149586 0.000215841 -0.000035980 3 1 0.000055077 0.000059182 -0.000268582 4 6 -0.001207059 -0.000288122 -0.000273502 5 1 0.000006505 -0.000124050 -0.000012802 6 6 -0.004587895 -0.000621915 0.000019123 7 1 -0.000508312 0.000043560 -0.000004752 8 1 -0.000500166 -0.000199983 0.000027748 9 6 -0.000401361 0.000916858 0.001037372 10 1 -0.000149499 0.000215913 0.000035979 11 1 -0.000055052 0.000059210 0.000268592 12 6 0.001206861 -0.000288548 0.000273430 13 1 -0.000006587 -0.000124037 0.000012790 14 6 0.004587728 -0.000623742 -0.000019089 15 1 0.000508359 0.000043349 0.000004761 16 1 0.000500087 -0.000200171 -0.000027751 ------------------------------------------------------------------- Cartesian Forces: Max 0.004587895 RMS 0.001037716 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 = 0.010814554 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 6.91204 # 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 -0.737655 -1.176899 -0.258528 2 1 0 -0.729844 -1.156498 -1.342396 3 1 0 -1.216181 -2.099777 0.052055 4 6 0 -1.495640 0.008866 0.283443 5 1 0 -1.936414 -0.116849 1.257404 6 6 0 -1.581146 1.171288 -0.327935 7 1 0 -1.139708 1.336349 -1.292103 8 1 0 -2.089947 2.008395 0.111765 9 6 0 0.737192 -1.177191 0.258530 10 1 0 0.729389 -1.156789 1.342397 11 1 0 1.215352 -2.100260 -0.052054 12 6 0 1.495647 0.008273 -0.283441 13 1 0 1.936383 -0.117620 -1.257396 14 6 0 1.581602 1.170665 0.327932 15 1 0 1.140219 1.335905 1.292094 16 1 0 2.090736 2.007570 -0.111768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084088 0.000000 3 H 1.084968 1.752368 0.000000 4 C 1.508082 2.141931 2.139630 0.000000 5 H 2.204264 3.048876 2.429734 1.076423 0.000000 6 C 2.496052 2.678140 3.313225 1.316176 2.073358 7 H 2.747060 2.526817 3.690471 2.090752 3.040808 8 H 3.480216 3.739119 4.200489 2.093033 2.419240 9 C 1.562857 2.171540 2.170130 2.528417 3.044708 10 H 2.171540 3.055728 2.517827 2.725966 2.862727 11 H 2.170130 2.517827 2.433761 3.451152 3.947433 12 C 2.528417 2.725966 3.451152 3.044529 3.764161 13 H 3.044714 2.862736 3.947438 3.764168 4.617660 14 C 3.351708 3.680824 4.312713 3.289556 3.859800 15 H 3.499289 4.080410 4.346749 3.118679 3.402554 16 H 4.261710 4.413778 5.275684 4.124694 4.754548 6 7 8 9 10 6 C 0.000000 7 H 1.073188 0.000000 8 H 1.073761 1.823581 0.000000 9 C 3.351714 3.499300 4.261715 0.000000 10 H 3.680832 4.080423 4.413785 1.084088 0.000000 11 H 4.312718 4.346758 5.275688 1.084968 1.752368 12 C 3.289566 3.118699 4.124701 1.508082 2.141932 13 H 3.859818 3.402582 4.754564 2.204264 3.048874 14 C 3.230037 3.171355 3.772107 2.496052 2.678144 15 H 3.171344 3.446177 3.504196 2.747060 2.526823 16 H 3.772109 3.504210 4.186655 3.480216 3.739122 11 12 13 14 15 11 H 0.000000 12 C 2.139630 0.000000 13 H 2.429731 1.076423 0.000000 14 C 3.313228 1.316176 2.073358 0.000000 15 H 3.690475 2.090752 3.040808 1.073188 0.000000 16 H 4.200491 2.093033 2.419240 1.073761 1.823580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7888452 3.0422360 2.1093699 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 224.4691796242 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 0.000016 0.000000 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723795. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687552647 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= 4.25D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-03 9.95D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 8.34D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.98D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361002 0.000819958 -0.000946762 2 1 0.000134238 0.000194990 -0.000021028 3 1 0.000054328 0.000063006 -0.000245201 4 6 -0.001010565 -0.000224408 -0.000264992 5 1 0.000024034 -0.000101240 -0.000015714 6 6 -0.003979092 -0.000599275 0.000031092 7 1 -0.000458671 0.000028156 0.000001189 8 1 -0.000423609 -0.000180196 0.000030814 9 6 -0.000360683 0.000820140 0.000946786 10 1 -0.000134161 0.000195053 0.000021026 11 1 -0.000054302 0.000063033 0.000245208 12 6 0.001010408 -0.000224756 0.000264941 13 1 -0.000024099 -0.000101221 0.000015707 14 6 0.003978926 -0.000600852 -0.000031066 15 1 0.000458707 0.000027967 -0.000001184 16 1 0.000423540 -0.000180356 -0.000030816 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979092 RMS 0.000903535 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 = 0.012976758 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.22635 # 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 -0.735045 -1.171127 -0.264796 2 1 0 -0.718728 -1.140844 -1.348373 3 1 0 -1.213710 -2.098094 0.033463 4 6 0 -1.502119 0.006525 0.282084 5 1 0 -1.934913 -0.125536 1.258858 6 6 0 -1.607931 1.167807 -0.328164 7 1 0 -1.175133 1.339342 -1.295286 8 1 0 -2.125431 1.997441 0.115449 9 6 0 0.734585 -1.171418 0.264797 10 1 0 0.718279 -1.141129 1.348374 11 1 0 1.212882 -2.098575 -0.033461 12 6 0 1.502125 0.005929 -0.282082 13 1 0 1.934876 -0.126306 -1.258852 14 6 0 1.608387 1.167174 0.328160 15 1 0 1.175648 1.338884 1.295278 16 1 0 2.126215 1.996602 -0.115453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084123 0.000000 3 H 1.085056 1.752371 0.000000 4 C 1.508092 2.142089 2.138787 0.000000 5 H 2.203285 3.050838 2.431607 1.076494 0.000000 6 C 2.497310 2.676075 3.309425 1.316121 2.073232 7 H 2.749190 2.522389 3.685516 2.090794 3.040853 8 H 3.481031 3.737702 4.196589 2.092852 2.418824 9 C 1.562140 2.171490 2.169815 2.527982 3.034510 10 H 2.171490 3.055721 2.525343 2.717398 2.842336 11 H 2.169815 2.525343 2.427515 3.449963 3.933394 12 C 2.527982 2.717398 3.449963 3.056757 3.768954 13 H 3.034515 2.842343 3.933398 3.768960 4.616724 14 C 3.363171 3.681462 4.325858 3.320312 3.884877 15 H 3.519195 4.089816 4.371959 3.157875 3.438232 16 H 4.271255 4.411049 5.286191 4.157313 4.783823 6 7 8 9 10 6 C 0.000000 7 H 1.073343 0.000000 8 H 1.073727 1.823824 0.000000 9 C 3.363177 3.519205 4.271260 0.000000 10 H 3.681470 4.089828 4.411055 1.084123 0.000000 11 H 4.325863 4.371967 5.286194 1.085056 1.752371 12 C 3.320321 3.157892 4.157320 1.508092 2.142089 13 H 3.884893 3.438257 4.783837 2.203285 3.050836 14 C 3.282600 3.226950 3.830924 2.497310 2.676077 15 H 3.226940 3.498171 3.566905 2.749190 2.522393 16 H 3.830926 3.566918 4.257912 3.481031 3.737704 11 12 13 14 15 11 H 0.000000 12 C 2.138788 0.000000 13 H 2.431605 1.076494 0.000000 14 C 3.309427 1.316121 2.073232 0.000000 15 H 3.685520 2.090794 3.040853 1.073343 0.000000 16 H 4.196591 2.092852 2.418824 1.073727 1.823824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8158480 2.9890902 2.0902470 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 224.0818715676 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 0.000028 0.000000 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688157113 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= 4.25D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.13D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-10 4.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.91D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 0.000315550 0.000726550 -0.000834057 2 1 0.000116124 0.000171945 -0.000007226 3 1 0.000052959 0.000065130 -0.000216773 4 6 -0.000847205 -0.000158182 -0.000249661 5 1 0.000034701 -0.000079098 -0.000019173 6 6 -0.003437683 -0.000576723 0.000024724 7 1 -0.000410323 0.000013495 0.000006654 8 1 -0.000358137 -0.000162272 0.000028647 9 6 -0.000315273 0.000726709 0.000834074 10 1 -0.000116057 0.000171998 0.000007224 11 1 -0.000052933 0.000065157 0.000216779 12 6 0.000847088 -0.000158469 0.000249623 13 1 -0.000034753 -0.000079076 0.000019169 14 6 0.003437517 -0.000578084 -0.000024705 15 1 0.000410350 0.000013328 -0.000006652 16 1 0.000358076 -0.000162409 -0.000028649 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437683 RMS 0.000782844 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 = 0.015487919 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.54066 # 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 -0.732430 -1.165211 -0.271030 2 1 0 -0.707688 -1.125044 -1.354155 3 1 0 -1.211116 -2.096128 0.014929 4 6 0 -1.508355 0.004328 0.280684 5 1 0 -1.932440 -0.133613 1.260537 6 6 0 -1.634691 1.164029 -0.328542 7 1 0 -1.211372 1.341613 -1.298918 8 1 0 -2.160349 1.986259 0.119170 9 6 0 0.731972 -1.165501 0.271032 10 1 0 0.707246 -1.125324 1.354156 11 1 0 1.210289 -2.096608 -0.014927 12 6 0 1.508360 0.003730 -0.280682 13 1 0 1.932398 -0.134382 -1.260531 14 6 0 1.635145 1.163385 0.328539 15 1 0 1.211889 1.341140 1.298911 16 1 0 2.161129 1.985407 -0.119174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084151 0.000000 3 H 1.085136 1.752380 0.000000 4 C 1.508068 2.142252 2.137964 0.000000 5 H 2.202253 3.052796 2.433785 1.076563 0.000000 6 C 2.498548 2.674148 3.305452 1.316064 2.073090 7 H 2.751382 2.518162 3.680252 2.090854 3.040895 8 H 3.481806 3.736458 4.192588 2.092662 2.418372 9 C 1.561507 2.171518 2.169619 2.527381 3.023739 10 H 2.171518 3.055649 2.533003 2.708753 2.821382 11 H 2.169619 2.533003 2.421590 3.448527 3.918788 12 C 2.527381 2.708753 3.448527 3.068501 3.772707 13 H 3.023744 2.821389 3.918792 3.772713 4.614408 14 C 3.374501 3.682015 4.338661 3.350716 3.908771 15 H 3.539334 4.099463 4.397087 3.197433 3.473208 16 H 4.280436 4.407970 5.296126 4.189233 4.811565 6 7 8 9 10 6 C 0.000000 7 H 1.073482 0.000000 8 H 1.073697 1.824034 0.000000 9 C 3.374506 3.539343 4.280441 0.000000 10 H 3.682021 4.099473 4.407975 1.084151 0.000000 11 H 4.338665 4.397094 5.296129 1.085136 1.752380 12 C 3.350724 3.197448 4.189239 1.508068 2.142252 13 H 3.908785 3.473230 4.811577 2.202253 3.052795 14 C 3.335204 3.283754 3.889310 2.498548 2.674150 15 H 3.283746 3.552592 3.630421 2.751382 2.518166 16 H 3.889312 3.630431 4.328046 3.481806 3.736459 11 12 13 14 15 11 H 0.000000 12 C 2.137965 0.000000 13 H 2.433783 1.076563 0.000000 14 C 3.305454 1.316064 2.073090 0.000000 15 H 3.680255 2.090854 3.040895 1.073482 0.000000 16 H 4.192590 2.092662 2.418371 1.073697 1.824034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8442898 2.9373222 2.0715387 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 223.7084400189 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.688679472 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= 4.26D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.91D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-05 7.92D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.84D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.43D-08. 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 0.000266388 0.000637043 -0.000707007 2 1 0.000096388 0.000147641 0.000004105 3 1 0.000050403 0.000064998 -0.000184886 4 6 -0.000711011 -0.000090778 -0.000228565 5 1 0.000040221 -0.000057700 -0.000022356 6 6 -0.002953418 -0.000554459 0.000004708 7 1 -0.000363639 -0.000000488 0.000011081 8 1 -0.000301633 -0.000145536 0.000022907 9 6 -0.000266147 0.000637177 0.000707020 10 1 -0.000096331 0.000147685 -0.000004107 11 1 -0.000050377 0.000065023 0.000184890 12 6 0.000710930 -0.000091015 0.000228537 13 1 -0.000040261 -0.000057676 0.000022355 14 6 0.002953251 -0.000555628 -0.000004694 15 1 0.000363656 -0.000000636 -0.000011081 16 1 0.000301579 -0.000145652 -0.000022908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953418 RMS 0.000673779 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 = 0.018287583 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 = 0.31431 NET REACTION COORDINATE UP TO THIS POINT = 7.85496 # 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 -0.729878 -1.159173 -0.277036 2 1 0 -0.697070 -1.109382 -1.359569 3 1 0 -1.208403 -2.093846 -0.003026 4 6 0 -1.514390 0.002362 0.279300 5 1 0 -1.929120 -0.140828 1.262473 6 6 0 -1.661503 1.159908 -0.329235 7 1 0 -1.248413 1.342932 -1.303140 8 1 0 -2.194878 1.974869 0.122557 9 6 0 0.729422 -1.159462 0.277038 10 1 0 0.696634 -1.109658 1.359570 11 1 0 1.207577 -2.094325 0.003028 12 6 0 1.514394 0.001763 -0.279298 13 1 0 1.929075 -0.141595 -1.262468 14 6 0 1.661957 1.159254 0.329232 15 1 0 1.248932 1.342444 1.303134 16 1 0 2.195654 1.974003 -0.122560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084174 0.000000 3 H 1.085211 1.752381 0.000000 4 C 1.508023 2.142400 2.137154 0.000000 5 H 2.201204 3.054692 2.436227 1.076631 0.000000 6 C 2.499758 2.672339 3.301307 1.316005 2.072936 7 H 2.753598 2.514161 3.674690 2.090930 3.040934 8 H 3.482545 3.735335 4.188478 2.092466 2.417893 9 C 1.560946 2.171605 2.169487 2.526763 3.012730 10 H 2.171605 3.055508 2.540563 2.700407 2.800472 11 H 2.169487 2.540563 2.415988 3.446959 3.904001 12 C 2.526763 2.700407 3.446959 3.079864 3.775603 13 H 3.012735 2.800478 3.904004 3.775609 4.610965 14 C 3.385784 3.682902 4.351094 3.380839 3.931538 15 H 3.559595 4.109545 4.421837 3.237284 3.507388 16 H 4.289451 4.405146 5.305591 4.220579 4.837829 6 7 8 9 10 6 C 0.000000 7 H 1.073608 0.000000 8 H 1.073669 1.824212 0.000000 9 C 3.385789 3.559602 4.289455 0.000000 10 H 3.682907 4.109554 4.405150 1.084174 0.000000 11 H 4.351098 4.421843 5.305594 1.085211 1.752381 12 C 3.380846 3.237297 4.220584 1.508023 2.142400 13 H 3.931550 3.507407 4.837840 2.201204 3.054692 14 C 3.388062 3.341950 3.947546 2.499758 2.672341 15 H 3.341943 3.609626 3.695071 2.753597 2.514164 16 H 3.947547 3.695081 4.397369 3.482545 3.735336 11 12 13 14 15 11 H 0.000000 12 C 2.137154 0.000000 13 H 2.436225 1.076631 0.000000 14 C 3.301309 1.316005 2.072936 0.000000 15 H 3.674693 2.090930 3.040934 1.073608 0.000000 16 H 4.188479 2.092466 2.417893 1.073669 1.824212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.8742708 2.8866287 2.0531142 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 223.3452473413 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 0.000026 0.000000 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689126875 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= 4.26D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.97D-05 7.71D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.76D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.42D-08. 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 0.000215581 0.000551771 -0.000574261 2 1 0.000076330 0.000123095 0.000012060 3 1 0.000046287 0.000062334 -0.000151417 4 6 -0.000594944 -0.000023278 -0.000203260 5 1 0.000042580 -0.000037045 -0.000024915 6 6 -0.002518102 -0.000532993 -0.000024229 7 1 -0.000319317 -0.000013896 0.000014359 8 1 -0.000252433 -0.000129371 0.000015266 9 6 -0.000215373 0.000551880 0.000574271 10 1 -0.000076282 0.000123130 -0.000012062 11 1 -0.000046263 0.000062357 0.000151420 12 6 0.000594898 -0.000023473 0.000203239 13 1 -0.000042608 -0.000037022 0.000024915 14 6 0.002517934 -0.000533991 0.000024240 15 1 0.000319327 -0.000014026 -0.000014361 16 1 0.000252385 -0.000129469 -0.000015267 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518102 RMS 0.000575148 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 = 0.021394006 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 8.16926 # 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 -0.727467 -1.153047 -0.282614 2 1 0 -0.687227 -1.094160 -1.364457 3 1 0 -1.205608 -2.091225 -0.019864 4 6 0 -1.520227 0.000733 0.278004 5 1 0 -1.924946 -0.146849 1.264764 6 6 0 -1.688434 1.155389 -0.330432 7 1 0 -1.286323 1.343001 -1.308177 8 1 0 -2.229117 1.963316 0.125225 9 6 0 0.727014 -1.153335 0.282616 10 1 0 0.686797 -1.094431 1.364459 11 1 0 1.204783 -2.091702 0.019866 12 6 0 1.520229 0.000132 -0.278002 13 1 0 1.924897 -0.147614 -1.264760 14 6 0 1.688887 1.154724 0.330429 15 1 0 1.286843 1.342498 1.308171 16 1 0 2.229888 1.962437 -0.125228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084191 0.000000 3 H 1.085280 1.752366 0.000000 4 C 1.507968 2.142511 2.136352 0.000000 5 H 2.200175 3.056493 2.438917 1.076696 0.000000 6 C 2.500924 2.670598 3.296980 1.315948 2.072779 7 H 2.755786 2.510346 3.668811 2.091020 3.040973 8 H 3.483246 3.734265 4.184247 2.092271 2.417409 9 C 1.560449 2.171734 2.169368 2.526259 3.001753 10 H 2.171734 3.055310 2.547772 2.692716 2.780117 11 H 2.169369 2.547772 2.410719 3.445373 3.889400 12 C 2.526259 2.692716 3.445373 3.090876 3.777693 13 H 3.001757 2.780123 3.889403 3.777698 4.606494 14 C 3.397116 3.684567 4.363140 3.410697 3.953083 15 H 3.579915 4.120339 4.445947 3.277380 3.540569 16 H 4.298484 4.403185 5.314689 4.251381 4.862491 6 7 8 9 10 6 C 0.000000 7 H 1.073721 0.000000 8 H 1.073642 1.824361 0.000000 9 C 3.397120 3.579922 4.298487 0.000000 10 H 3.684572 4.120347 4.403189 1.084191 0.000000 11 H 4.363143 4.445953 5.314691 1.085280 1.752366 12 C 3.410703 3.277391 4.251386 1.507968 2.142512 13 H 3.953093 3.540586 4.862500 2.200175 3.056492 14 C 3.441371 3.401816 4.005831 2.500924 2.670600 15 H 3.401809 3.669668 3.761217 2.755786 2.510348 16 H 4.005832 3.761225 4.466033 3.483246 3.734266 11 12 13 14 15 11 H 0.000000 12 C 2.136352 0.000000 13 H 2.438915 1.076696 0.000000 14 C 3.296982 1.315948 2.072779 0.000000 15 H 3.668814 2.091020 3.040973 1.073721 0.000000 16 H 4.184249 2.092271 2.417409 1.073642 1.824361 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9058634 2.8367951 2.0348857 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 222.9894625217 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 0.000013 0.000000 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723481. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689506172 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= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.85D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-05 7.50D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.35D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.68D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165829 0.000471022 -0.000444151 2 1 0.000057220 0.000099264 0.000016224 3 1 0.000040497 0.000057134 -0.000118244 4 6 -0.000492678 0.000043651 -0.000175853 5 1 0.000043680 -0.000017074 -0.000027148 6 6 -0.002125858 -0.000513229 -0.000057457 7 1 -0.000278285 -0.000026920 0.000017087 8 1 -0.000209377 -0.000113326 0.000007257 9 6 -0.000165651 0.000471107 0.000444159 10 1 -0.000057182 0.000099290 -0.000016225 11 1 -0.000040475 0.000057154 0.000118247 12 6 0.000492666 0.000043493 0.000175838 13 1 -0.000043698 -0.000017050 0.000027150 14 6 0.002125689 -0.000514074 0.000057464 15 1 0.000278287 -0.000027034 -0.000017090 16 1 0.000209334 -0.000113407 -0.000007257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002125858 RMS 0.000486426 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 = 0.025009624 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 8.48354 # 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 -0.725281 -1.146886 -0.287568 2 1 0 -0.678514 -1.079711 -1.368681 3 1 0 -1.202813 -2.088250 -0.035030 4 6 0 -1.525800 -0.000427 0.276879 5 1 0 -1.919723 -0.151246 1.267581 6 6 0 -1.715517 1.150409 -0.332351 7 1 0 -1.325248 1.341435 -1.314341 8 1 0 -2.263046 1.951689 0.126789 9 6 0 0.724830 -1.147172 0.287570 10 1 0 0.678090 -1.079978 1.368683 11 1 0 1.201989 -2.088726 0.035032 12 6 0 1.525802 -0.001031 -0.276878 13 1 0 1.919670 -0.152009 -1.267578 14 6 0 1.715967 1.149733 0.332348 15 1 0 1.325769 1.340917 1.314335 16 1 0 2.263813 1.950797 -0.126792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084206 0.000000 3 H 1.085348 1.752332 0.000000 4 C 1.507912 2.142572 2.135559 0.000000 5 H 2.199199 3.058189 2.441872 1.076760 0.000000 6 C 2.502026 2.668855 3.292443 1.315894 2.072629 7 H 2.757891 2.506625 3.662563 2.091123 3.041022 8 H 3.483903 3.733170 4.179879 2.092084 2.416944 9 C 1.560002 2.171887 2.169218 2.525960 2.990978 10 H 2.171887 3.055083 2.554372 2.686000 2.760687 11 H 2.169218 2.554372 2.405823 3.443881 3.875318 12 C 2.525960 2.686000 3.443881 3.101439 3.778830 13 H 2.990981 2.760691 3.875320 3.778834 4.600866 14 C 3.408584 3.687474 4.374790 3.440204 3.973090 15 H 3.600287 4.132211 4.469195 3.317675 3.572388 16 H 4.307687 4.402676 5.323516 4.281518 4.885165 6 7 8 9 10 6 C 0.000000 7 H 1.073827 0.000000 8 H 1.073615 1.824480 0.000000 9 C 3.408588 3.600292 4.307690 0.000000 10 H 3.687478 4.132217 4.402680 1.084206 0.000000 11 H 4.374792 4.469199 5.323518 1.085348 1.752331 12 C 3.440209 3.317685 4.281522 1.507912 2.142572 13 H 3.973100 3.572402 4.885173 2.199200 3.058189 14 C 3.495269 3.463715 4.064226 2.502026 2.668856 15 H 3.463710 3.733340 3.829217 2.757891 2.506627 16 H 4.064227 3.829224 4.533956 3.483903 3.733171 11 12 13 14 15 11 H 0.000000 12 C 2.135559 0.000000 13 H 2.441871 1.076760 0.000000 14 C 3.292444 1.315894 2.072629 0.000000 15 H 3.662566 2.091123 3.041023 1.073827 0.000000 16 H 4.179881 2.092084 2.416944 1.073615 1.824480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9390742 2.7877503 2.0168350 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 222.6397051071 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.689824336 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= 4.27D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.83D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-05 7.29D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.57D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.60D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.37D-08. 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 0.000119810 0.000395203 -0.000323713 2 1 0.000040118 0.000076943 0.000016694 3 1 0.000033201 0.000049646 -0.000087017 4 6 -0.000400189 0.000109753 -0.000148758 5 1 0.000045065 0.000002395 -0.000030214 6 6 -0.001773124 -0.000496561 -0.000090626 7 1 -0.000241534 -0.000039858 0.000020690 8 1 -0.000171866 -0.000097082 0.000000138 9 6 -0.000119661 0.000395266 0.000323719 10 1 -0.000040088 0.000076961 -0.000016695 11 1 -0.000033182 0.000049663 0.000087019 12 6 0.000400210 0.000109627 0.000148747 13 1 -0.000045073 0.000002419 0.000030218 14 6 0.001772954 -0.000497269 0.000090631 15 1 0.000241529 -0.000039957 -0.000020695 16 1 0.000171829 -0.000097148 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773124 RMS 0.000407721 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 = 0.029732450 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 8.79778 # 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 -0.723404 -1.140770 -0.291703 2 1 0 -0.671288 -1.066421 -1.372117 3 1 0 -1.200146 -2.084923 -0.047940 4 6 0 -1.530965 -0.000957 0.276016 5 1 0 -1.913049 -0.153473 1.271155 6 6 0 -1.742724 1.144900 -0.335230 7 1 0 -1.365394 1.337762 -1.322016 8 1 0 -2.296494 1.940130 0.126871 9 6 0 0.722955 -1.141056 0.291705 10 1 0 0.670868 -1.066685 1.372118 11 1 0 1.199324 -2.085397 0.047943 12 6 0 1.530966 -0.001562 -0.276015 13 1 0 1.912994 -0.154232 -1.271152 14 6 0 1.743173 1.144214 0.335227 15 1 0 1.365914 1.337228 1.322011 16 1 0 2.297257 1.939224 -0.126875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084222 0.000000 3 H 1.085416 1.752278 0.000000 4 C 1.507858 2.142568 2.134784 0.000000 5 H 2.198303 3.059792 2.445147 1.076825 0.000000 6 C 2.503038 2.667031 3.287656 1.315846 2.072499 7 H 2.759858 2.502876 3.655865 2.091241 3.041092 8 H 3.484503 3.731971 4.175354 2.091912 2.416523 9 C 1.559589 2.172047 2.169000 2.525911 2.980462 10 H 2.172047 3.054867 2.560091 2.680539 2.742404 11 H 2.169000 2.560092 2.401384 3.442584 3.862051 12 C 2.525911 2.680539 3.442584 3.111295 3.778631 13 H 2.980465 2.742407 3.862053 3.778634 4.593684 14 C 3.420262 3.692093 4.386031 3.469135 3.990979 15 H 3.620746 4.145606 4.491386 3.358088 3.602273 16 H 4.317166 4.404179 5.332149 4.310673 4.905155 6 7 8 9 10 6 C 0.000000 7 H 1.073928 0.000000 8 H 1.073587 1.824574 0.000000 9 C 3.420265 3.620750 4.317169 0.000000 10 H 3.692097 4.145611 4.404182 1.084222 0.000000 11 H 4.386033 4.491390 5.332151 1.085416 1.752278 12 C 3.469140 3.358096 4.310677 1.507858 2.142568 13 H 3.990986 3.602285 4.905161 2.198303 3.059792 14 C 3.549788 3.528045 4.122597 2.503038 2.667031 15 H 3.528041 3.801437 3.899370 2.759858 2.502878 16 H 4.122598 3.899376 4.600754 3.484503 3.731972 11 12 13 14 15 11 H 0.000000 12 C 2.134784 0.000000 13 H 2.445145 1.076825 0.000000 14 C 3.287657 1.315846 2.072499 0.000000 15 H 3.655867 2.091241 3.041093 1.073928 0.000000 16 H 4.175355 2.091912 2.416523 1.073587 1.824574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.9737988 2.7396100 1.9990327 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 222.2965101917 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 -0.000035 0.000000 Rot= 1.000000 0.000000 -0.000119 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723369. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690088738 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= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.80D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-05 7.08D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.31D-10 4.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.52D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.33D-08. 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 0.000079747 0.000324985 -0.000217956 2 1 0.000025729 0.000056736 0.000014077 3 1 0.000024853 0.000040361 -0.000058991 4 6 -0.000316632 0.000175036 -0.000124364 5 1 0.000047754 0.000021617 -0.000036234 6 6 -0.001458408 -0.000484703 -0.000120026 7 1 -0.000210010 -0.000053134 0.000027579 8 1 -0.000139769 -0.000080532 -0.000005287 9 6 -0.000079624 0.000325029 0.000217961 10 1 -0.000025707 0.000056748 -0.000014078 11 1 -0.000024837 0.000040373 0.000058993 12 6 0.000316685 0.000174940 0.000124357 13 1 -0.000047753 0.000021641 0.000036239 14 6 0.001458236 -0.000485288 0.000120030 15 1 0.000209998 -0.000053221 -0.000027585 16 1 0.000139738 -0.000080587 0.000005287 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458408 RMS 0.000339717 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 = 0.036954711 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 9.11196 # 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 -0.721919 -1.134819 -0.294826 2 1 0 -0.665898 -1.054743 -1.374653 3 1 0 -1.197777 -2.081259 -0.057983 4 6 0 -1.535493 -0.000666 0.275503 5 1 0 -1.904366 -0.152881 1.275733 6 6 0 -1.769941 1.138805 -0.339302 7 1 0 -1.406949 1.331448 -1.331607 8 1 0 -2.329117 1.928842 0.125122 9 6 0 0.721473 -1.135104 0.294828 10 1 0 0.665483 -1.055005 1.374655 11 1 0 1.196956 -2.081731 0.057987 12 6 0 1.535494 -0.001273 -0.275502 13 1 0 1.904310 -0.153636 -1.275731 14 6 0 1.770388 1.138108 0.339300 15 1 0 1.407469 1.330897 1.331602 16 1 0 2.329876 1.927923 -0.125125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084240 0.000000 3 H 1.085487 1.752212 0.000000 4 C 1.507806 2.142496 2.134041 0.000000 5 H 2.197507 3.061324 2.448818 1.076892 0.000000 6 C 2.503936 2.665055 3.282579 1.315806 2.072405 7 H 2.761640 2.498984 3.648621 2.091376 3.041197 8 H 3.485033 3.730603 4.170655 2.091758 2.416172 9 C 1.559190 2.172192 2.168687 2.526107 2.970179 10 H 2.172192 3.054712 2.564641 2.676576 2.725387 11 H 2.168687 2.564642 2.397539 3.441573 3.849879 12 C 2.526107 2.676576 3.441573 3.120027 3.776500 13 H 2.970181 2.725390 3.849881 3.776503 4.584319 14 C 3.432187 3.698881 4.396835 3.497103 4.005918 15 H 3.641335 4.161003 4.512323 3.398446 3.629458 16 H 4.326967 4.408206 5.340635 4.338322 4.921479 6 7 8 9 10 6 C 0.000000 7 H 1.074031 0.000000 8 H 1.073557 1.824645 0.000000 9 C 3.432190 3.641339 4.326969 0.000000 10 H 3.698884 4.161007 4.408208 1.084240 0.000000 11 H 4.396837 4.512326 5.340636 1.085487 1.752212 12 C 3.497106 3.398452 4.338325 1.507806 2.142496 13 H 4.005924 3.629467 4.921484 2.197507 3.061324 14 C 3.604779 3.595105 4.180559 2.503936 2.665055 15 H 3.595101 3.874743 3.971801 2.761640 2.498985 16 H 4.180560 3.971806 4.665709 3.485033 3.730604 11 12 13 14 15 11 H 0.000000 12 C 2.134041 0.000000 13 H 2.448817 1.076892 0.000000 14 C 3.282580 1.315806 2.072405 0.000000 15 H 3.648623 2.091376 3.041197 1.074031 0.000000 16 H 4.170656 2.091758 2.416172 1.073557 1.824645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0097750 2.6927044 1.9816464 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 221.9625367835 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.690307281 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= 4.28D-02 4.98D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.87D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.52D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.44D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047032 0.000261278 -0.000129780 2 1 0.000014330 0.000039108 0.000009574 3 1 0.000016254 0.000030147 -0.000035052 4 6 -0.000244108 0.000239101 -0.000104505 5 1 0.000052311 0.000040820 -0.000048178 6 6 -0.001181828 -0.000479081 -0.000142997 7 1 -0.000184543 -0.000067205 0.000040961 8 1 -0.000113127 -0.000063867 -0.000008826 9 6 -0.000046934 0.000261305 0.000129784 10 1 -0.000014315 0.000039115 -0.000009575 11 1 -0.000016242 0.000030155 0.000035053 12 6 0.000244191 0.000239031 0.000104500 13 1 -0.000052302 0.000040846 0.000048184 14 6 0.001181652 -0.000479558 0.000142999 15 1 0.000184524 -0.000067282 -0.000040969 16 1 0.000113103 -0.000063912 0.000008825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181828 RMS 0.000283569 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 = 0.049321000 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 = 0.31410 NET REACTION COORDINATE UP TO THIS POINT = 9.42607 # 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 -0.720904 -1.129184 -0.296762 2 1 0 -0.662652 -1.045169 -1.376199 3 1 0 -1.195898 -2.077297 -0.064571 4 6 0 -1.539114 0.000634 0.275406 5 1 0 -1.893085 -0.148815 1.281501 6 6 0 -1.796932 1.132095 -0.344748 7 1 0 -1.449968 1.321989 -1.343413 8 1 0 -2.360412 1.918085 0.121270 9 6 0 0.720459 -1.129468 0.296764 10 1 0 0.662241 -1.045429 1.376200 11 1 0 1.195079 -2.077769 0.064575 12 6 0 1.539115 0.000026 -0.275405 13 1 0 1.893030 -0.149565 -1.281499 14 6 0 1.797377 1.131388 0.344745 15 1 0 1.450485 1.321421 1.343409 16 1 0 2.361167 1.917154 -0.121274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084267 0.000000 3 H 1.085565 1.752143 0.000000 4 C 1.507758 2.142355 2.133350 0.000000 5 H 2.196827 3.062806 2.452963 1.076967 0.000000 6 C 2.504701 2.662886 3.277185 1.315775 2.072356 7 H 2.763198 2.494871 3.640760 2.091530 3.041346 8 H 3.485482 3.729031 4.165778 2.091627 2.415906 9 C 1.558781 2.172305 2.168263 2.526510 2.960067 10 H 2.172304 3.054675 2.567733 2.674314 2.709718 11 H 2.168263 2.567733 2.394462 3.440933 3.839079 12 C 2.526510 2.674314 3.440933 3.127121 3.771751 13 H 2.960069 2.709720 3.839080 3.771753 4.572049 14 C 3.444337 3.708206 4.407141 3.523575 4.016956 15 H 3.662042 4.178799 4.531781 3.438431 3.653065 16 H 4.337065 4.415164 5.348978 4.363782 4.933017 6 7 8 9 10 6 C 0.000000 7 H 1.074140 0.000000 8 H 1.073527 1.824701 0.000000 9 C 3.444338 3.662045 4.337066 0.000000 10 H 3.708208 4.178802 4.415166 1.084267 0.000000 11 H 4.407143 4.531783 5.348979 1.085565 1.752143 12 C 3.523578 3.438436 4.363784 1.507758 2.142355 13 H 4.016961 3.653072 4.933022 2.196827 3.062806 14 C 3.659845 3.664895 4.237457 2.504700 2.662887 15 H 3.664892 3.953686 4.046302 2.763198 2.494871 16 H 4.237458 4.046306 4.727805 3.485482 3.729032 11 12 13 14 15 11 H 0.000000 12 C 2.133350 0.000000 13 H 2.452962 1.076967 0.000000 14 C 3.277186 1.315775 2.072356 0.000000 15 H 3.640762 2.091530 3.041346 1.074140 0.000000 16 H 4.165779 2.091627 2.415906 1.073527 1.824701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0465589 2.6475692 1.9649269 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 221.6423580498 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.690488300 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699206. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.75D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.66D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 4.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.36D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022093 0.000204961 -0.000060294 2 1 0.000005752 0.000024438 0.000005115 3 1 0.000008569 0.000020455 -0.000015828 4 6 -0.000186086 0.000300254 -0.000089941 5 1 0.000058859 0.000059880 -0.000069141 6 6 -0.000944500 -0.000479774 -0.000158334 7 1 -0.000165613 -0.000082194 0.000064045 8 1 -0.000091792 -0.000047776 -0.000011049 9 6 -0.000022016 0.000204976 0.000060297 10 1 -0.000005743 0.000024441 -0.000005115 11 1 -0.000008561 0.000020460 0.000015829 12 6 0.000186197 0.000300203 0.000089938 13 1 -0.000058842 0.000059908 0.000069148 14 6 0.000944320 -0.000480157 0.000158336 15 1 0.000165587 -0.000082264 -0.000064053 16 1 0.000091774 -0.000047812 0.000011049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944500 RMS 0.000240547 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 = 0.070607276 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 = 0.31402 NET REACTION COORDINATE UP TO THIS POINT = 9.74009 # 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 -0.720401 -1.124019 -0.297409 2 1 0 -0.661729 -1.038119 -1.376711 3 1 0 -1.194671 -2.073101 -0.067293 4 6 0 -1.541586 0.003081 0.275740 5 1 0 -1.878804 -0.140800 1.288466 6 6 0 -1.823365 1.124794 -0.351610 7 1 0 -1.494249 1.309070 -1.357467 8 1 0 -2.389824 1.908121 0.115214 9 6 0 0.719958 -1.124303 0.297411 10 1 0 0.661320 -1.038378 1.376713 11 1 0 1.193854 -2.073573 0.067297 12 6 0 1.541588 0.002473 -0.275739 13 1 0 1.878751 -0.141545 -1.288465 14 6 0 1.823807 1.124077 0.351607 15 1 0 1.494762 1.308485 1.357463 16 1 0 2.390575 1.907178 -0.115218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084304 0.000000 3 H 1.085653 1.752082 0.000000 4 C 1.507713 2.142158 2.132735 0.000000 5 H 2.196273 3.064249 2.457623 1.077048 0.000000 6 C 2.505320 2.660532 3.271487 1.315753 2.072354 7 H 2.764505 2.490534 3.632269 2.091701 3.041540 8 H 3.485843 3.727262 4.160748 2.091519 2.415727 9 C 1.558347 2.172366 2.167725 2.527063 2.950091 10 H 2.172366 3.054801 2.569146 2.673869 2.695490 11 H 2.167725 2.569146 2.392314 3.440722 3.829894 12 C 2.527063 2.673869 3.440722 3.132106 3.763821 13 H 2.950092 2.695491 3.829895 3.763822 4.556292 14 C 3.456610 3.720224 4.416858 3.547993 4.023301 15 H 3.682747 4.199133 4.549517 3.477587 3.672348 16 H 4.347358 4.425235 5.357137 4.386379 4.938840 6 7 8 9 10 6 C 0.000000 7 H 1.074255 0.000000 8 H 1.073499 1.824748 0.000000 9 C 3.456611 3.682749 4.347359 0.000000 10 H 3.720225 4.199135 4.425236 1.084304 0.000000 11 H 4.416859 4.549519 5.357137 1.085653 1.752082 12 C 3.547995 3.477591 4.386381 1.507713 2.142158 13 H 4.023304 3.672353 4.938843 2.196273 3.064249 14 C 3.714347 3.736931 4.292469 2.505320 2.660532 15 H 3.736929 4.037950 4.122227 2.764505 2.490534 16 H 4.292469 4.122229 4.785949 3.485843 3.727262 11 12 13 14 15 11 H 0.000000 12 C 2.132735 0.000000 13 H 2.457622 1.077048 0.000000 14 C 3.271488 1.315753 2.072354 0.000000 15 H 3.632270 2.091701 3.041540 1.074255 0.000000 16 H 4.160749 2.091519 2.415727 1.073499 1.824748 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.0835935 2.6048375 1.9491503 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 221.3414544704 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.690640140 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= 4.29D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.73D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.36D-10 4.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004321 0.000156612 -0.000009194 2 1 -0.000000545 0.000012998 0.000003076 3 1 0.000003174 0.000013265 -0.000001710 4 6 -0.000144861 0.000354561 -0.000080220 5 1 0.000066921 0.000077885 -0.000100315 6 6 -0.000747633 -0.000484296 -0.000166387 7 1 -0.000152869 -0.000097338 0.000097851 8 1 -0.000075034 -0.000033489 -0.000013074 9 6 -0.000004262 0.000156619 0.000009195 10 1 0.000000550 0.000012998 -0.000003076 11 1 -0.000003169 0.000013267 0.000001711 12 6 0.000144997 0.000354523 0.000080218 13 1 -0.000066895 0.000077916 0.000100323 14 6 0.000747447 -0.000484601 0.000166388 15 1 0.000152836 -0.000097403 -0.000097860 16 1 0.000075021 -0.000033518 0.000013074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747633 RMS 0.000211077 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 = 0.103580528 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 = 0.31398 NET REACTION COORDINATE UP TO THIS POINT = 10.05407 # 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 -0.720402 -1.119429 -0.296788 2 1 0 -0.663074 -1.033772 -1.376232 3 1 0 -1.194170 -2.068741 -0.066115 4 6 0 -1.542796 0.006698 0.276441 5 1 0 -1.861494 -0.128756 1.296391 6 6 0 -1.848911 1.116980 -0.359742 7 1 0 -1.539360 1.292716 -1.373434 8 1 0 -2.416943 1.899123 0.107097 9 6 0 0.719961 -1.119713 0.296790 10 1 0 0.662666 -1.034031 1.376235 11 1 0 1.193354 -2.069212 0.066119 12 6 0 1.542799 0.006089 -0.276441 13 1 0 1.861445 -0.129493 -1.296390 14 6 0 1.849350 1.116253 0.359739 15 1 0 1.539867 1.292112 1.373431 16 1 0 2.417691 1.898170 -0.107101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084354 0.000000 3 H 1.085752 1.752036 0.000000 4 C 1.507676 2.141920 2.132213 0.000000 5 H 2.195847 3.065645 2.462780 1.077132 0.000000 6 C 2.505798 2.658044 3.265536 1.315737 2.072388 7 H 2.765557 2.486047 3.623207 2.091875 3.041762 8 H 3.486120 3.725345 4.155613 2.091431 2.415623 9 C 1.557877 2.172366 2.167083 2.527703 2.940256 10 H 2.172366 3.055104 2.568820 2.675206 2.682775 11 H 2.167083 2.568820 2.391183 3.440952 3.822438 12 C 2.527703 2.675206 3.440952 3.134737 3.752492 13 H 2.940257 2.682776 3.822439 3.752493 4.536825 14 C 3.468851 3.734766 4.425895 3.569973 4.024640 15 H 3.703239 4.221769 4.565368 3.515464 3.687012 16 H 4.357696 4.438253 5.365034 4.405704 4.938587 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.073474 1.824789 0.000000 9 C 3.468852 3.703241 4.357696 0.000000 10 H 3.734767 4.221771 4.438253 1.084354 0.000000 11 H 4.425896 4.565369 5.365035 1.085752 1.752036 12 C 3.569974 3.515467 4.405705 1.507676 2.141920 13 H 4.024642 3.687016 4.938589 2.195847 3.065645 14 C 3.767597 3.810300 4.344879 2.505798 2.658044 15 H 3.810299 4.126368 4.198620 2.765557 2.486047 16 H 4.344879 4.198622 4.839376 3.486120 3.725345 11 12 13 14 15 11 H 0.000000 12 C 2.132213 0.000000 13 H 2.462780 1.077132 0.000000 14 C 3.265536 1.315737 2.072388 0.000000 15 H 3.623208 2.091876 3.041762 1.074373 0.000000 16 H 4.155613 2.091431 2.415623 1.073474 1.824789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1204095 2.5650103 1.9345159 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 221.0643323078 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.690770403 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= 4.30D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.71D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.24D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.36D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.40D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.19D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007691 0.000116482 0.000025266 2 1 -0.000005223 0.000004795 0.000005077 3 1 0.000000960 0.000010145 0.000007382 4 6 -0.000119579 0.000397057 -0.000074171 5 1 0.000075132 0.000093122 -0.000138982 6 6 -0.000591061 -0.000488270 -0.000168500 7 1 -0.000144686 -0.000110831 0.000139237 8 1 -0.000061735 -0.000022337 -0.000015890 9 6 0.000007735 0.000116482 -0.000025265 10 1 0.000005225 0.000004794 -0.000005076 11 1 -0.000000956 0.000010145 -0.000007382 12 6 0.000119734 0.000397026 0.000074171 13 1 -0.000075099 0.000093156 0.000138989 14 6 0.000590871 -0.000488513 0.000168500 15 1 0.000144647 -0.000110892 -0.000139246 16 1 0.000061727 -0.000022361 0.000015890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591061 RMS 0.000193533 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 = 0.146722262 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 = 0.31401 NET REACTION COORDINATE UP TO THIS POINT = 10.36808 # 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 -0.720836 -1.115423 -0.295064 2 1 0 -0.666379 -1.031966 -1.374890 3 1 0 -1.194347 -2.064267 -0.061447 4 6 0 -1.542801 0.011379 0.277380 5 1 0 -1.841504 -0.113038 1.304841 6 6 0 -1.873390 1.108756 -0.368840 7 1 0 -1.584815 1.273292 -1.390686 8 1 0 -2.441691 1.891100 0.097285 9 6 0 0.720396 -1.115706 0.295067 10 1 0 0.665972 -1.032226 1.374892 11 1 0 1.193533 -2.064737 0.061451 12 6 0 1.542806 0.010770 -0.277380 13 1 0 1.841461 -0.113767 -1.304841 14 6 0 1.873826 1.108018 0.368838 15 1 0 1.585315 1.272670 1.390683 16 1 0 2.442436 1.890137 -0.097289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084414 0.000000 3 H 1.085861 1.752007 0.000000 4 C 1.507648 2.141654 2.131790 0.000000 5 H 2.195534 3.066971 2.468370 1.077209 0.000000 6 C 2.506151 2.655504 3.259396 1.315723 2.072440 7 H 2.766370 2.481529 3.613674 2.092040 3.041984 8 H 3.486324 3.723352 4.150420 2.091360 2.415571 9 C 1.557371 2.172306 2.166359 2.528378 2.930584 10 H 2.172306 3.055563 2.566898 2.678120 2.671564 11 H 2.166359 2.566898 2.391040 3.441571 3.816622 12 C 2.528378 2.678120 3.441571 3.135080 3.737955 13 H 2.930585 2.671565 3.816622 3.737956 4.513831 14 C 3.480909 3.751368 4.434210 3.589474 4.021288 15 H 3.723314 4.246160 4.579339 3.551818 3.697384 16 H 4.367927 4.453727 5.372595 4.421789 4.932628 6 7 8 9 10 6 C 0.000000 7 H 1.074484 0.000000 8 H 1.073453 1.824824 0.000000 9 C 3.480909 3.723315 4.367928 0.000000 10 H 3.751369 4.246161 4.453727 1.084414 0.000000 11 H 4.434211 4.579340 5.372596 1.085861 1.752007 12 C 3.589475 3.551820 4.421790 1.507648 2.141654 13 H 4.021290 3.697386 4.932630 2.195534 3.066971 14 C 3.819136 3.883998 4.394388 2.506151 2.655504 15 H 3.883997 4.217314 4.274589 2.766370 2.481530 16 H 4.394388 4.274590 4.888001 3.486324 3.723352 11 12 13 14 15 11 H 0.000000 12 C 2.131790 0.000000 13 H 2.468370 1.077209 0.000000 14 C 3.259396 1.315723 2.072440 0.000000 15 H 3.613674 2.092040 3.041984 1.074484 0.000000 16 H 4.150420 2.091360 2.415571 1.073453 1.824824 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1568567 2.5282285 1.9210544 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 220.8126681388 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.690885217 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= 4.31D-02 4.97D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.70D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.18D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 4.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015539 0.000084610 0.000046204 2 1 -0.000008738 -0.000000546 0.000010706 3 1 0.000001637 0.000011055 0.000012229 4 6 -0.000106589 0.000424908 -0.000070835 5 1 0.000081618 0.000103964 -0.000179200 6 6 -0.000471671 -0.000488235 -0.000166037 7 1 -0.000138593 -0.000120717 0.000181816 8 1 -0.000050988 -0.000014904 -0.000019624 9 6 0.000015571 0.000084606 -0.000046204 10 1 0.000008738 -0.000000549 -0.000010706 11 1 -0.000001632 0.000011055 -0.000012229 12 6 0.000106756 0.000424878 0.000070835 13 1 -0.000081580 0.000104000 0.000179206 14 6 0.000471479 -0.000488428 0.000166037 15 1 0.000138548 -0.000120775 -0.000181824 16 1 0.000050982 -0.000014923 0.000019624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488428 RMS 0.000184276 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 = 0.193879460 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 = 0.31409 NET REACTION COORDINATE UP TO THIS POINT = 10.68217 # 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 -0.721598 -1.111918 -0.292486 2 1 0 -0.671191 -1.032283 -1.372863 3 1 0 -1.195068 -2.059696 -0.053987 4 6 0 -1.541791 0.016942 0.278396 5 1 0 -1.819395 -0.094274 1.313329 6 6 0 -1.896824 1.100208 -0.378551 7 1 0 -1.630264 1.251342 -1.408517 8 1 0 -2.464322 1.883907 0.086235 9 6 0 0.721159 -1.112202 0.292489 10 1 0 0.670785 -1.032545 1.372865 11 1 0 1.194257 -2.060167 0.053991 12 6 0 1.541797 0.016333 -0.278395 13 1 0 1.819359 -0.094994 -1.313328 14 6 0 1.897257 1.099461 0.378548 15 1 0 1.630756 1.250703 1.408514 16 1 0 2.465064 1.882936 -0.086239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084479 0.000000 3 H 1.085975 1.751987 0.000000 4 C 1.507629 2.141371 2.131459 0.000000 5 H 2.195314 3.068201 2.474312 1.077274 0.000000 6 C 2.506404 2.652988 3.253121 1.315710 2.072495 7 H 2.766984 2.477102 3.603765 2.092187 3.042186 8 H 3.486472 3.721350 4.145199 2.091303 2.415551 9 C 1.556838 2.172193 2.165576 2.529052 2.921080 10 H 2.172193 3.056128 2.563660 2.682307 2.661746 11 H 2.165576 2.563660 2.391763 3.442483 3.812187 12 C 2.529052 2.682307 3.442483 3.133454 3.720677 13 H 2.921081 2.661747 3.812187 3.720677 4.487746 14 C 3.492690 3.769443 4.441828 3.606789 4.014015 15 H 3.742853 4.271656 4.591616 3.586696 3.704264 16 H 4.377956 4.471017 5.379773 4.435062 4.921863 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073436 1.824849 0.000000 9 C 3.492690 3.742854 4.377956 0.000000 10 H 3.769443 4.271657 4.471018 1.084479 0.000000 11 H 4.441828 4.591617 5.379773 1.085975 1.751987 12 C 3.606790 3.586697 4.435063 1.507629 2.141371 13 H 4.014017 3.704266 4.921864 2.195314 3.068201 14 C 3.868882 3.957282 4.441190 2.506404 2.652988 15 H 3.957281 4.309283 4.349602 2.766984 2.477102 16 H 4.441190 4.349603 4.932402 3.486472 3.721350 11 12 13 14 15 11 H 0.000000 12 C 2.131459 0.000000 13 H 2.474312 1.077274 0.000000 14 C 3.253121 1.315710 2.072495 0.000000 15 H 3.603766 2.092187 3.042186 1.074582 0.000000 16 H 4.145199 2.091303 2.415551 1.073436 1.824849 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1931654 2.4942440 1.9086273 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 220.5849352761 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.690988940 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= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.68D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 4.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 2.09D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020479 0.000060606 0.000057396 2 1 -0.000011270 -0.000003684 0.000017965 3 1 0.000003979 0.000014456 0.000014088 4 6 -0.000101622 0.000439317 -0.000069795 5 1 0.000085004 0.000109899 -0.000215447 6 6 -0.000383145 -0.000483673 -0.000159934 7 1 -0.000132463 -0.000126105 0.000219858 8 1 -0.000042368 -0.000010699 -0.000023620 9 6 0.000020502 0.000060599 -0.000057396 10 1 0.000011268 -0.000003688 -0.000017965 11 1 -0.000003973 0.000014457 -0.000014088 12 6 0.000101796 0.000439285 0.000069794 13 1 -0.000084963 0.000109935 0.000215453 14 6 0.000382954 -0.000483830 0.000159935 15 1 0.000132416 -0.000126160 -0.000219864 16 1 0.000042364 -0.000010716 0.000023620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483830 RMS 0.000179441 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 = 0.238431713 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 = 0.31418 NET REACTION COORDINATE UP TO THIS POINT = 10.99635 # 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 -0.722580 -1.108789 -0.289309 2 1 0 -0.677053 -1.034217 -1.370328 3 1 0 -1.196176 -2.055020 -0.044479 4 6 0 -1.540000 0.023193 0.279342 5 1 0 -1.795739 -0.073125 1.321430 6 6 0 -1.919376 1.091390 -0.388562 7 1 0 -1.675545 1.227401 -1.426324 8 1 0 -2.485272 1.877324 0.074365 9 6 0 0.722143 -1.109073 0.289311 10 1 0 0.676645 -1.034481 1.370330 11 1 0 1.195367 -2.055491 0.044483 12 6 0 1.540009 0.022585 -0.279342 13 1 0 1.795710 -0.073836 -1.321429 14 6 0 1.919806 1.090635 0.388560 15 1 0 1.676027 1.226744 1.426322 16 1 0 2.486011 1.876345 -0.074369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084544 0.000000 3 H 1.086088 1.751971 0.000000 4 C 1.507621 2.141075 2.131207 0.000000 5 H 2.195164 3.069318 2.480542 1.077324 0.000000 6 C 2.506583 2.650554 3.246738 1.315700 2.072548 7 H 2.767441 2.472860 3.593546 2.092316 3.042362 8 H 3.486576 3.719391 4.139954 2.091257 2.415549 9 C 1.556286 2.172039 2.164759 2.529707 2.911733 10 H 2.172039 3.056748 2.559423 2.687461 2.653164 11 H 2.164759 2.559423 2.393197 3.443591 3.808816 12 C 2.529707 2.687461 3.443591 3.130270 3.701195 13 H 2.911733 2.653164 3.808816 3.701195 4.459059 14 C 3.504165 3.788450 4.448821 3.622377 4.003730 15 H 3.761837 4.297695 4.602476 3.620350 3.708614 16 H 4.387742 4.489527 5.386560 4.446128 4.907348 6 7 8 9 10 6 C 0.000000 7 H 1.074664 0.000000 8 H 1.073421 1.824863 0.000000 9 C 3.504165 3.761838 4.387742 0.000000 10 H 3.788451 4.297695 4.489528 1.084544 0.000000 11 H 4.448821 4.602476 5.386560 1.086088 1.751971 12 C 3.622378 3.620350 4.446128 1.507621 2.141075 13 H 4.003730 3.708615 4.907349 2.195164 3.069318 14 C 3.917044 4.029771 4.485789 2.506583 2.650554 15 H 4.029770 4.401207 4.423511 2.767441 2.472860 16 H 4.485789 4.423512 4.973507 3.486576 3.719391 11 12 13 14 15 11 H 0.000000 12 C 2.131207 0.000000 13 H 2.480542 1.077324 0.000000 14 C 3.246738 1.315700 2.072548 0.000000 15 H 3.593546 2.092316 3.042362 1.074664 0.000000 16 H 4.139954 2.091257 2.415549 1.073421 1.824863 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2298097 2.4625874 1.8970051 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 220.3776086172 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.691084375 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698824. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-03 9.66D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 5.07D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 4.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023356 0.000043379 0.000062244 2 1 -0.000012902 -0.000005313 0.000024908 3 1 0.000006751 0.000018599 0.000014161 4 6 -0.000101471 0.000443991 -0.000070825 5 1 0.000084978 0.000111541 -0.000245184 6 6 -0.000317520 -0.000476062 -0.000150862 7 1 -0.000125216 -0.000127348 0.000250860 8 1 -0.000035650 -0.000008686 -0.000027148 9 6 0.000023373 0.000043370 -0.000062244 10 1 0.000012900 -0.000005318 -0.000024908 11 1 -0.000006743 0.000018602 -0.000014161 12 6 0.000101646 0.000443957 0.000070825 13 1 -0.000084936 0.000111577 0.000245188 14 6 0.000317332 -0.000476191 0.000150863 15 1 0.000125168 -0.000127399 -0.000250865 16 1 0.000035647 -0.000008700 0.000027149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476191 RMS 0.000176430 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 = 0.277071148 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 = 0.31424 NET REACTION COORDINATE UP TO THIS POINT = 11.31059 # 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 -0.723697 -1.105912 -0.285741 2 1 0 -0.683588 -1.037318 -1.367433 3 1 0 -1.197533 -2.050215 -0.033554 4 6 0 -1.537647 0.029971 0.280106 5 1 0 -1.771008 -0.050146 1.328831 6 6 0 -1.941253 1.082328 -0.398646 7 1 0 -1.720614 1.201892 -1.443667 8 1 0 -2.504991 1.871133 0.061994 9 6 0 0.723261 -1.106196 0.285744 10 1 0 0.683179 -1.037584 1.367435 11 1 0 1.196725 -2.050687 0.033559 12 6 0 1.537659 0.029365 -0.280106 13 1 0 1.770988 -0.050846 -1.328831 14 6 0 1.941679 1.081564 0.398643 15 1 0 1.721087 1.201217 1.443665 16 1 0 2.505728 1.870145 -0.061997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084606 0.000000 3 H 1.086199 1.751951 0.000000 4 C 1.507623 2.140772 2.131018 0.000000 5 H 2.195073 3.070314 2.487016 1.077358 0.000000 6 C 2.506708 2.648239 3.240253 1.315696 2.072597 7 H 2.767778 2.468865 3.583048 2.092432 3.042513 8 H 3.486649 3.717506 4.134676 2.091220 2.415558 9 C 1.555726 2.171857 2.163925 2.530339 2.902525 10 H 2.171857 3.057378 2.554461 2.693330 2.645668 11 H 2.163926 2.554461 2.395198 3.444810 3.806223 12 C 2.530339 2.693331 3.444810 3.125915 3.679983 13 H 2.902525 2.645668 3.806223 3.679983 4.428194 14 C 3.515347 3.807980 4.455277 3.636703 3.991248 15 H 3.780299 4.323861 4.612194 3.653086 3.711310 16 H 4.397291 4.508796 5.392975 4.455576 4.890030 6 7 8 9 10 6 C 0.000000 7 H 1.074731 0.000000 8 H 1.073407 1.824869 0.000000 9 C 3.515347 3.780299 4.397291 0.000000 10 H 3.807980 4.323861 4.508796 1.084606 0.000000 11 H 4.455277 4.612194 5.392975 1.086199 1.751951 12 C 3.636703 3.653086 4.455576 1.507623 2.140772 13 H 3.991248 3.711311 4.890030 2.195073 3.070314 14 C 3.963942 4.101339 4.528756 2.506708 2.648239 15 H 4.101339 4.492438 4.496392 2.767778 2.468865 16 H 4.528756 4.496392 5.012253 3.486649 3.717506 11 12 13 14 15 11 H 0.000000 12 C 2.131018 0.000000 13 H 2.487016 1.077358 0.000000 14 C 3.240253 1.315696 2.072597 0.000000 15 H 3.583049 2.092432 3.042513 1.074731 0.000000 16 H 4.134676 2.091220 2.415558 1.073407 1.824869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2673241 2.4327617 1.8859522 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 220.1867111961 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.691173172 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698782. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.64D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-05 6.32D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-07 4.95D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.61D-10 4.26D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 2.10D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024757 0.000031356 0.000063185 2 1 -0.000013760 -0.000005978 0.000030558 3 1 0.000009246 0.000022410 0.000013271 4 6 -0.000104243 0.000442561 -0.000073573 5 1 0.000081982 0.000109932 -0.000268483 6 6 -0.000267157 -0.000466911 -0.000139365 7 1 -0.000116603 -0.000125362 0.000275048 8 1 -0.000030522 -0.000007917 -0.000029838 9 6 0.000024770 0.000031347 -0.000063185 10 1 0.000013757 -0.000005983 -0.000030558 11 1 -0.000009238 0.000022413 -0.000013271 12 6 0.000104418 0.000442524 0.000073573 13 1 -0.000081940 0.000109965 0.000268486 14 6 0.000266972 -0.000467019 0.000139366 15 1 0.000116555 -0.000125410 -0.000275051 16 1 0.000030519 -0.000007928 0.000029838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467019 RMS 0.000173949 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 = 0.309862799 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 11.62487 # 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 -0.724886 -1.103183 -0.281939 2 1 0 -0.690522 -1.041234 -1.364287 3 1 0 -1.199035 -2.045259 -0.021682 4 6 0 -1.534903 0.037159 0.280608 5 1 0 -1.745558 -0.025747 1.335320 6 6 0 -1.962641 1.073031 -0.408646 7 1 0 -1.765483 1.175122 -1.460251 8 1 0 -2.523857 1.865153 0.049340 9 6 0 0.724451 -1.103468 0.281941 10 1 0 0.690112 -1.041504 1.364289 11 1 0 1.198229 -2.045732 0.021686 12 6 0 1.534917 0.036553 -0.280608 13 1 0 1.745548 -0.026438 -1.335320 14 6 0 1.963064 1.072258 0.408644 15 1 0 1.765945 1.174429 1.460249 16 1 0 2.524592 1.864159 -0.049344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084664 0.000000 3 H 1.086305 1.751925 0.000000 4 C 1.507636 2.140465 2.130880 0.000000 5 H 2.195032 3.071188 2.493706 1.077381 0.000000 6 C 2.506791 2.646064 3.233662 1.315699 2.072644 7 H 2.768021 2.465154 3.572282 2.092539 3.042647 8 H 3.486699 3.715717 4.129349 2.091191 2.415574 9 C 1.555165 2.171656 2.163089 2.530950 2.893447 10 H 2.171656 3.057987 2.548984 2.699735 2.639146 11 H 2.163089 2.548984 2.397656 3.446082 3.804189 12 C 2.530950 2.699735 3.446082 3.120698 3.657407 13 H 2.893447 2.639146 3.804189 3.657407 4.395468 14 C 3.526262 3.827748 4.461274 3.650150 3.977213 15 H 3.798286 4.349874 4.620998 3.685178 3.713043 16 H 4.406623 4.528504 5.399047 4.463888 4.870649 6 7 8 9 10 6 C 0.000000 7 H 1.074787 0.000000 8 H 1.073393 1.824867 0.000000 9 C 3.526262 3.798286 4.406623 0.000000 10 H 3.827748 4.349874 4.528504 1.084664 0.000000 11 H 4.461274 4.620998 5.399047 1.086305 1.751925 12 C 3.650150 3.685178 4.463888 1.507636 2.140465 13 H 3.977213 3.713044 4.870649 2.195032 3.071188 14 C 4.009878 4.171979 4.570585 2.506791 2.646064 15 H 4.171979 4.582609 4.568388 2.768021 2.465154 16 H 4.570585 4.568389 5.049414 3.486699 3.715717 11 12 13 14 15 11 H 0.000000 12 C 2.130880 0.000000 13 H 2.493706 1.077381 0.000000 14 C 3.233662 1.315699 2.072644 0.000000 15 H 3.572283 2.092539 3.042647 1.074787 0.000000 16 H 4.129349 2.091191 2.415574 1.073393 1.824867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3061902 2.4043498 1.8752725 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 220.0087640006 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.691256180 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= 4.33D-02 4.96D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.62D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 4.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.66D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 2.09D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025097 0.000022943 0.000061673 2 1 -0.000013996 -0.000006032 0.000034749 3 1 0.000011240 0.000025489 0.000011859 4 6 -0.000108977 0.000437354 -0.000077545 5 1 0.000076668 0.000105976 -0.000286547 6 6 -0.000225820 -0.000456869 -0.000125820 7 1 -0.000106711 -0.000121011 0.000293783 8 1 -0.000026567 -0.000007768 -0.000031634 9 6 0.000025106 0.000022933 -0.000061673 10 1 0.000013994 -0.000006037 -0.000034748 11 1 -0.000011230 0.000025494 -0.000011859 12 6 0.000109149 0.000437313 0.000077545 13 1 -0.000076627 0.000106007 0.000286549 14 6 0.000225639 -0.000456959 0.000125821 15 1 0.000106664 -0.000121055 -0.000293785 16 1 0.000026564 -0.000007778 0.000031634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456959 RMS 0.000171436 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 = 0.000000479 at pt 23 Maximum DWI gradient std dev = 0.338614438 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 11.93915 # 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 -0.726104 -1.100526 -0.278009 2 1 0 -0.697666 -1.045716 -1.360968 3 1 0 -1.200610 -2.040132 -0.009192 4 6 0 -1.531896 0.044671 0.280796 5 1 0 -1.719650 -0.000222 1.340753 6 6 0 -1.983684 1.063501 -0.418463 7 1 0 -1.810168 1.147301 -1.475883 8 1 0 -2.542155 1.859252 0.036546 9 6 0 0.725670 -1.100812 0.278011 10 1 0 0.697254 -1.045988 1.360970 11 1 0 1.199806 -2.040605 0.009196 12 6 0 1.531913 0.044067 -0.280796 13 1 0 1.719650 -0.000903 -1.340753 14 6 0 1.984103 1.062720 0.418461 15 1 0 1.810620 1.146591 1.475880 16 1 0 2.542888 1.858250 -0.036550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084718 0.000000 3 H 1.086406 1.751889 0.000000 4 C 1.507661 2.140157 2.130786 0.000000 5 H 2.195038 3.071938 2.500597 1.077393 0.000000 6 C 2.506840 2.644041 3.226956 1.315709 2.072694 7 H 2.768181 2.461745 3.561247 2.092642 3.042768 8 H 3.486729 3.714031 4.123959 2.091169 2.415598 9 C 1.554608 2.171445 2.162259 2.531549 2.884495 10 H 2.171445 3.058553 2.543139 2.706551 2.633526 11 H 2.162259 2.543139 2.400487 3.447367 3.802556 12 C 2.531549 2.706551 3.447367 3.114854 3.633738 13 H 2.884495 2.633526 3.802556 3.633738 4.361108 14 C 3.536937 3.847564 4.466875 3.663007 3.962102 15 H 3.815840 4.375547 4.629055 3.716836 3.714330 16 H 4.415764 4.548438 5.404805 4.471425 4.849754 6 7 8 9 10 6 C 0.000000 7 H 1.074833 0.000000 8 H 1.073380 1.824862 0.000000 9 C 3.536937 3.815840 4.415764 0.000000 10 H 3.847564 4.375548 4.548438 1.084718 0.000000 11 H 4.466875 4.629056 5.404805 1.086406 1.751889 12 C 3.663007 3.716836 4.471425 1.507661 2.140157 13 H 3.962102 3.714330 4.849754 2.195038 3.071938 14 C 4.055092 4.241720 4.611652 2.506840 2.644041 15 H 4.241719 4.671511 4.639636 2.768181 2.461745 16 H 4.611652 4.639636 5.085569 3.486729 3.714031 11 12 13 14 15 11 H 0.000000 12 C 2.130786 0.000000 13 H 2.500597 1.077393 0.000000 14 C 3.226956 1.315709 2.072694 0.000000 15 H 3.561247 2.092642 3.042768 1.074833 0.000000 16 H 4.123959 2.091169 2.415598 1.073380 1.824862 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3468026 2.3770387 1.8648189 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 219.8410535818 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.691333658 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= 4.34D-02 4.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-03 9.60D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-05 6.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.70D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.19D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024642 0.000016822 0.000058443 2 1 -0.000013748 -0.000005678 0.000037666 3 1 0.000012747 0.000027796 0.000010113 4 6 -0.000115252 0.000429426 -0.000082213 5 1 0.000069574 0.000100261 -0.000300644 6 6 -0.000188821 -0.000445797 -0.000110382 7 1 -0.000095652 -0.000114870 0.000308472 8 1 -0.000023371 -0.000007885 -0.000032617 9 6 0.000024649 0.000016812 -0.000058443 10 1 0.000013745 -0.000005683 -0.000037665 11 1 -0.000012736 0.000027801 -0.000010113 12 6 0.000115421 0.000429383 0.000082212 13 1 -0.000069535 0.000100289 0.000300645 14 6 0.000188644 -0.000445872 0.000110383 15 1 0.000095607 -0.000114909 -0.000308474 16 1 0.000023368 -0.000007894 0.000032617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445872 RMS 0.000168629 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 = 0.000000449 at pt 46 Maximum DWI gradient std dev = 0.365859393 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.25344 # 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 -0.727323 -1.097884 -0.274027 2 1 0 -0.704886 -1.050579 -1.357529 3 1 0 -1.202210 -2.034820 0.003680 4 6 0 -1.528723 0.052447 0.280633 5 1 0 -1.693479 0.026218 1.345035 6 6 0 -2.004487 1.053738 -0.428030 7 1 0 -1.854680 1.118580 -1.490435 8 1 0 -2.560096 1.853332 0.023707 9 6 0 0.726890 -1.098170 0.274029 10 1 0 0.704472 -1.050854 1.357532 11 1 0 1.201408 -2.035293 -0.003676 12 6 0 1.528744 0.051844 -0.280633 13 1 0 1.693489 0.025548 -1.345035 14 6 0 2.004902 1.052949 0.428027 15 1 0 1.855121 1.117852 1.490432 16 1 0 2.560826 1.852323 -0.023711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084767 0.000000 3 H 1.086503 1.751842 0.000000 4 C 1.507697 2.139848 2.130726 0.000000 5 H 2.195091 3.072566 2.507679 1.077397 0.000000 6 C 2.506859 2.642174 3.220126 1.315727 2.072747 7 H 2.768266 2.458646 3.549933 2.092742 3.042881 8 H 3.486744 3.712454 4.118492 2.091155 2.415632 9 C 1.554059 2.171228 2.161442 2.532144 2.875672 10 H 2.171228 3.059060 2.537034 2.713696 2.628766 11 H 2.161442 2.537034 2.403630 3.448639 3.801213 12 C 2.532144 2.713696 3.448639 3.108557 3.609179 13 H 2.875672 2.628766 3.801213 3.609179 4.325278 14 C 3.547396 3.867298 4.472131 3.675492 3.946277 15 H 3.832991 4.400752 4.636491 3.748213 3.715557 16 H 4.424738 4.568456 5.410275 4.478459 4.827757 6 7 8 9 10 6 C 0.000000 7 H 1.074873 0.000000 8 H 1.073368 1.824855 0.000000 9 C 3.547396 3.832991 4.424738 0.000000 10 H 3.867298 4.400752 4.568456 1.084767 0.000000 11 H 4.472131 4.636491 5.410275 1.086503 1.751842 12 C 3.675492 3.748213 4.478459 1.507697 2.139848 13 H 3.946277 3.715557 4.827757 2.195091 3.072566 14 C 4.099760 4.310589 4.652236 2.506859 2.642174 15 H 4.310589 4.759011 4.710239 2.768266 2.458646 16 H 4.652236 4.710239 5.121142 3.486744 3.712454 11 12 13 14 15 11 H 0.000000 12 C 2.130726 0.000000 13 H 2.507679 1.077397 0.000000 14 C 3.220126 1.315727 2.072747 0.000000 15 H 3.549933 2.092742 3.042881 1.074873 0.000000 16 H 4.118492 2.091155 2.415632 1.073368 1.824855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3894806 2.3506000 1.8544835 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 219.6815119575 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.691405402 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= 4.35D-02 4.94D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.57D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 6.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.42D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 3.83D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-12 2.26D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023544 0.000012026 0.000053781 2 1 -0.000013103 -0.000005019 0.000039541 3 1 0.000013847 0.000029387 0.000008089 4 6 -0.000122942 0.000419013 -0.000087092 5 1 0.000061042 0.000093098 -0.000311676 6 6 -0.000152741 -0.000433123 -0.000093010 7 1 -0.000083460 -0.000107241 0.000320131 8 1 -0.000020588 -0.000008073 -0.000032862 9 6 0.000023549 0.000012017 -0.000053782 10 1 0.000013101 -0.000005025 -0.000039540 11 1 -0.000013835 0.000029392 -0.000008089 12 6 0.000123107 0.000418965 0.000087091 13 1 -0.000061006 0.000093123 0.000311676 14 6 0.000152570 -0.000433183 0.000093011 15 1 0.000083418 -0.000107275 -0.000320132 16 1 0.000020584 -0.000008081 0.000032862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433183 RMS 0.000165375 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 = 0.394313705 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.56772 # 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 -0.728522 -1.095211 -0.270050 2 1 0 -0.712083 -1.055682 -1.354016 3 1 0 -1.203800 -2.029310 0.016753 4 6 0 -1.525464 0.060439 0.280094 5 1 0 -1.667208 0.053405 1.348099 6 6 0 -2.025133 1.043743 -0.437298 7 1 0 -1.899017 1.089077 -1.503817 8 1 0 -2.577846 1.847315 0.010889 9 6 0 0.728091 -1.095497 0.270052 10 1 0 0.711667 -1.055959 1.354019 11 1 0 1.203000 -2.029784 -0.016748 12 6 0 1.525488 0.059837 -0.280094 13 1 0 1.667229 0.052745 -1.348099 14 6 0 2.025544 1.042945 0.437296 15 1 0 1.899446 1.088332 1.503815 16 1 0 2.578573 1.846299 -0.010893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084811 0.000000 3 H 1.086594 1.751783 0.000000 4 C 1.507748 2.139540 2.130697 0.000000 5 H 2.195189 3.073071 2.514941 1.077392 0.000000 6 C 2.506849 2.640465 3.213161 1.315753 2.072805 7 H 2.768276 2.455859 3.538332 2.092840 3.042988 8 H 3.486744 3.710987 4.112938 2.091149 2.415679 9 C 1.553522 2.171010 2.160640 2.532746 2.866987 10 H 2.171010 3.059496 2.530752 2.721106 2.624837 11 H 2.160640 2.530752 2.407033 3.449879 3.800076 12 C 2.532746 2.721106 3.449879 3.101955 3.583904 13 H 2.866987 2.624837 3.800076 3.583904 4.288118 14 C 3.557658 3.886854 4.477083 3.687776 3.930034 15 H 3.849763 4.425390 4.643401 3.779427 3.717034 16 H 4.433568 4.588452 5.415483 4.485209 4.804996 6 7 8 9 10 6 C 0.000000 7 H 1.074906 0.000000 8 H 1.073356 1.824848 0.000000 9 C 3.557658 3.849763 4.433568 0.000000 10 H 3.886854 4.425390 4.588452 1.084811 0.000000 11 H 4.477083 4.643402 5.415483 1.086594 1.751783 12 C 3.687776 3.779427 4.485209 1.507748 2.139540 13 H 3.930034 3.717034 4.804996 2.195189 3.073071 14 C 4.144019 4.378610 4.692550 2.506849 2.640465 15 H 4.378610 4.845015 4.780274 2.768276 2.455859 16 H 4.692550 4.780275 5.156465 3.486744 3.710987 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.514941 1.077392 0.000000 14 C 3.213161 1.315753 2.072805 0.000000 15 H 3.538332 2.092840 3.042988 1.074906 0.000000 16 H 4.112938 2.091149 2.415679 1.073356 1.824848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4344988 2.3248578 1.8441833 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 219.5284672155 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.chk" B after Tr= 0.000000 -0.000323 0.000000 Rot= 1.000000 0.000000 -0.000294 0.000000 Ang= -0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691470823 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= 4.35D-02 4.93D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-03 9.55D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.44D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.09D-07 5.56D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 3.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021872 0.000007888 0.000047738 2 1 -0.000012107 -0.000004109 0.000040521 3 1 0.000014603 0.000030296 0.000005792 4 6 -0.000132055 0.000405919 -0.000091763 5 1 0.000051255 0.000084620 -0.000320077 6 6 -0.000115072 -0.000418106 -0.000073537 7 1 -0.000070100 -0.000098243 0.000329291 8 1 -0.000017956 -0.000008204 -0.000032391 9 6 0.000021876 0.000007879 -0.000047738 10 1 0.000012106 -0.000004114 -0.000040521 11 1 -0.000014591 0.000030302 -0.000005792 12 6 0.000132216 0.000405867 0.000091763 13 1 -0.000051222 0.000084641 0.000320077 14 6 0.000114907 -0.000418152 0.000073538 15 1 0.000070061 -0.000098271 -0.000329291 16 1 0.000017953 -0.000008211 0.000032391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418152 RMS 0.000161575 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 = 0.427108951 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 12.88201 # 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 -0.729685 -1.092466 -0.266129 2 1 0 -0.719168 -1.060897 -1.350470 3 1 0 -1.205350 -2.023594 0.029866 4 6 0 -1.522194 0.068605 0.279161 5 1 0 -1.640995 0.081187 1.349897 6 6 0 -2.045692 1.033514 -0.446232 7 1 0 -1.943170 1.058898 -1.515965 8 1 0 -2.595553 1.841131 -0.001849 9 6 0 0.729255 -1.092752 0.266132 10 1 0 0.718750 -1.061177 1.350472 11 1 0 1.204552 -2.024069 -0.029862 12 6 0 1.522221 0.068005 -0.279161 13 1 0 1.641027 0.080537 -1.349897 14 6 0 2.046100 1.032709 0.446229 15 1 0 1.943587 1.058135 1.515963 16 1 0 2.596279 1.840109 0.001846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084851 0.000000 3 H 1.086679 1.751710 0.000000 4 C 1.507812 2.139235 2.130689 0.000000 5 H 2.195333 3.073452 2.522374 1.077380 0.000000 6 C 2.506811 2.638915 3.206050 1.315787 2.072869 7 H 2.768212 2.453385 3.526433 2.092935 3.043089 8 H 3.486732 3.709632 4.107284 2.091152 2.415741 9 C 1.553000 2.170793 2.159857 2.533366 2.858455 10 H 2.170793 3.059853 2.524362 2.728726 2.621716 11 H 2.159857 2.524362 2.410642 3.451076 3.799076 12 C 2.533366 2.728726 3.451076 3.095188 3.558081 13 H 2.858455 2.621716 3.799076 3.558082 4.249772 14 C 3.567745 3.906151 4.481771 3.700017 3.913653 15 H 3.866177 4.449382 4.649876 3.810576 3.719037 16 H 4.442278 4.608338 5.420458 4.491876 4.781793 6 7 8 9 10 6 C 0.000000 7 H 1.074934 0.000000 8 H 1.073344 1.824839 0.000000 9 C 3.567745 3.866177 4.442278 0.000000 10 H 3.906151 4.449382 4.608338 1.084851 0.000000 11 H 4.481771 4.649876 5.420458 1.086679 1.751710 12 C 3.700017 3.810576 4.491876 1.507812 2.139235 13 H 3.913653 3.719038 4.781793 2.195333 3.073452 14 C 4.187989 4.445803 4.732786 2.506811 2.638915 15 H 4.445803 4.929449 4.849808 2.768212 2.453385 16 H 4.732786 4.849808 5.191833 3.486732 3.709632 11 12 13 14 15 11 H 0.000000 12 C 2.130689 0.000000 13 H 2.522374 1.077380 0.000000 14 C 3.206050 1.315787 2.072869 0.000000 15 H 3.526433 2.092935 3.043089 1.074934 0.000000 16 H 4.107284 2.091152 2.415741 1.073344 1.824839 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4821188 2.2996593 1.8338459 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 219.3803903645 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.691529006 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= 4.36D-02 4.92D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.51D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-05 6.48D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.61D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.82D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.39D-12 2.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019656 0.000003937 0.000040281 2 1 -0.000010780 -0.000002983 0.000040642 3 1 0.000015032 0.000030492 0.000003227 4 6 -0.000142613 0.000389790 -0.000095867 5 1 0.000040311 0.000074886 -0.000325846 6 6 -0.000073925 -0.000399991 -0.000051760 7 1 -0.000055510 -0.000087905 0.000336028 8 1 -0.000015285 -0.000008173 -0.000031159 9 6 0.000019658 0.000003929 -0.000040282 10 1 0.000010779 -0.000002988 -0.000040641 11 1 -0.000015021 0.000030498 -0.000003227 12 6 0.000142767 0.000389734 0.000095866 13 1 -0.000040281 0.000074903 0.000325845 14 6 0.000073767 -0.000400020 0.000051761 15 1 0.000055476 -0.000087928 -0.000336028 16 1 0.000015281 -0.000008179 0.000031159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400020 RMS 0.000157185 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 = 0.468297623 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 13.19630 # 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 -0.730795 -1.089604 -0.262318 2 1 0 -0.726047 -1.066090 -1.346940 3 1 0 -1.206833 -2.017667 0.042851 4 6 0 -1.518994 0.076900 0.277818 5 1 0 -1.615015 0.109403 1.350398 6 6 0 -2.066242 1.023052 -0.454792 7 1 0 -1.987125 1.028155 -1.526823 8 1 0 -2.613378 1.834705 -0.014445 9 6 0 0.730365 -1.089891 0.262320 10 1 0 0.725626 -1.066373 1.346942 11 1 0 1.206038 -2.018143 -0.042847 12 6 0 1.519024 0.076301 -0.277818 13 1 0 1.615058 0.108764 -1.350398 14 6 0 2.066644 1.022238 0.454790 15 1 0 1.987530 1.027375 1.526821 16 1 0 2.614101 1.833675 0.014441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086758 1.751621 0.000000 4 C 1.507891 2.138932 2.130697 0.000000 5 H 2.195522 3.073708 2.529965 1.077360 0.000000 6 C 2.506746 2.637529 3.198782 1.315827 2.072938 7 H 2.768075 2.451232 3.514224 2.093027 3.043185 8 H 3.486709 3.708392 4.101515 2.091165 2.415821 9 C 1.552493 2.170581 2.159091 2.534020 2.850093 10 H 2.170581 3.060123 2.517938 2.736498 2.619364 11 H 2.159091 2.517938 2.414393 3.452221 3.798148 12 C 2.534020 2.736498 3.452221 3.088412 3.531910 13 H 2.850093 2.619364 3.798148 3.531910 4.210425 14 C 3.577679 3.925108 4.486243 3.712383 3.897435 15 H 3.882255 4.472649 4.656007 3.841760 3.721845 16 H 4.450896 4.628021 5.425236 4.498677 4.758499 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824829 0.000000 9 C 3.577679 3.882255 4.450896 0.000000 10 H 3.925108 4.472649 4.628021 1.084887 0.000000 11 H 4.486243 4.656007 5.425236 1.086758 1.751621 12 C 3.712383 3.841760 4.498677 1.507891 2.138932 13 H 3.897435 3.721845 4.758500 2.195522 3.073708 14 C 4.231795 4.512192 4.773143 2.506746 2.637529 15 H 4.512192 5.012247 4.918906 2.768075 2.451232 16 H 4.773143 4.918906 5.227559 3.486709 3.708392 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.529965 1.077360 0.000000 14 C 3.198782 1.315827 2.072938 0.000000 15 H 3.514224 2.093027 3.043185 1.074958 0.000000 16 H 4.101515 2.091165 2.415821 1.073334 1.824829 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): 5.5326223 2.2748492 1.8233978 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 219.2356669736 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: "H:\Work\3rd year\Computational Laboratories\chairtsTSBernyIRC50.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) = -231.691578777 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= 4.36D-02 4.91D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-03 9.48D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-05 6.59D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-07 5.63D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.85D-10 3.51D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.41D-12 2.27D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016921 -0.000000184 0.000031424 2 1 -0.000009133 -0.000001692 0.000039827 3 1 0.000015103 0.000029864 0.000000439 4 6 -0.000154518 0.000370277 -0.000099097 5 1 0.000028296 0.000063965 -0.000328559 6 6 -0.000027810 -0.000378070 -0.000027517 7 1 -0.000039653 -0.000076254 0.000339981 8 1 -0.000012422 -0.000007864 -0.000029065 9 6 0.000016922 -0.000000191 -0.000031424 10 1 0.000009132 -0.000001696 -0.000039827 11 1 -0.000015091 0.000029870 -0.000000440 12 6 0.000154664 0.000370216 0.000099097 13 1 -0.000028271 0.000063977 0.000328559 14 6 0.000027661 -0.000378080 0.000027518 15 1 0.000039623 -0.000076270 -0.000339982 16 1 0.000012419 -0.000007869 0.000029065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378080 RMS 0.000152235 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 = 0.524129950 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.51058 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001434 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.619322 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00123 0.31434 3 -0.00466 0.62856 4 -0.00965 0.94278 5 -0.01552 1.25698 6 -0.02167 1.57116 7 -0.02767 1.88531 8 -0.03325 2.19941 9 -0.03822 2.51342 10 -0.04255 2.82731 11 -0.04629 3.14119 12 -0.04955 3.45519 13 -0.05240 3.76933 14 -0.05491 4.08355 15 -0.05712 4.39780 16 -0.05907 4.71207 17 -0.06079 5.02635 18 -0.06230 5.34063 19 -0.06364 5.65491 20 -0.06481 5.96918 21 -0.06584 6.28346 22 -0.06674 6.59775 23 -0.06754 6.91204 24 -0.06823 7.22635 25 -0.06883 7.54066 26 -0.06936 7.85496 27 -0.06980 8.16926 28 -0.07018 8.48354 29 -0.07050 8.79778 30 -0.07077 9.11196 31 -0.07098 9.42607 32 -0.07117 9.74009 33 -0.07132 10.05407 34 -0.07145 10.36808 35 -0.07156 10.68217 36 -0.07167 10.99635 37 -0.07176 11.31059 38 -0.07185 11.62487 39 -0.07193 11.93915 40 -0.07201 12.25344 41 -0.07208 12.56772 42 -0.07215 12.88201 43 -0.07221 13.19630 44 -0.07226 13.51058 -------------------------------------------------------------------------- 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 -0.730795 -1.089604 -0.262318 2 1 0 -0.726047 -1.066090 -1.346940 3 1 0 -1.206833 -2.017667 0.042851 4 6 0 -1.518994 0.076900 0.277818 5 1 0 -1.615015 0.109403 1.350398 6 6 0 -2.066242 1.023052 -0.454792 7 1 0 -1.987125 1.028155 -1.526823 8 1 0 -2.613378 1.834705 -0.014445 9 6 0 0.730365 -1.089891 0.262320 10 1 0 0.725626 -1.066373 1.346942 11 1 0 1.206038 -2.018143 -0.042847 12 6 0 1.519024 0.076301 -0.277818 13 1 0 1.615058 0.108764 -1.350398 14 6 0 2.066644 1.022238 0.454790 15 1 0 1.987530 1.027375 1.526821 16 1 0 2.614101 1.833675 0.014441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084887 0.000000 3 H 1.086758 1.751621 0.000000 4 C 1.507891 2.138932 2.130697 0.000000 5 H 2.195522 3.073708 2.529965 1.077360 0.000000 6 C 2.506746 2.637529 3.198782 1.315827 2.072938 7 H 2.768075 2.451232 3.514224 2.093027 3.043185 8 H 3.486709 3.708392 4.101515 2.091165 2.415821 9 C 1.552493 2.170581 2.159091 2.534020 2.850093 10 H 2.170581 3.060123 2.517938 2.736498 2.619364 11 H 2.159091 2.517938 2.414393 3.452221 3.798148 12 C 2.534020 2.736498 3.452221 3.088412 3.531910 13 H 2.850093 2.619364 3.798148 3.531910 4.210425 14 C 3.577679 3.925108 4.486243 3.712383 3.897435 15 H 3.882255 4.472649 4.656007 3.841760 3.721845 16 H 4.450896 4.628021 5.425236 4.498677 4.758499 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824829 0.000000 9 C 3.577679 3.882255 4.450896 0.000000 10 H 3.925108 4.472649 4.628021 1.084887 0.000000 11 H 4.486243 4.656007 5.425236 1.086758 1.751621 12 C 3.712383 3.841760 4.498677 1.507891 2.138932 13 H 3.897435 3.721845 4.758500 2.195522 3.073708 14 C 4.231795 4.512192 4.773143 2.506746 2.637529 15 H 4.512192 5.012247 4.918906 2.768075 2.451232 16 H 4.773143 4.918906 5.227559 3.486709 3.708392 11 12 13 14 15 11 H 0.000000 12 C 2.130697 0.000000 13 H 2.529965 1.077360 0.000000 14 C 3.198782 1.315827 2.072938 0.000000 15 H 3.514224 2.093027 3.043185 1.074958 0.000000 16 H 4.101515 2.091165 2.415821 1.073334 1.824829 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): 5.5326223 2.2748492 1.8233978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16956 -11.16932 -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 -0.50201 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19225 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.391173 0.387635 0.268845 -0.041344 -0.078620 2 H 0.391173 0.500305 -0.023300 -0.049950 0.002264 0.001887 3 H 0.387635 -0.023300 0.504489 -0.048455 -0.000441 0.000915 4 C 0.268845 -0.049950 -0.048455 5.267897 0.398272 0.548311 5 H -0.041344 0.002264 -0.000441 0.398272 0.462424 -0.040426 6 C -0.078620 0.001887 0.000915 0.548311 -0.040426 5.185861 7 H -0.002003 0.002350 0.000067 -0.054759 0.002328 0.399826 8 H 0.002621 0.000054 -0.000063 -0.051179 -0.002170 0.396277 9 C 0.246644 -0.041275 -0.044728 -0.091709 -0.000211 0.000742 10 H -0.041275 0.002894 -0.000989 -0.001501 0.001932 0.000118 11 H -0.044728 -0.000989 -0.001539 0.003914 -0.000032 -0.000048 12 C -0.091709 -0.001501 0.003914 0.001074 0.000144 0.000818 13 H -0.000211 0.001932 -0.000032 0.000144 0.000013 0.000025 14 C 0.000742 0.000118 -0.000048 0.000818 0.000025 -0.000011 15 H -0.000006 0.000006 0.000000 0.000060 0.000032 0.000002 16 H -0.000071 0.000000 0.000001 0.000007 0.000000 0.000009 7 8 9 10 11 12 1 C -0.002003 0.002621 0.246644 -0.041275 -0.044728 -0.091709 2 H 0.002350 0.000054 -0.041275 0.002894 -0.000989 -0.001501 3 H 0.000067 -0.000063 -0.044728 -0.000989 -0.001539 0.003914 4 C -0.054759 -0.051179 -0.091709 -0.001501 0.003914 0.001074 5 H 0.002328 -0.002170 -0.000211 0.001932 -0.000032 0.000144 6 C 0.399826 0.396277 0.000742 0.000118 -0.000048 0.000818 7 H 0.471516 -0.021811 -0.000006 0.000006 0.000000 0.000060 8 H -0.021811 0.467699 -0.000071 0.000000 0.000001 0.000007 9 C -0.000006 -0.000071 5.459646 0.391173 0.387635 0.268845 10 H 0.000006 0.000000 0.391173 0.500305 -0.023300 -0.049950 11 H 0.000000 0.000001 0.387635 -0.023300 0.504489 -0.048455 12 C 0.000060 0.000007 0.268845 -0.049950 -0.048455 5.267897 13 H 0.000032 0.000000 -0.041344 0.002264 -0.000441 0.398272 14 C 0.000002 0.000009 -0.078620 0.001887 0.000915 0.548311 15 H 0.000000 0.000000 -0.002003 0.002350 0.000067 -0.054759 16 H 0.000000 0.000000 0.002621 0.000054 -0.000063 -0.051179 13 14 15 16 1 C -0.000211 0.000742 -0.000006 -0.000071 2 H 0.001932 0.000118 0.000006 0.000000 3 H -0.000032 -0.000048 0.000000 0.000001 4 C 0.000144 0.000818 0.000060 0.000007 5 H 0.000013 0.000025 0.000032 0.000000 6 C 0.000025 -0.000011 0.000002 0.000009 7 H 0.000032 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.041344 -0.078620 -0.002003 0.002621 10 H 0.002264 0.001887 0.002350 0.000054 11 H -0.000441 0.000915 0.000067 -0.000063 12 C 0.398272 0.548311 -0.054759 -0.051179 13 H 0.462424 -0.040426 0.002328 -0.002170 14 C -0.040426 5.185861 0.399826 0.396277 15 H 0.002328 0.399826 0.471516 -0.021811 16 H -0.002170 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.457339 2 H 0.214034 3 H 0.222574 4 C -0.191791 5 H 0.217192 6 C -0.415687 7 H 0.202393 8 H 0.208624 9 C -0.457339 10 H 0.214034 11 H 0.222574 12 C -0.191791 13 H 0.217192 14 C -0.415687 15 H 0.202393 16 H 0.208624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 4 C 0.025401 6 C -0.004670 9 C -0.020731 12 C 0.025401 14 C -0.004670 APT charges: 1 1 C -0.914512 2 H 0.382131 3 H 0.501431 4 C -0.480148 5 H 0.423355 6 C -0.903148 7 H 0.394907 8 H 0.595984 9 C -0.914512 10 H 0.382131 11 H 0.501431 12 C -0.480148 13 H 0.423355 14 C -0.903148 15 H 0.394907 16 H 0.595984 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 4 C -0.056793 6 C 0.087743 9 C -0.030950 12 C -0.056793 14 C 0.087743 Electronic spatial extent (au): = 723.6960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1941 ZZ= -36.3209 XY= 0.0007 XZ= -0.5886 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6268 ZZ= 2.5000 XY= 0.0007 XZ= -0.5886 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= -0.6043 ZZZ= 0.0000 XYY= -0.0031 XXY= 7.6814 XXZ= 0.0004 XZZ= 0.0002 YZZ= 1.1671 YYZ= -0.0004 XYZ= 0.9347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1795 YYYY= -258.7964 ZZZZ= -99.8182 XXXY= 0.0561 XXXZ= -38.0061 YYYX= 0.0269 YYYZ= 0.0069 ZZZX= -28.6704 ZZZY= 0.0057 XXYY= -131.7666 XXZZ= -117.7539 YYZZ= -63.0245 XXYZ= 0.0030 YYXZ= -11.5282 ZZXY= 0.0108 N-N= 2.192356669736D+02 E-N=-9.767326276220D+02 KE= 2.312753309945D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 0.003 52.555 4.473 -0.001 52.012 This type of calculation cannot be archived. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 11 15:23:21 2014.