Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2276. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # irc=(forward,maxpoints=50,calcall) hf/3-21g geom=connectivity --------------------------------------------------------------- 1/10=4,18=10,22=1,38=1,42=50,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,22=1,42=50,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; --------- chair irc --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97769 -1.20589 0.25675 C -1.4127 0.00045 -0.27764 H -1.3019 -2.12534 -0.19849 H -0.82332 -1.27771 1.31741 C -0.97696 1.20648 0.25675 H -1.80465 0.00061 -1.27955 H -1.29982 2.12627 -0.19874 H -0.82213 1.27842 1.31733 C 0.97689 -1.20648 -0.25679 C 1.41265 -0.00046 0.27771 H 1.30041 -2.12617 0.19845 H 0.82267 -1.27812 -1.31748 C 0.97776 1.20581 -0.25678 H 1.80436 -0.00056 1.27971 H 1.30139 2.12533 0.19872 H 0.82324 1.27777 -1.3174 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 -0.977690 -1.205893 0.256755 2 6 0 -1.412697 0.000450 -0.277640 3 1 0 -1.301902 -2.125338 -0.198488 4 1 0 -0.823317 -1.277707 1.317412 5 6 0 -0.976958 1.206480 0.256752 6 1 0 -1.804652 0.000610 -1.279550 7 1 0 -1.299821 2.126274 -0.198743 8 1 0 -0.822130 1.278424 1.317326 9 6 0 0.976894 -1.206477 -0.256785 10 6 0 1.412648 -0.000458 0.277707 11 1 0 1.300407 -2.126169 0.198448 12 1 0 0.822669 -1.278115 -1.317476 13 6 0 0.977764 1.205811 -0.256782 14 1 0 1.804361 -0.000563 1.279710 15 1 0 1.301386 2.125335 0.198724 16 1 0 0.823236 1.277772 -1.317397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.075983 2.130144 0.000000 4 H 1.074235 2.127262 1.801519 0.000000 5 C 2.412373 1.389227 3.378438 2.705512 0.000000 6 H 2.121261 1.075850 2.437438 3.056358 2.121185 7 H 3.378547 2.130280 4.251612 3.756710 1.075982 8 H 2.705705 2.127417 3.756789 2.556131 1.074227 9 C 2.020921 2.677173 2.457766 2.392473 3.147002 10 C 2.677168 2.879407 3.480037 2.777029 2.677192 11 H 2.457648 3.479957 2.632408 2.546011 4.036873 12 H 2.392637 2.777202 2.546316 3.106752 3.448198 13 C 3.147036 2.677244 4.036933 3.448165 2.021053 14 H 3.199854 3.574186 4.043341 2.921851 3.199864 15 H 4.036661 3.479700 5.000311 4.164916 2.457339 16 H 3.448170 2.777057 4.165252 4.022913 2.392431 6 7 8 9 10 6 H 0.000000 7 H 2.437508 0.000000 8 H 3.056456 1.801528 0.000000 9 C 3.200016 4.036587 3.448050 0.000000 10 C 3.574362 3.479581 2.776793 1.389261 0.000000 11 H 4.043397 5.000222 4.165130 1.075979 2.130148 12 H 2.922224 4.164900 4.022864 1.074236 2.127226 13 C 3.200063 2.457237 2.392218 2.412289 1.389204 14 H 4.424340 4.042920 2.921588 2.121261 1.075848 15 H 4.043170 2.631399 2.545162 3.378425 2.130167 16 H 2.922049 2.545332 3.106283 2.705550 2.127353 11 12 13 14 15 11 H 0.000000 12 H 1.801515 0.000000 13 C 3.378377 2.705368 0.000000 14 H 2.437479 3.056343 2.121181 0.000000 15 H 4.251504 3.756528 1.075984 2.437407 0.000000 16 H 3.756633 2.555887 1.074226 3.056421 1.801559 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): 4.5907366 4.0323978 2.4711688 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 231.7468753691 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) = -231.619322374 A.U. after 11 cycles NFock= 11 Conv=0.42D-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= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03228 -0.95517 -0.87205 Alpha occ. eigenvalues -- -0.76459 -0.74764 -0.65470 -0.63085 -0.60682 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50793 -0.50747 -0.50302 Alpha occ. eigenvalues -- -0.47903 -0.33697 -0.28114 Alpha virt. eigenvalues -- 0.14422 0.20660 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33095 0.34104 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41867 0.53031 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57360 0.88003 0.88837 0.89369 Alpha virt. eigenvalues -- 0.93599 0.97945 0.98267 1.06955 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09160 1.12135 1.14684 1.20023 Alpha virt. eigenvalues -- 1.26116 1.28954 1.29579 1.31545 1.33180 Alpha virt. eigenvalues -- 1.34295 1.38372 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48862 1.61266 1.62748 1.67678 Alpha virt. eigenvalues -- 1.77714 1.95807 2.00042 2.28244 2.30781 Alpha virt. eigenvalues -- 2.75395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372822 0.438365 0.387654 0.397078 -0.112817 -0.042367 2 C 0.438365 5.303559 -0.044490 -0.049747 0.438567 0.407683 3 H 0.387654 -0.044490 0.471764 -0.024072 0.003385 -0.002378 4 H 0.397078 -0.049747 -0.024072 0.474396 0.000556 0.002274 5 C -0.112817 0.438567 0.003385 0.000556 5.372951 -0.042376 6 H -0.042367 0.407683 -0.002378 0.002274 -0.042376 0.468713 7 H 0.003383 -0.044476 -0.000062 -0.000042 0.387644 -0.002375 8 H 0.000558 -0.049716 -0.000042 0.001854 0.397087 0.002273 9 C 0.093488 -0.055729 -0.010535 -0.020983 -0.018455 0.000216 10 C -0.055734 -0.052576 0.001080 -0.006378 -0.055726 0.000010 11 H -0.010543 0.001080 -0.000290 -0.000562 0.000187 -0.000016 12 H -0.020970 -0.006375 -0.000561 0.000958 0.000461 0.000397 13 C -0.018452 -0.055712 0.000187 0.000460 0.093178 0.000216 14 H 0.000216 0.000010 -0.000016 0.000397 0.000216 0.000004 15 H 0.000187 0.001082 0.000000 -0.000011 -0.010542 -0.000016 16 H 0.000460 -0.006380 -0.000011 -0.000005 -0.020973 0.000397 7 8 9 10 11 12 1 C 0.003383 0.000558 0.093488 -0.055734 -0.010543 -0.020970 2 C -0.044476 -0.049716 -0.055729 -0.052576 0.001080 -0.006375 3 H -0.000062 -0.000042 -0.010535 0.001080 -0.000290 -0.000561 4 H -0.000042 0.001854 -0.020983 -0.006378 -0.000562 0.000958 5 C 0.387644 0.397087 -0.018455 -0.055726 0.000187 0.000461 6 H -0.002375 0.002273 0.000216 0.000010 -0.000016 0.000397 7 H 0.471740 -0.024074 0.000187 0.001082 0.000000 -0.000011 8 H -0.024074 0.474337 0.000460 -0.006385 -0.000011 -0.000005 9 C 0.000187 0.000460 5.372853 0.438369 0.387653 0.397077 10 C 0.001082 -0.006385 0.438369 5.303608 -0.044489 -0.049750 11 H 0.000000 -0.000011 0.387653 -0.044489 0.471769 -0.024072 12 H -0.000011 -0.000005 0.397077 -0.049750 -0.024072 0.474395 13 C -0.010541 -0.020985 -0.112849 0.438551 0.003386 0.000554 14 H -0.000016 0.000398 -0.042368 0.407686 -0.002378 0.002274 15 H -0.000291 -0.000564 0.003385 -0.044491 -0.000062 -0.000042 16 H -0.000563 0.000959 0.000555 -0.049722 -0.000042 0.001855 13 14 15 16 1 C -0.018452 0.000216 0.000187 0.000460 2 C -0.055712 0.000010 0.001082 -0.006380 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000460 0.000397 -0.000011 -0.000005 5 C 0.093178 0.000216 -0.010542 -0.020973 6 H 0.000216 0.000004 -0.000016 0.000397 7 H -0.010541 -0.000016 -0.000291 -0.000563 8 H -0.020985 0.000398 -0.000564 0.000959 9 C -0.112849 -0.042368 0.003385 0.000555 10 C 0.438551 0.407686 -0.044491 -0.049722 11 H 0.003386 -0.002378 -0.000062 -0.000042 12 H 0.000554 0.002274 -0.000042 0.001855 13 C 5.372991 -0.042378 0.387649 0.397087 14 H -0.042378 0.468721 -0.002377 0.002273 15 H 0.387649 -0.002377 0.471758 -0.024070 16 H 0.397087 0.002273 -0.024070 0.474330 Mulliken charges: 1 1 C -0.433328 2 C -0.225145 3 H 0.218387 4 H 0.223825 5 C -0.433345 6 H 0.207345 7 H 0.218415 8 H 0.223855 9 C -0.433324 10 C -0.225135 11 H 0.218388 12 H 0.223815 13 C -0.433343 14 H 0.207337 15 H 0.218405 16 H 0.223848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 C -0.017801 5 C 0.008925 9 C 0.008880 10 C -0.017798 13 C 0.008910 APT charges: 1 1 C -0.980310 2 C -0.373911 3 H 0.531976 4 H 0.401406 5 C -0.979954 6 H 0.467517 7 H 0.531842 8 H 0.401416 9 C -0.980330 10 C -0.373749 11 H 0.531949 12 H 0.401427 13 C -0.980024 14 H 0.467460 15 H 0.531840 16 H 0.401446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046928 2 C 0.093606 5 C -0.046695 9 C -0.046954 10 C 0.093711 13 C -0.046738 Electronic spatial extent (au): = 569.9610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3746 YY= -35.6417 ZZ= -36.8761 XY= 0.0033 XZ= 2.0268 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4105 YY= 3.3225 ZZ= 2.0880 XY= 0.0033 XZ= 2.0268 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0063 ZZZ= -0.0001 XYY= 0.0001 XXY= -0.0076 XXZ= -0.0021 XZZ= 0.0013 YZZ= 0.0018 YYZ= 0.0002 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7663 YYYY= -308.2114 ZZZZ= -86.4949 XXXY= 0.0232 XXXZ= 13.2462 YYYX= 0.0070 YYYZ= -0.0043 ZZZX= 2.6578 ZZZY= -0.0011 XXYY= -111.5026 XXZZ= -73.4823 YYZZ= -68.8237 XXYZ= -0.0015 YYXZ= 4.0285 ZZXY= 0.0010 N-N= 2.317468753691D+02 E-N=-1.001834315880D+03 KE= 2.312263716533D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.863 0.003 69.206 7.394 -0.002 45.874 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 0.000076848 0.000000335 0.000013868 2 6 0.000031189 0.000068162 -0.000001225 3 1 0.000015362 -0.000007723 -0.000002443 4 1 -0.000006922 -0.000008571 0.000002981 5 6 0.000045279 -0.000017791 -0.000006489 6 1 0.000001024 -0.000003159 -0.000001506 7 1 -0.000035365 -0.000010500 0.000005841 8 1 -0.000033918 -0.000011521 0.000005063 9 6 -0.000069357 -0.000019109 -0.000012294 10 6 -0.000038148 0.000042170 0.000000931 11 1 -0.000010505 -0.000009791 0.000002435 12 1 -0.000003282 -0.000010421 -0.000002251 13 6 -0.000010726 -0.000005202 0.000011012 14 1 0.000004737 -0.000002330 0.000000263 15 1 0.000015701 0.000000253 -0.000011714 16 1 0.000018085 -0.000004803 -0.000004472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076848 RMS 0.000023813 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 -0.954914 -1.209379 0.253535 2 6 0 -1.412692 0.007398 -0.277641 3 1 0 -1.301982 -2.124217 -0.196313 4 1 0 -0.833851 -1.280087 1.320222 5 6 0 -0.999730 1.203011 0.259971 6 1 0 -1.804645 0.003494 -1.279553 7 1 0 -1.299724 2.127386 -0.200914 8 1 0 -0.811579 1.276025 1.314503 9 6 0 0.954122 -1.209950 -0.253567 10 6 0 1.412652 0.006490 0.277707 11 1 0 1.300503 -2.125048 0.196272 12 1 0 0.833202 -1.280503 -1.320280 13 6 0 1.000539 1.202328 -0.260001 14 1 0 1.804365 0.002324 1.279710 15 1 0 1.301298 2.126450 0.200894 16 1 0 0.812692 1.275383 -1.314582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404370 0.000000 3 H 1.076916 2.136037 0.000000 4 H 1.075860 2.132097 1.797660 0.000000 5 C 2.412815 1.374429 3.371943 2.705074 0.000000 6 H 2.131539 1.075857 2.439924 3.057588 2.111129 7 H 3.385176 2.124381 4.251606 3.760553 1.075584 8 H 2.706184 2.122658 3.752960 2.556215 1.073672 9 C 1.975240 2.661639 2.434988 2.382976 3.147005 10 C 2.661633 2.879406 3.483367 2.790858 2.692873 11 H 2.434880 3.483296 2.631930 2.555912 4.046123 12 H 2.383131 2.791026 2.556202 3.122710 3.467661 13 C 3.147037 2.692926 4.046178 3.467631 2.066747 14 H 3.183533 3.574188 4.043540 2.933667 3.216281 15 H 4.027533 3.476365 5.000301 4.173278 2.480112 16 H 3.428916 2.763217 4.156880 4.022899 2.401943 6 7 8 9 10 6 H 0.000000 7 H 2.435021 0.000000 8 H 3.055265 1.805434 0.000000 9 C 3.183690 4.027456 3.428792 0.000000 10 C 3.574362 3.476243 2.762946 1.404360 0.000000 11 H 4.043599 5.000214 4.156758 1.076913 2.136039 12 H 2.934031 4.173256 4.022838 1.075861 2.132059 13 C 3.216480 2.480007 2.401721 2.412733 1.374407 14 H 4.424339 4.042710 2.909758 2.131539 1.075856 15 H 4.042963 2.631875 2.535271 3.385060 2.124272 16 H 2.910220 2.535443 3.090364 2.706037 2.122599 11 12 13 14 15 11 H 0.000000 12 H 1.797654 0.000000 13 C 3.371883 2.704929 0.000000 14 H 2.439964 3.057573 2.111127 0.000000 15 H 4.251501 3.760374 1.075585 2.434920 0.000000 16 H 3.752809 2.555974 1.073669 3.055232 1.805469 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): 4.5906422 4.0315691 2.4708400 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 231.7457148653 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.chk" B after Tr= 0.000006 0.000025 -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) = -231.620551982 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.77D-02 1.01D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.00D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.62D-05 1.86D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-07 7.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-09 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-12 4.16D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-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 0.012755803 -0.002341179 -0.001530273 2 6 -0.000028096 0.003620409 -0.000353781 3 1 0.000020546 0.000185601 0.000163502 4 1 -0.000406218 -0.000075417 -0.000249450 5 6 -0.012499752 -0.001237135 0.002186803 6 1 -0.000048718 0.000130117 0.000013307 7 1 -0.000095017 -0.000100870 -0.000004753 8 1 0.000458182 -0.000171923 -0.000493206 9 6 -0.012750063 -0.002353143 0.001531641 10 6 0.000022983 0.003594071 0.000353457 11 1 -0.000015203 0.000183659 -0.000163564 12 1 0.000395630 -0.000077641 0.000250289 13 6 0.012533975 -0.001232857 -0.002181601 14 1 0.000054702 0.000130990 -0.000014611 15 1 0.000075368 -0.000089986 -0.000001160 16 1 -0.000474121 -0.000164697 0.000493399 ------------------------------------------------------------------- Cartesian Forces: Max 0.012755803 RMS 0.003804669 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 = 0.000006132 at pt 1 Maximum DWI gradient std dev = 0.024116098 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 = 0.31433 NET REACTION COORDINATE UP TO THIS POINT = 0.31433 # 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 -0.931888 -1.213234 0.250180 2 6 0 -1.412597 0.013930 -0.278097 3 1 0 -1.302186 -2.122871 -0.193759 4 1 0 -0.841831 -1.282130 1.321237 5 6 0 -1.022422 1.200351 0.263334 6 1 0 -1.806151 0.006129 -1.279323 7 1 0 -1.302529 2.128194 -0.201870 8 1 0 -0.800570 1.273244 1.310421 9 6 0 0.931095 -1.213821 -0.250204 10 6 0 1.412566 0.013005 0.278149 11 1 0 1.300772 -2.123724 0.193707 12 1 0 0.841052 -1.282592 -1.321267 13 6 0 1.023245 1.199668 -0.263356 14 1 0 1.805983 0.004947 1.279427 15 1 0 1.303935 2.127347 0.201828 16 1 0 0.801517 1.272657 -1.310469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419890 0.000000 3 H 1.077795 2.141313 0.000000 4 H 1.077042 2.136214 1.792759 0.000000 5 C 2.415318 1.361241 3.366156 2.704530 0.000000 6 H 2.142560 1.075825 2.442350 3.058175 2.102424 7 H 3.392177 2.118499 4.251073 3.763297 1.075066 8 H 2.706276 2.117508 3.748036 2.555730 1.072811 9 C 1.929013 2.645948 2.411867 2.370097 3.147725 10 C 2.645923 2.879402 3.486337 2.801378 2.709091 11 H 2.411835 3.486335 2.631639 2.563270 4.056051 12 H 2.370142 2.801447 2.563360 3.132878 3.485470 13 C 3.147755 2.709155 4.056075 3.485508 2.112382 14 H 3.168478 3.575642 4.044577 2.944357 3.234395 15 H 4.020040 3.475112 5.001271 4.181139 2.505003 16 H 3.408807 2.748178 4.147556 4.019129 2.410152 6 7 8 9 10 6 H 0.000000 7 H 2.432632 0.000000 8 H 3.053449 1.808294 0.000000 9 C 3.168576 4.020009 3.408769 0.000000 10 C 3.575739 3.475080 2.748047 1.419885 0.000000 11 H 4.044634 5.001246 4.147539 1.077795 2.141317 12 H 2.944528 4.181082 4.019080 1.077039 2.136196 13 C 3.234534 2.505028 2.410081 2.415283 1.361237 14 H 4.426592 4.045400 2.898906 2.142568 1.075825 15 H 4.045492 2.637542 2.527333 3.392159 2.118505 16 H 2.899136 2.527438 3.071766 2.706200 2.117501 11 12 13 14 15 11 H 0.000000 12 H 1.792761 0.000000 13 C 3.366135 2.704438 0.000000 14 H 2.442390 3.058179 2.102431 0.000000 15 H 4.251079 3.763212 1.075067 2.432663 0.000000 16 H 3.747960 2.555578 1.072817 3.053457 1.808303 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): 4.5883040 4.0296447 2.4691789 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 231.7337645086 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.chk" B after Tr= -0.000006 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000045 -0.000001 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.623975718 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700961. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 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= 2.83D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.63D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-07 8.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 7.20D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.95D-12 4.00D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.23D-14 1.97D-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 0.022937528 -0.003818205 -0.003346476 2 6 0.000011984 0.005626558 -0.000701727 3 1 0.000091635 0.000250716 0.000246258 4 1 -0.000530009 -0.000134809 -0.000225851 5 6 -0.022675757 -0.001864653 0.003938353 6 1 -0.000160219 0.000213036 0.000034073 7 1 -0.000355386 -0.000015162 0.000004047 8 1 0.000828813 -0.000254870 -0.000666768 9 6 -0.022940523 -0.003809460 0.003352740 10 6 -0.000003602 0.005626316 0.000694158 11 1 -0.000090985 0.000251222 -0.000246597 12 1 0.000527906 -0.000136252 0.000223990 13 6 0.022671611 -0.001876301 -0.003937089 14 1 0.000162704 0.000212605 -0.000035487 15 1 0.000354150 -0.000016732 -0.000004192 16 1 -0.000829851 -0.000254008 0.000670567 ------------------------------------------------------------------- Cartesian Forces: Max 0.022940523 RMS 0.006828517 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 = 0.000017048 at pt 18 Maximum DWI gradient std dev = 0.017239740 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 = 0.62855 # 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 -0.908780 -1.216910 0.246524 2 6 0 -1.412514 0.019504 -0.278789 3 1 0 -1.300998 -2.121335 -0.191442 4 1 0 -0.847101 -1.283798 1.320942 5 6 0 -1.045342 1.198432 0.267024 6 1 0 -1.808605 0.008281 -1.278929 7 1 0 -1.308397 2.129032 -0.201750 8 1 0 -0.790329 1.270643 1.305849 9 6 0 0.907984 -1.217485 -0.246546 10 6 0 1.412492 0.018580 0.278835 11 1 0 1.299591 -2.122188 0.191392 12 1 0 0.846305 -1.284273 -1.320970 13 6 0 1.046162 1.197736 -0.267043 14 1 0 1.808460 0.007096 1.279020 15 1 0 1.309797 2.128179 0.201713 16 1 0 0.791262 1.270068 -1.305889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434720 0.000000 3 H 1.078719 2.145521 0.000000 4 H 1.078264 2.139493 1.787399 0.000000 5 C 2.419286 1.350036 3.361013 2.703981 0.000000 6 H 2.153551 1.075776 2.444495 3.058314 2.094994 7 H 3.399408 2.113500 4.250386 3.765475 1.074692 8 H 2.706311 2.112709 3.742751 2.555117 1.072102 9 C 1.882485 2.629809 2.387380 2.354090 3.148951 10 C 2.629787 2.879514 3.487610 2.808547 2.726378 11 H 2.387357 3.487611 2.628617 2.566529 4.065827 12 H 2.354124 2.808601 2.566596 3.138045 3.501982 13 C 3.148978 2.726436 4.065846 3.502021 2.158614 14 H 3.153987 3.577932 4.044899 2.952993 3.253859 15 H 4.014189 3.476834 5.002919 4.188852 2.532859 16 H 3.388981 2.734131 4.137772 4.013317 2.419153 6 7 8 9 10 6 H 0.000000 7 H 2.430660 0.000000 8 H 3.051479 1.810547 0.000000 9 C 3.154072 4.014166 3.388950 0.000000 10 C 3.578016 3.476810 2.734015 1.434716 0.000000 11 H 4.044950 5.002903 4.137763 1.078718 2.145525 12 H 2.953135 4.188800 4.013271 1.078263 2.139478 13 C 3.253983 2.532888 2.419091 2.419257 1.350033 14 H 4.430153 4.050937 2.889805 2.153557 1.075776 15 H 4.051013 2.649099 2.522898 3.399391 2.113506 16 H 2.890007 2.522996 3.053294 2.706243 2.112700 11 12 13 14 15 11 H 0.000000 12 H 1.787403 0.000000 13 C 3.360994 2.703899 0.000000 14 H 2.444532 3.058321 2.095002 0.000000 15 H 4.250392 3.765398 1.074692 2.430689 0.000000 16 H 3.742680 2.554979 1.072103 3.051482 1.810552 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): 4.5849454 4.0257098 2.4663346 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 231.7121998767 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.628969602 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= 2.65D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-07 8.08D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.58D-10 6.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.33D-12 4.20D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.029401605 -0.004498919 -0.004766187 2 6 0.000115766 0.006005744 -0.001175139 3 1 0.000291735 0.000272117 0.000260688 4 1 -0.000354853 -0.000150426 -0.000300983 5 6 -0.029223908 -0.001569608 0.005333026 6 1 -0.000312320 0.000202175 0.000058390 7 1 -0.000882180 0.000032762 0.000125343 8 1 0.000918900 -0.000291765 -0.000776349 9 6 -0.029405801 -0.004483911 0.004769230 10 6 -0.000107382 0.006005163 0.001168605 11 1 -0.000290895 0.000272303 -0.000260556 12 1 0.000353317 -0.000151531 0.000301218 13 6 0.029219895 -0.001587712 -0.005329670 14 1 0.000314364 0.000201956 -0.000059523 15 1 0.000881885 0.000032155 -0.000124879 16 1 -0.000920128 -0.000290501 0.000776785 ------------------------------------------------------------------- Cartesian Forces: Max 0.029405801 RMS 0.008738574 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 = 0.000017491 at pt 28 Maximum DWI gradient std dev = 0.010867826 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 0.94276 # 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 -0.885693 -1.220238 0.242549 2 6 0 -1.412349 0.023974 -0.279735 3 1 0 -1.297707 -2.119782 -0.189556 4 1 0 -0.849128 -1.285120 1.319402 5 6 0 -1.068451 1.197281 0.271069 6 1 0 -1.812043 0.009665 -1.278349 7 1 0 -1.318800 2.129846 -0.200143 8 1 0 -0.781878 1.268344 1.301120 9 6 0 0.884894 -1.220801 -0.242569 10 6 0 1.412333 0.023049 0.279776 11 1 0 1.296307 -2.120633 0.189507 12 1 0 0.848319 -1.285603 -1.319426 13 6 0 1.069267 1.196570 -0.271086 14 1 0 1.811914 0.008478 1.278431 15 1 0 1.320199 2.128986 0.200111 16 1 0 0.782802 1.267780 -1.301157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448520 0.000000 3 H 1.079652 2.148712 0.000000 4 H 1.079425 2.142004 1.781807 0.000000 5 C 2.424585 1.341008 3.356731 2.703594 0.000000 6 H 2.164235 1.075728 2.446335 3.058101 2.089033 7 H 3.406849 2.109451 4.249694 3.767174 1.074427 8 H 2.706361 2.108329 3.737324 2.554414 1.071531 9 C 1.835843 2.613077 2.361086 2.334678 3.150635 10 C 2.613058 2.879563 3.486590 2.811820 2.744665 11 H 2.361070 3.486595 2.621565 2.564691 4.075204 12 H 2.334703 2.811862 2.564740 3.137632 3.516873 13 C 3.150659 2.744718 4.075219 3.516913 2.205396 14 H 3.140045 3.581061 4.044035 2.959091 3.274833 15 H 4.010619 3.482549 5.005727 4.197012 2.564908 16 H 3.370035 2.721956 4.127923 4.005973 2.429815 6 7 8 9 10 6 H 0.000000 7 H 2.429194 0.000000 8 H 3.049454 1.812254 0.000000 9 C 3.140120 4.010599 3.370006 0.000000 10 C 3.581136 3.482529 2.721849 1.448516 0.000000 11 H 4.044083 5.005716 4.127917 1.079652 2.148716 12 H 2.959211 4.196962 4.005926 1.079425 2.141991 13 C 3.274946 2.564937 2.429757 2.424560 1.341005 14 H 4.435109 4.060512 2.883667 2.164240 1.075727 15 H 4.060579 2.669180 2.524213 3.406835 2.109457 16 H 2.883850 2.524306 3.036457 2.706301 2.108321 11 12 13 14 15 11 H 0.000000 12 H 1.781810 0.000000 13 C 3.356714 2.703520 0.000000 14 H 2.446369 3.058108 2.089040 0.000000 15 H 4.249699 3.767105 1.074426 2.429221 0.000000 16 H 3.737260 2.554288 1.071532 3.049458 1.812258 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): 4.5807345 4.0196152 2.4623524 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 231.6800040859 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.634836052 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= 2.49D-03 1.19D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.91D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 7.71D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.23D-10 6.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-12 4.33D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032054331 -0.004351452 -0.005685052 2 6 0.000290398 0.005134981 -0.001599936 3 1 0.000575128 0.000261760 0.000218539 4 1 -0.000001793 -0.000125696 -0.000400238 5 6 -0.032415165 -0.000839393 0.006266229 6 1 -0.000460584 0.000111646 0.000086946 7 1 -0.001563776 0.000067913 0.000309874 8 1 0.000771413 -0.000257905 -0.000795468 9 6 -0.032058488 -0.004333735 0.005687719 10 6 -0.000282976 0.005134758 0.001594034 11 1 -0.000574488 0.000262161 -0.000218363 12 1 0.000000566 -0.000126452 0.000400469 13 6 0.032411886 -0.000859995 -0.006263237 14 1 0.000462224 0.000111391 -0.000087897 15 1 0.001563676 0.000066796 -0.000309409 16 1 -0.000772351 -0.000256777 0.000795791 ------------------------------------------------------------------- Cartesian Forces: Max 0.032415165 RMS 0.009581032 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 = 0.000014753 at pt 33 Maximum DWI gradient std dev = 0.007873758 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 = 0.31419 NET REACTION COORDINATE UP TO THIS POINT = 1.25695 # 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 -0.862957 -1.223079 0.238319 2 6 0 -1.412061 0.027318 -0.280901 3 1 0 -1.292075 -2.118342 -0.188192 4 1 0 -0.847847 -1.286035 1.316833 5 6 0 -1.091807 1.196787 0.275450 6 1 0 -1.816465 0.010031 -1.277534 7 1 0 -1.334677 2.130591 -0.196855 8 1 0 -0.775809 1.266624 1.296488 9 6 0 0.862155 -1.223629 -0.238337 10 6 0 1.412050 0.026393 0.280939 11 1 0 1.290680 -2.119190 0.188145 12 1 0 0.847029 -1.286523 -1.316854 13 6 0 1.092622 1.196061 -0.275464 14 1 0 1.816349 0.008842 1.277610 15 1 0 1.336075 2.129719 0.196826 16 1 0 0.776726 1.266069 -1.296524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461027 0.000000 3 H 1.080532 2.151011 0.000000 4 H 1.080455 2.143826 1.776281 0.000000 5 C 2.430947 1.334071 3.353379 2.703405 0.000000 6 H 2.174293 1.075694 2.447779 3.057572 2.084533 7 H 3.414528 2.106373 4.249155 3.768499 1.074266 8 H 2.706647 2.104484 3.732131 2.553756 1.071099 9 C 1.789752 2.595908 2.333181 2.312263 3.152833 10 C 2.595892 2.879456 3.483140 2.811171 2.763901 11 H 2.333170 3.483146 2.610029 2.557613 4.084062 12 H 2.312281 2.811204 2.557649 3.131919 3.530063 13 C 3.152856 2.763951 4.084074 3.530103 2.252828 14 H 3.126729 3.584959 4.041755 2.962463 3.297409 15 H 4.009828 3.492931 5.010133 4.206104 2.602144 16 H 3.352636 2.712339 4.118565 3.997763 2.442809 6 7 8 9 10 6 H 0.000000 7 H 2.428325 0.000000 8 H 3.047554 1.813517 0.000000 9 C 3.126796 4.009811 3.352608 0.000000 10 C 3.585026 3.492913 2.712239 1.461023 0.000000 11 H 4.041800 5.010125 4.118560 1.080532 2.151015 12 H 2.962566 4.206056 3.997715 1.080455 2.143814 13 C 3.297514 2.602173 2.442754 2.430924 1.334069 14 H 4.441407 4.074902 2.881259 2.174297 1.075694 15 H 4.074963 2.699611 2.532636 3.414515 2.106378 16 H 2.881429 2.532724 3.022264 2.706595 2.104477 11 12 13 14 15 11 H 0.000000 12 H 1.776283 0.000000 13 C 3.353363 2.703337 0.000000 14 H 2.447811 3.057580 2.084540 0.000000 15 H 4.249160 3.768435 1.074265 2.428348 0.000000 16 H 3.732073 2.553641 1.071100 3.047556 1.813521 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): 4.5761461 4.0106460 2.4571618 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 231.6350141547 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.chk" B after Tr= 0.000000 -0.000004 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) = -231.640987682 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= 2.37D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.02D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 7.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.05D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-12 3.92D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-14 1.93D-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 0.031453051 -0.003601123 -0.006011238 2 6 0.000492965 0.003717758 -0.001859518 3 1 0.000844489 0.000223810 0.000150402 4 1 0.000372032 -0.000076622 -0.000466663 5 6 -0.033086126 -0.000142578 0.006695992 6 1 -0.000579060 -0.000025751 0.000119507 7 1 -0.002273631 0.000072550 0.000509996 8 1 0.000469302 -0.000166031 -0.000741007 9 6 -0.031456687 -0.003583088 0.006013606 10 6 -0.000486894 0.003717794 0.001854244 11 1 -0.000844027 0.000224390 -0.000150204 12 1 -0.000373008 -0.000077037 0.000466868 13 6 0.033083669 -0.000163791 -0.006693400 14 1 0.000580347 -0.000026062 -0.000120309 15 1 0.002273615 0.000070946 -0.000509540 16 1 -0.000470038 -0.000165166 0.000741263 ------------------------------------------------------------------- Cartesian Forces: Max 0.033086126 RMS 0.009581134 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= -0.0033163961 Current lowest Hessian eigenvalue = 0.0004372286 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011621 at pt 45 Maximum DWI gradient std dev = 0.006447271 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 1.57112 # 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 -0.841053 -1.225316 0.233984 2 6 0 -1.411642 0.029623 -0.282228 3 1 0 -1.284287 -2.117100 -0.187324 4 1 0 -0.843627 -1.286469 1.313568 5 6 0 -1.115560 1.196754 0.280117 6 1 0 -1.821851 0.009183 -1.276414 7 1 0 -1.356784 2.131100 -0.191796 8 1 0 -0.772583 1.265757 1.292149 9 6 0 0.840248 -1.225853 -0.234001 10 6 0 1.411635 0.028698 0.282262 11 1 0 1.282895 -2.117943 0.187279 12 1 0 0.842802 -1.286959 -1.313587 13 6 0 1.116374 1.196012 -0.280130 14 1 0 1.821745 0.007991 1.276483 15 1 0 1.358182 2.130213 0.191771 16 1 0 0.773494 1.265209 -1.292183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472045 0.000000 3 H 1.081313 2.152590 0.000000 4 H 1.081318 2.145065 1.771104 0.000000 5 C 2.438012 1.328944 3.350910 2.703399 0.000000 6 H 2.183405 1.075683 2.448708 3.056738 2.081336 7 H 3.422396 2.104138 4.248821 3.769513 1.074195 8 H 2.707368 2.101211 3.727520 2.553305 1.070795 9 C 1.745218 2.578673 2.304376 2.287812 3.155714 10 C 2.578659 2.879157 3.477492 2.807038 2.784075 11 H 2.304369 3.477500 2.594369 2.545972 4.092483 12 H 2.287825 2.807064 2.545999 3.121857 3.541738 13 C 3.155735 2.784122 4.092493 3.541778 2.301175 14 H 3.114216 3.589546 4.038091 2.963311 3.321696 15 H 4.012230 3.508430 5.016575 4.216647 2.645478 16 H 3.337463 2.705828 4.110376 3.989496 2.458728 6 7 8 9 10 6 H 0.000000 7 H 2.428006 0.000000 8 H 3.045891 1.814442 0.000000 9 C 3.114276 4.012215 3.337436 0.000000 10 C 3.589608 3.508414 2.705734 1.472042 0.000000 11 H 4.038132 5.016569 4.110371 1.081313 2.152594 12 H 2.963401 4.216601 3.989447 1.081317 2.145055 13 C 3.321793 2.645506 2.458675 2.437992 1.328942 14 H 4.448941 4.094689 2.883185 2.183408 1.075683 15 H 4.094746 2.741927 2.549172 3.422385 2.104142 16 H 2.883343 2.549256 3.011499 2.707322 2.101204 11 12 13 14 15 11 H 0.000000 12 H 1.771106 0.000000 13 C 3.350895 2.703336 0.000000 14 H 2.448739 3.056745 2.081343 0.000000 15 H 4.248825 3.769455 1.074194 2.428027 0.000000 16 H 3.727467 2.553199 1.070796 3.045894 1.814445 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): 4.5718345 3.9976266 2.4505740 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 231.5725532062 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.646994890 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= 2.27D-03 1.15D-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= 1.45D-07 6.27D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-10 5.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.89D-12 2.92D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028321159 -0.002532338 -0.005713310 2 6 0.000629191 0.002293036 -0.001915129 3 1 0.001009003 0.000173925 0.000088608 4 1 0.000643956 -0.000014846 -0.000472695 5 6 -0.032107044 0.000263214 0.006660332 6 1 -0.000655622 -0.000173782 0.000153946 7 1 -0.002896933 0.000033778 0.000683321 8 1 0.000105513 -0.000040388 -0.000639833 9 6 -0.028324018 -0.002515796 0.005715409 10 6 -0.000624478 0.002293226 0.001910476 11 1 -0.001008701 0.000174609 -0.000088396 12 1 -0.000644697 -0.000014998 0.000472867 13 6 0.032105191 0.000242577 -0.006658140 14 1 0.000656600 -0.000174145 -0.000154627 15 1 0.002896941 0.000031763 -0.000682887 16 1 -0.000106061 -0.000039836 0.000640057 ------------------------------------------------------------------- Cartesian Forces: Max 0.032107044 RMS 0.008984195 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 = 0.000008712 at pt 33 Maximum DWI gradient std dev = 0.005510167 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 = 1.88527 # 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 -0.820629 -1.226853 0.229780 2 6 0 -1.411151 0.031027 -0.283645 3 1 0 -1.274975 -2.116066 -0.186791 4 1 0 -0.837225 -1.286316 1.310021 5 6 0 -1.139970 1.196955 0.285015 6 1 0 -1.828182 0.006993 -1.274918 7 1 0 -1.385716 2.131087 -0.184982 8 1 0 -0.772565 1.265982 1.288234 9 6 0 0.819823 -1.227378 -0.229796 10 6 0 1.411147 0.030102 0.283675 11 1 0 1.273585 -2.116902 0.186748 12 1 0 0.836394 -1.286807 -1.310038 13 6 0 1.140782 1.196198 -0.285026 14 1 0 1.828083 0.005798 1.274981 15 1 0 1.387114 2.130180 0.184960 16 1 0 0.773471 1.265438 -1.288267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481413 0.000000 3 H 1.081971 2.153586 0.000000 4 H 1.082003 2.145823 1.766509 0.000000 5 C 2.445379 1.325255 3.349170 2.703503 0.000000 6 H 2.191268 1.075692 2.448966 3.055577 2.079191 7 H 3.430322 2.102530 4.248596 3.770215 1.074192 8 H 2.708664 2.098502 3.723757 2.553210 1.070608 9 C 1.703612 2.561978 2.275916 2.262812 3.159622 10 C 2.561966 2.878754 3.470249 2.800272 2.805307 11 H 2.275911 3.470256 2.575789 2.531231 4.100799 12 H 2.262822 2.800291 2.531251 3.108972 3.552363 13 C 3.159642 2.805350 4.100807 3.552403 2.350909 14 H 3.102830 3.594801 4.033367 2.962205 3.347869 15 H 4.018185 3.529351 5.025487 4.229171 2.695750 16 H 3.325228 2.702890 4.104138 3.982071 2.478137 6 7 8 9 10 6 H 0.000000 7 H 2.428067 0.000000 8 H 3.044524 1.815138 0.000000 9 C 3.102883 4.018171 3.325201 0.000000 10 C 3.594857 3.529337 2.702801 1.481410 0.000000 11 H 4.033405 5.025482 4.104133 1.081971 2.153589 12 H 2.962282 4.229128 3.982022 1.082003 2.145813 13 C 3.347960 2.695777 2.478086 2.445361 1.325254 14 H 4.457607 4.120297 2.889915 2.191270 1.075692 15 H 4.120351 2.797399 2.574541 3.430312 2.102534 16 H 2.890062 2.574621 3.004761 2.708624 2.098496 11 12 13 14 15 11 H 0.000000 12 H 1.766511 0.000000 13 C 3.349156 2.703446 0.000000 14 H 2.448995 3.055585 2.079197 0.000000 15 H 4.248599 3.770161 1.074192 2.428085 0.000000 16 H 3.723709 2.553114 1.070609 3.044526 1.815140 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): 4.5685150 3.9788126 2.4422069 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 231.4811983978 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.652569007 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= 2.19D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 9.74D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 5.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.28D-10 5.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.74D-12 2.70D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.72D-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 0.023411179 -0.001392151 -0.004850146 2 6 0.000583090 0.001137134 -0.001786325 3 1 0.001018742 0.000128966 0.000055454 4 1 0.000755140 0.000052297 -0.000416595 5 6 -0.030148781 0.000340683 0.006252116 6 1 -0.000688399 -0.000302722 0.000184753 7 1 -0.003349216 -0.000052638 0.000802566 8 1 -0.000250640 0.000092026 -0.000518451 9 6 -0.023413181 -0.001378382 0.004851971 10 6 -0.000579562 0.001137317 0.001782292 11 1 -0.001018566 0.000129651 -0.000055233 12 1 -0.000755662 0.000052293 0.000416738 13 6 0.030147280 0.000321320 -0.006250294 14 1 0.000689116 -0.000303124 -0.000185335 15 1 0.003349198 -0.000054941 -0.000802168 16 1 0.000250263 0.000092269 0.000518658 ------------------------------------------------------------------- Cartesian Forces: Max 0.030148781 RMS 0.008013262 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 = 0.000006370 at pt 33 Maximum DWI gradient std dev = 0.005022358 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 = 2.19937 # 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 -0.802520 -1.227622 0.226024 2 6 0 -1.410761 0.031685 -0.285071 3 1 0 -1.265176 -2.115169 -0.186301 4 1 0 -0.829688 -1.285426 1.306657 5 6 0 -1.165343 1.197172 0.290077 6 1 0 -1.835435 0.003414 -1.273006 7 1 0 -1.421813 2.130161 -0.176547 8 1 0 -0.776098 1.267483 1.284842 9 6 0 0.801712 -1.228137 -0.226038 10 6 0 1.410760 0.030760 0.285099 11 1 0 1.263787 -2.115999 0.186260 12 1 0 0.828853 -1.285917 -1.306672 13 6 0 1.166153 1.196399 -0.290086 14 1 0 1.835343 0.002215 1.273065 15 1 0 1.423211 2.129229 0.176530 16 1 0 0.777001 1.266941 -1.284873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488970 0.000000 3 H 1.082498 2.154050 0.000000 4 H 1.082518 2.146165 1.762681 0.000000 5 C 2.452625 1.322644 3.347911 2.703589 0.000000 6 H 2.197603 1.075715 2.448371 3.054062 2.077814 7 H 3.438065 2.101309 4.248230 3.770509 1.074236 8 H 2.710598 2.096336 3.720994 2.553565 1.070520 9 C 1.666709 2.546699 2.249540 2.239174 3.165091 10 C 2.546689 2.878555 3.462349 2.792049 2.827870 11 H 2.249537 3.462356 2.556258 2.515508 4.109568 12 H 2.239181 2.792062 2.515521 3.095197 3.562605 13 C 3.165110 2.827910 4.109576 3.562643 2.402595 14 H 3.093075 3.600813 4.028186 2.959990 3.376137 15 H 4.027999 3.555864 5.037259 4.244127 2.753585 16 H 3.316706 2.704027 4.100733 3.976437 2.501606 6 7 8 9 10 6 H 0.000000 7 H 2.428241 0.000000 8 H 3.043461 1.815714 0.000000 9 C 3.093122 4.027986 3.316679 0.000000 10 C 3.600864 3.555850 2.703944 1.488967 0.000000 11 H 4.028219 5.037256 4.100727 1.082498 2.154053 12 H 2.960057 4.244086 3.976388 1.082518 2.146157 13 C 3.376222 2.753611 2.501558 2.452609 1.322643 14 H 4.467336 4.151938 2.901838 2.197605 1.075715 15 H 4.151989 2.866849 2.609199 3.438056 2.101312 16 H 2.901976 2.609275 3.002590 2.710563 2.096331 11 12 13 14 15 11 H 0.000000 12 H 1.762682 0.000000 13 C 3.347897 2.703537 0.000000 14 H 2.448398 3.054071 2.077819 0.000000 15 H 4.248231 3.770460 1.074235 2.428257 0.000000 16 H 3.720950 2.553477 1.070521 3.043462 1.815716 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): 4.5668735 3.9519656 2.4314733 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 231.3401290334 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.chk" B after Tr= 0.000000 -0.000050 0.000000 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657544761 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= 2.11D-03 1.15D-02. 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 5.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.74D-10 5.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-12 2.77D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-14 1.46D-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 0.017581704 -0.000368798 -0.003595189 2 6 0.000258306 0.000336644 -0.001522286 3 1 0.000877736 0.000098462 0.000058775 4 1 0.000710735 0.000119181 -0.000314682 5 6 -0.027666565 0.000183328 0.005581433 6 1 -0.000682140 -0.000392984 0.000204544 7 1 -0.003578016 -0.000178212 0.000855518 8 1 -0.000557432 0.000207246 -0.000395394 9 6 -0.017582895 -0.000358508 0.003596729 10 6 -0.000255737 0.000336615 0.001518867 11 1 -0.000877647 0.000099050 -0.000058549 12 1 -0.000711060 0.000119213 0.000314802 13 6 0.027665229 0.000165606 -0.005579943 14 1 0.000682646 -0.000393406 -0.000205044 15 1 0.003577937 -0.000180652 -0.000855169 16 1 0.000557200 0.000207218 0.000395588 ------------------------------------------------------------------- Cartesian Forces: Max 0.027666565 RMS 0.006884186 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 = 0.000004341 at pt 33 Maximum DWI gradient std dev = 0.004925389 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 = 2.51336 # 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 -0.787631 -1.227593 0.223066 2 6 0 -1.410794 0.031750 -0.286419 3 1 0 -1.256177 -2.114296 -0.185459 4 1 0 -0.822190 -1.283620 1.303944 5 6 0 -1.191864 1.197219 0.295199 6 1 0 -1.843544 -0.001475 -1.270718 7 1 0 -1.464765 2.127905 -0.166829 8 1 0 -0.783500 1.270334 1.282060 9 6 0 0.786822 -1.228099 -0.223078 10 6 0 1.410795 0.030825 0.286443 11 1 0 1.254789 -2.115120 0.185421 12 1 0 0.821351 -1.284111 -1.303957 13 6 0 1.192674 1.196429 -0.295208 14 1 0 1.843457 -0.002679 1.270771 15 1 0 1.466162 2.126945 0.166816 16 1 0 0.784401 1.269790 -1.282090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494608 0.000000 3 H 1.082899 2.153976 0.000000 4 H 1.082880 2.146137 1.759741 0.000000 5 C 2.459334 1.320806 3.346835 2.703477 0.000000 6 H 2.202205 1.075741 2.446794 3.052203 2.076933 7 H 3.445272 2.100258 4.247367 3.770223 1.074300 8 H 2.713140 2.094688 3.719242 2.554341 1.070515 9 C 1.636443 2.533920 2.227242 2.218963 3.172693 10 C 2.533912 2.879156 3.454993 2.783755 2.852085 11 H 2.227240 3.454999 2.538208 2.501265 4.119436 12 H 2.218968 2.783765 2.501273 3.082592 3.573141 13 C 3.172711 2.852122 4.119443 3.573178 2.456543 14 H 3.085567 3.607794 4.023339 2.957631 3.406563 15 H 4.041741 3.587776 5.052064 4.261638 2.818860 16 H 3.312658 2.709795 4.101049 3.973488 2.529571 6 7 8 9 10 6 H 0.000000 7 H 2.428230 0.000000 8 H 3.042674 1.816268 0.000000 9 C 3.085609 4.041729 3.312631 0.000000 10 C 3.607841 3.587763 2.709717 1.494605 0.000000 11 H 4.023369 5.052060 4.101041 1.082899 2.153979 12 H 2.957689 4.261601 3.973440 1.082880 2.146130 13 C 3.406642 2.818884 2.529525 2.459320 1.320805 14 H 4.478073 4.189322 2.919177 2.202207 1.075742 15 H 4.189370 2.949856 2.653022 3.445263 2.100260 16 H 2.919304 2.653095 3.005525 2.713109 2.094684 11 12 13 14 15 11 H 0.000000 12 H 1.759742 0.000000 13 C 3.346822 2.703430 0.000000 14 H 2.446819 3.052211 2.076937 0.000000 15 H 4.247368 3.770179 1.074300 2.428243 0.000000 16 H 3.719203 2.554262 1.070516 3.042676 1.816270 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): 4.5674743 3.9149604 2.4177408 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 231.1223618365 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.661876042 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= 2.04D-03 1.13D-02. 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= 7.17D-10 4.80D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.24D-12 2.97D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 1.32D-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 0.011875254 0.000414117 -0.002234668 2 6 -0.000367184 -0.000129876 -0.001183772 3 1 0.000643990 0.000082520 0.000092031 4 1 0.000566582 0.000179246 -0.000195749 5 6 -0.024969005 -0.000071217 0.004759597 6 1 -0.000646497 -0.000436241 0.000207160 7 1 -0.003566081 -0.000319600 0.000842461 8 1 -0.000792891 0.000287175 -0.000281632 9 6 -0.011875769 0.000420915 0.002235923 10 6 0.000369016 -0.000130323 0.001180947 11 1 -0.000643951 0.000082951 -0.000091807 12 1 -0.000566741 0.000179241 0.000195849 13 6 0.024967741 -0.000087154 -0.004758396 14 1 0.000646842 -0.000436666 -0.000207588 15 1 0.003565924 -0.000322020 -0.000842173 16 1 0.000792770 0.000286932 0.000281815 ------------------------------------------------------------------- Cartesian Forces: Max 0.024969005 RMS 0.005808096 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 = 0.000002428 at pt 33 Maximum DWI gradient std dev = 0.005026001 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 = 0.31388 NET REACTION COORDINATE UP TO THIS POINT = 2.82725 # 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 -0.776515 -1.226810 0.221152 2 6 0 -1.411688 0.031380 -0.287589 3 1 0 -1.249069 -2.113351 -0.183875 4 1 0 -0.815692 -1.280774 1.302219 5 6 0 -1.219394 1.196977 0.300214 6 1 0 -1.852340 -0.007416 -1.268198 7 1 0 -1.513068 2.124051 -0.156438 8 1 0 -0.794875 1.274400 1.279972 9 6 0 0.775706 -1.227310 -0.221163 10 6 0 1.411690 0.030455 0.287610 11 1 0 1.247681 -2.114170 0.183840 12 1 0 0.814852 -1.281265 -1.302231 13 6 0 1.220202 1.196169 -0.300221 14 1 0 1.852257 -0.008626 1.268246 15 1 0 1.514463 2.123058 0.156429 16 1 0 0.795775 1.273852 -1.279999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498434 0.000000 3 H 1.083193 2.153386 0.000000 4 H 1.083122 2.145798 1.757690 0.000000 5 C 2.465185 1.319509 3.345667 2.703005 0.000000 6 H 2.205104 1.075766 2.444311 3.050102 2.076318 7 H 3.451573 2.099226 4.245706 3.769197 1.074357 8 H 2.716154 2.093515 3.718332 2.555355 1.070578 9 C 1.614011 2.524561 2.210469 2.203656 3.182676 10 C 2.524554 2.881375 3.449325 2.776686 2.878114 11 H 2.210468 3.449330 2.523683 2.490548 4.130823 12 H 2.203658 2.776692 2.490554 3.072757 3.584365 13 C 3.182693 2.878149 4.130830 3.584400 2.512400 14 H 3.080718 3.616015 4.019545 2.955920 3.438838 15 H 4.058865 3.624173 5.069524 4.281183 2.890031 16 H 3.313437 2.720571 4.105608 3.973763 2.562009 6 7 8 9 10 6 H 0.000000 7 H 2.427811 0.000000 8 H 3.042113 1.816861 0.000000 9 C 3.080755 4.058854 3.313410 0.000000 10 C 3.616057 3.624160 2.720499 1.498432 0.000000 11 H 4.019572 5.069521 4.105600 1.083193 2.153388 12 H 2.955971 4.281149 3.973716 1.083122 2.145792 13 C 3.438911 2.890053 2.561966 2.465173 1.319509 14 H 4.489720 4.231247 2.941701 2.205106 1.075766 15 H 4.231293 3.043654 2.704739 3.451565 2.099228 16 H 2.941819 2.704808 3.013905 2.716128 2.093511 11 12 13 14 15 11 H 0.000000 12 H 1.757691 0.000000 13 C 3.345656 2.702964 0.000000 14 H 2.444333 3.050110 2.076322 0.000000 15 H 4.245706 3.769159 1.074356 2.427822 0.000000 16 H 3.718298 2.555285 1.070579 3.042114 1.816862 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): 4.5706185 3.8670802 2.4007214 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 230.8082857486 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.665617704 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= 1.98D-03 1.11D-02. 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= 3.96D-12 3.13D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007285990 0.000918575 -0.001074322 2 6 -0.001189295 -0.000349284 -0.000834581 3 1 0.000406729 0.000074802 0.000138474 4 1 0.000401807 0.000225317 -0.000091319 5 6 -0.022281027 -0.000307787 0.003899206 6 1 -0.000594661 -0.000437293 0.000191576 7 1 -0.003344942 -0.000440706 0.000773883 8 1 -0.000948132 0.000323408 -0.000184424 9 6 -0.007286004 0.000922539 0.001075314 10 6 0.001190581 -0.000350277 0.000832305 11 1 -0.000406714 0.000075075 -0.000138260 12 1 -0.000401840 0.000225256 0.000091401 13 6 0.022279820 -0.000321960 -0.003898248 14 1 0.000594889 -0.000437705 -0.000191940 15 1 0.003344716 -0.000442972 -0.000773660 16 1 0.000948084 0.000323013 0.000184594 ------------------------------------------------------------------- Cartesian Forces: Max 0.022281027 RMS 0.004928868 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 = 0.000000849 at pt 33 Maximum DWI gradient std dev = 0.005251676 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 = 0.31387 NET REACTION COORDINATE UP TO THIS POINT = 3.14112 # 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 -0.768891 -1.225389 0.220284 2 6 0 -1.413828 0.030720 -0.288508 3 1 0 -1.244157 -2.112312 -0.181307 4 1 0 -0.810526 -1.276899 1.301540 5 6 0 -1.247530 1.196411 0.304929 6 1 0 -1.861592 -0.014041 -1.265660 7 1 0 -1.564244 2.118647 -0.146131 8 1 0 -0.809932 1.279318 1.278596 9 6 0 0.768082 -1.225885 -0.220293 10 6 0 1.413832 0.029793 0.288527 11 1 0 1.242769 -2.113128 0.181275 12 1 0 0.809686 -1.277392 -1.301551 13 6 0 1.248336 1.195585 -0.304935 14 1 0 1.861513 -0.015258 1.265704 15 1 0 1.565637 2.117620 0.146125 16 1 0 0.810831 1.278763 -1.278621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500874 0.000000 3 H 1.083413 2.152409 0.000000 4 H 1.083284 2.145250 1.756356 0.000000 5 C 2.470096 1.318582 3.344261 2.702123 0.000000 6 H 2.206670 1.075789 2.441268 3.047962 2.075818 7 H 3.456795 2.098175 4.243195 3.767437 1.074376 8 H 2.719424 2.092727 3.717932 2.556320 1.070697 9 C 1.598872 2.518817 2.199176 2.193304 3.194693 10 C 2.518813 2.885937 3.445905 2.771535 2.905875 11 H 2.199176 3.445909 2.513219 2.484007 4.143660 12 H 2.193306 2.771539 2.484011 3.066134 3.596195 13 C 3.194710 2.905907 4.143668 3.596227 2.569296 14 H 3.078367 3.625679 4.017046 2.955134 3.472373 15 H 4.078140 3.663505 5.088661 4.301615 2.964414 16 H 3.318587 2.736247 4.114178 3.977115 2.598319 6 7 8 9 10 6 H 0.000000 7 H 2.426957 0.000000 8 H 3.041711 1.817500 0.000000 9 C 3.078400 4.078130 3.318560 0.000000 10 C 3.625717 3.663493 2.736179 1.500872 0.000000 11 H 4.017070 5.088658 4.114168 1.083413 2.152411 12 H 2.955177 4.301584 3.977070 1.083283 2.145244 13 C 3.472440 2.964434 2.598278 2.470086 1.318581 14 H 4.502146 4.275820 2.968621 2.206671 1.075789 15 H 4.275864 3.143496 2.761986 3.456788 2.098177 16 H 2.968730 2.762050 3.027578 2.719402 2.092723 11 12 13 14 15 11 H 0.000000 12 H 1.756357 0.000000 13 C 3.344250 2.702086 0.000000 14 H 2.441288 3.047970 2.075821 0.000000 15 H 4.243195 3.767404 1.074376 2.426967 0.000000 16 H 3.717902 2.556258 1.070698 3.041712 1.817502 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): 4.5762664 3.8098556 2.3807636 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 230.4005324010 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.668869683 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= 1.93D-03 1.07D-02. 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= 3.69D-12 3.23D-07. 22 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= 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 0.004246035 0.001199071 -0.000270916 2 6 -0.002005407 -0.000434954 -0.000527003 3 1 0.000234438 0.000068403 0.000181273 4 1 0.000276044 0.000253857 -0.000018995 5 6 -0.019751396 -0.000476975 0.003097951 6 1 -0.000538506 -0.000412368 0.000163945 7 1 -0.002993806 -0.000510646 0.000668446 8 1 -0.001027067 0.000321017 -0.000109221 9 6 -0.004245710 0.001201171 0.000271684 10 6 0.002006290 -0.000436481 0.000525200 11 1 -0.000234433 0.000068560 -0.000181077 12 1 -0.000275991 0.000253761 0.000019060 13 6 0.019750261 -0.000489513 -0.003097192 14 1 0.000538651 -0.000412756 -0.000164251 15 1 0.002993539 -0.000512678 -0.000668283 16 1 0.001027058 0.000320532 0.000109376 ------------------------------------------------------------------- Cartesian Forces: Max 0.019751396 RMS 0.004259871 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 = 0.000000101 at pt 79 Maximum DWI gradient std dev = 0.005699736 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 = 3.45512 # 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 -0.763808 -1.223445 0.220271 2 6 0 -1.417382 0.029856 -0.289152 3 1 0 -1.240914 -2.111230 -0.177696 4 1 0 -0.806362 -1.272101 1.301741 5 6 0 -1.275902 1.195547 0.309215 6 1 0 -1.871111 -0.021071 -1.263275 7 1 0 -1.615974 2.112008 -0.136527 8 1 0 -0.828094 1.284661 1.277858 9 6 0 0.763000 -1.223939 -0.220280 10 6 0 1.417387 0.028926 0.289167 11 1 0 1.239526 -2.112043 0.177667 12 1 0 0.805524 -1.272596 -1.301751 13 6 0 1.276706 1.194703 -0.309219 14 1 0 1.871034 -0.022295 1.263314 15 1 0 1.617363 2.110946 0.136524 16 1 0 0.828993 1.284097 -1.277882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502476 0.000000 3 H 1.083591 2.151235 0.000000 4 H 1.083400 2.144616 1.755478 0.000000 5 C 2.474202 1.317913 3.342615 2.700900 0.000000 6 H 2.207427 1.075816 2.438113 3.045993 2.075369 7 H 3.461032 2.097162 4.240059 3.765140 1.074354 8 H 2.722723 2.092203 3.717678 2.556966 1.070861 9 C 1.589096 2.516110 2.191978 2.186724 3.208020 10 C 2.516107 2.893159 3.444531 2.768219 2.935168 11 H 2.191978 3.444534 2.505767 2.480868 4.157503 12 H 2.186726 2.768221 2.480870 3.062082 3.608222 13 C 3.208037 2.935197 4.157511 3.608253 2.626455 14 H 3.077839 3.636833 4.015517 2.954986 3.506658 15 H 4.098190 3.704297 5.108351 4.321711 3.039533 16 H 3.327048 2.756249 4.125914 3.982837 2.637669 6 7 8 9 10 6 H 0.000000 7 H 2.425837 0.000000 8 H 3.041411 1.818171 0.000000 9 C 3.077868 4.098179 3.327021 0.000000 10 C 3.636867 3.704284 2.756187 1.502475 0.000000 11 H 4.015538 5.108347 4.125903 1.083591 2.151236 12 H 2.955025 4.321683 3.982794 1.083400 2.144611 13 C 3.506720 3.039551 2.637630 2.474193 1.317912 14 H 4.515231 4.321346 2.998940 2.207428 1.075816 15 H 4.321388 3.244846 2.822349 3.461026 2.097164 16 H 2.999040 2.822408 3.045939 2.722705 2.092201 11 12 13 14 15 11 H 0.000000 12 H 1.755479 0.000000 13 C 3.342605 2.700869 0.000000 14 H 2.438130 3.046001 2.075372 0.000000 15 H 4.240058 3.765113 1.074354 2.425844 0.000000 16 H 3.717651 2.556912 1.070862 3.041411 1.818172 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): 4.5842010 3.7461467 2.3586448 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 229.9213944420 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.671720204 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= 1.88D-03 1.02D-02. 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. 22 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= 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 0.002514912 0.001347775 0.000215094 2 6 -0.002636394 -0.000472622 -0.000285629 3 1 0.000139873 0.000060725 0.000213032 4 1 0.000204371 0.000267714 0.000023696 5 6 -0.017444358 -0.000585888 0.002408581 6 1 -0.000483244 -0.000378990 0.000133483 7 1 -0.002600410 -0.000526059 0.000548545 8 1 -0.001044984 0.000294641 -0.000057153 9 6 -0.002514362 0.001348847 -0.000214503 10 6 0.002636976 -0.000474552 0.000284218 11 1 -0.000139871 0.000060816 -0.000212860 12 1 -0.000204264 0.000267616 -0.000023645 13 6 0.017443305 -0.000596959 -0.002407984 14 1 0.000483330 -0.000379346 -0.000133735 15 1 0.002600131 -0.000527831 -0.000548431 16 1 0.001044990 0.000294111 0.000057291 ------------------------------------------------------------------- Cartesian Forces: Max 0.017444358 RMS 0.003735982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000455 at pt 70 Maximum DWI gradient std dev = 0.006136688 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 = 0.31413 NET REACTION COORDINATE UP TO THIS POINT = 3.76925 # 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 -0.760271 -1.221039 0.220914 2 6 0 -1.422285 0.028815 -0.289534 3 1 0 -1.238555 -2.110164 -0.173050 4 1 0 -0.802620 -1.266467 1.302625 5 6 0 -1.304308 1.194421 0.313015 6 1 0 -1.880754 -0.028404 -1.261123 7 1 0 -1.666825 2.104493 -0.127983 8 1 0 -0.848765 1.290105 1.277634 9 6 0 0.759464 -1.221531 -0.220922 10 6 0 1.422291 0.027881 0.289547 11 1 0 1.237167 -2.110976 0.173024 12 1 0 0.801784 -1.266963 -1.302634 13 6 0 1.305111 1.193559 -0.313019 14 1 0 1.880678 -0.029635 1.261158 15 1 0 1.668211 2.103397 0.127982 16 1 0 0.849664 1.289531 -1.277655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503646 0.000000 3 H 1.083746 2.150013 0.000000 4 H 1.083493 2.143993 1.754845 0.000000 5 C 2.477682 1.317430 3.340789 2.699442 0.000000 6 H 2.207780 1.075850 2.435170 3.044335 2.074971 7 H 3.464496 2.096268 4.236601 3.762560 1.074304 8 H 2.725864 2.091840 3.717291 2.557111 1.071058 9 C 1.582661 2.515572 2.187245 2.182503 3.221967 10 C 2.515569 2.902920 3.444609 2.766205 2.965755 11 H 2.187245 3.444612 2.499793 2.479904 4.171851 12 H 2.182504 2.766206 2.479905 3.059654 3.619994 13 C 3.221982 2.965783 4.171860 3.620022 2.683465 14 H 3.078338 3.649333 4.014370 2.954922 3.541387 15 H 4.118014 3.745581 5.127768 4.340596 3.113895 16 H 3.337748 2.779846 4.139896 3.990114 2.679342 6 7 8 9 10 6 H 0.000000 7 H 2.424670 0.000000 8 H 3.041177 1.818848 0.000000 9 C 3.078364 4.118004 3.337722 0.000000 10 C 3.649363 3.745568 2.779787 1.503645 0.000000 11 H 4.014389 5.127763 4.139883 1.083746 2.150014 12 H 2.954956 4.340571 3.990074 1.083492 2.143989 13 C 3.541444 3.113911 2.679305 2.477675 1.317430 14 H 4.528827 4.366806 3.031806 2.207781 1.075850 15 H 4.366845 3.344844 2.884148 3.464491 2.096269 16 H 3.031898 2.884202 3.068251 2.725850 2.091838 11 12 13 14 15 11 H 0.000000 12 H 1.754845 0.000000 13 C 3.340780 2.699416 0.000000 14 H 2.435185 3.044342 2.074973 0.000000 15 H 4.236599 3.762537 1.074304 2.424676 0.000000 16 H 3.717268 2.557065 1.071058 3.041178 1.818849 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): 4.5942526 3.6786983 2.3351770 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 229.3982477457 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.674230271 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= 1.83D-03 9.76D-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. 22 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= 2.50D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001605253 0.001429039 0.000503549 2 6 -0.003008172 -0.000499018 -0.000109667 3 1 0.000098677 0.000052993 0.000235366 4 1 0.000172685 0.000273069 0.000047872 5 6 -0.015368264 -0.000655746 0.001839572 6 1 -0.000428520 -0.000346932 0.000106147 7 1 -0.002223495 -0.000505315 0.000432395 8 1 -0.001021281 0.000258789 -0.000024243 9 6 -0.001604554 0.001429612 -0.000503095 10 6 0.003008529 -0.000501177 0.000108573 11 1 -0.000098675 0.000053055 -0.000235222 12 1 -0.000172547 0.000272992 -0.000047833 13 6 0.015367289 -0.000665517 -0.001839106 14 1 0.000428560 -0.000347253 -0.000106352 15 1 0.002223222 -0.000506837 -0.000432319 16 1 0.001021292 0.000258246 0.000024363 ------------------------------------------------------------------- Cartesian Forces: Max 0.015368264 RMS 0.003298732 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 = 0.006334224 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 = 0.31421 NET REACTION COORDINATE UP TO THIS POINT = 4.08346 # 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 -0.757581 -1.218189 0.222101 2 6 0 -1.428327 0.027588 -0.289685 3 1 0 -1.236495 -2.109144 -0.167336 4 1 0 -0.798797 -1.260004 1.304082 5 6 0 -1.332654 1.193056 0.316322 6 1 0 -1.890360 -0.036049 -1.259231 7 1 0 -1.716157 2.096367 -0.120658 8 1 0 -0.871464 1.295477 1.277802 9 6 0 0.756776 -1.218681 -0.222108 10 6 0 1.428332 0.026651 0.289697 11 1 0 1.235107 -2.109954 0.167314 12 1 0 0.797965 -1.260502 -1.304090 13 6 0 1.333455 1.192176 -0.316325 14 1 0 1.890285 -0.037287 1.259261 15 1 0 1.717540 2.095238 0.120659 16 1 0 0.872362 1.294891 -1.277821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504588 0.000000 3 H 1.083891 2.148811 0.000000 4 H 1.083572 2.143430 1.754334 0.000000 5 C 2.480664 1.317085 3.338816 2.697809 0.000000 6 H 2.207938 1.075892 2.432590 3.043049 2.074633 7 H 3.467367 2.095534 4.233034 3.759874 1.074242 8 H 2.728735 2.091568 3.716600 2.556648 1.071276 9 C 1.578164 2.516431 2.183816 2.179626 3.236062 10 C 2.516429 2.914822 3.445548 2.764880 2.997375 11 H 2.183816 3.445550 2.494155 2.480207 4.186344 12 H 2.179627 2.764881 2.480207 3.058138 3.631146 13 C 3.236078 2.997401 4.186353 3.631171 2.740143 14 H 3.079193 3.662872 4.013045 2.954355 3.576342 15 H 4.137066 3.786823 5.146463 4.357762 3.186832 16 H 3.349934 2.806357 4.155467 3.998310 2.722822 6 7 8 9 10 6 H 0.000000 7 H 2.423611 0.000000 8 H 3.040995 1.819512 0.000000 9 C 3.079216 4.137056 3.349908 0.000000 10 C 3.662899 3.786810 2.806303 1.504587 0.000000 11 H 4.013061 5.146458 4.155453 1.083891 2.148812 12 H 2.954385 4.357739 3.998273 1.083572 2.143427 13 C 3.576394 3.186845 2.722789 2.480658 1.317085 14 H 4.542696 4.411698 3.066572 2.207938 1.075892 15 H 4.411736 3.442166 2.946445 3.467364 2.095535 16 H 3.066656 2.946494 3.093888 2.728723 2.091566 11 12 13 14 15 11 H 0.000000 12 H 1.754335 0.000000 13 C 3.338808 2.697787 0.000000 14 H 2.432603 3.043055 2.074635 0.000000 15 H 4.233032 3.759855 1.074242 2.423617 0.000000 16 H 3.716580 2.556610 1.071276 3.040995 1.819513 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): 4.6063400 3.6095569 2.3110160 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 228.8539421887 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.676443336 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= 1.79D-03 9.27D-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. 22 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= 3.33D-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 0.001129480 0.001467624 0.000692026 2 6 -0.003135744 -0.000519761 0.000013431 3 1 0.000083109 0.000046865 0.000252637 4 1 0.000162808 0.000274913 0.000062491 5 6 -0.013511414 -0.000699444 0.001378718 6 1 -0.000372635 -0.000318424 0.000083358 7 1 -0.001888537 -0.000467980 0.000329511 8 1 -0.000973103 0.000222511 -0.000004582 9 6 -0.001128685 0.001467975 -0.000691677 10 6 0.003135935 -0.000521987 -0.000014271 11 1 -0.000083104 0.000046914 -0.000252520 12 1 -0.000162652 0.000274869 -0.000062463 13 6 0.013510509 -0.000708064 -0.001378359 14 1 0.000372640 -0.000318705 -0.000083522 15 1 0.001888278 -0.000469278 -0.000329463 16 1 0.000973114 0.000221974 0.000004684 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511414 RMS 0.002917415 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 = 0.006342410 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 = 4.39771 # 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 -0.755329 -1.214909 0.223810 2 6 0 -1.435240 0.026165 -0.289637 3 1 0 -1.234447 -2.108167 -0.160450 4 1 0 -0.794547 -1.252651 1.306087 5 6 0 -1.360895 1.191465 0.319146 6 1 0 -1.899716 -0.044040 -1.257612 7 1 0 -1.763785 2.087784 -0.114614 8 1 0 -0.895861 1.300708 1.278277 9 6 0 0.754526 -1.215399 -0.223817 10 6 0 1.435246 0.025223 0.289647 11 1 0 1.233059 -2.108976 0.160430 12 1 0 0.793719 -1.253150 -1.306094 13 6 0 1.361694 1.190567 -0.319148 14 1 0 1.899642 -0.045285 1.257639 15 1 0 1.765164 2.086623 0.114616 16 1 0 0.896760 1.300108 -1.278294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505380 0.000000 3 H 1.084029 2.147645 0.000000 4 H 1.083645 2.142940 1.753896 0.000000 5 C 2.483230 1.316841 3.336701 2.696017 0.000000 6 H 2.207978 1.075938 2.430425 3.042153 2.074360 7 H 3.469769 2.094958 4.229457 3.757170 1.074177 8 H 2.731296 2.091350 3.715508 2.555520 1.071505 9 C 1.574812 2.518112 2.181069 2.177526 3.250048 10 C 2.518110 2.928354 3.446911 2.763709 3.029752 11 H 2.181069 3.446913 2.488283 2.481332 4.200798 12 H 2.177526 2.763709 2.481333 3.057136 3.641416 13 C 3.250062 3.029776 4.200807 3.641439 2.796411 14 H 3.079885 3.677037 4.011106 2.952750 3.611291 15 H 4.155108 3.827727 5.164261 4.372925 3.258126 16 H 3.363187 2.835242 4.172284 4.007009 2.767784 6 7 8 9 10 6 H 0.000000 7 H 2.422725 0.000000 8 H 3.040856 1.820145 0.000000 9 C 3.079905 4.155098 3.363162 0.000000 10 C 3.677061 3.827713 2.835192 1.505379 0.000000 11 H 4.011120 5.164255 4.172269 1.084029 2.147645 12 H 2.952777 4.372905 4.006975 1.083645 2.142938 13 C 3.611339 3.258137 2.767753 2.483226 1.316840 14 H 4.556491 4.455756 3.102734 2.207978 1.075938 15 H 4.455792 3.536386 3.008791 3.469766 2.094959 16 H 3.102812 3.008835 3.122426 2.731287 2.091348 11 12 13 14 15 11 H 0.000000 12 H 1.753896 0.000000 13 C 3.336693 2.695999 0.000000 14 H 2.430436 3.042159 2.074361 0.000000 15 H 4.229455 3.757154 1.074177 2.422729 0.000000 16 H 3.715492 2.555488 1.071505 3.040857 1.820146 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): 4.6203946 3.5401162 2.2866387 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 228.3045309485 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.678394224 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= 1.75D-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. 22 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 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 0.000867609 0.001469362 0.000832336 2 6 -0.003074130 -0.000530865 0.000098310 3 1 0.000076408 0.000042872 0.000267660 4 1 0.000162788 0.000275425 0.000072010 5 6 -0.011858032 -0.000722499 0.001009270 6 1 -0.000314987 -0.000292477 0.000064374 7 1 -0.001600426 -0.000425845 0.000242406 8 1 -0.000912994 0.000189695 0.000006883 9 6 -0.000866759 0.001469623 -0.000832068 10 6 0.003074204 -0.000533035 -0.000098948 11 1 -0.000076401 0.000042915 -0.000267568 12 1 -0.000162622 0.000275415 -0.000071990 13 6 0.011857190 -0.000730098 -0.001008997 14 1 0.000314966 -0.000292716 -0.000064503 15 1 0.001600182 -0.000426947 -0.000242377 16 1 0.000913004 0.000189175 -0.000006798 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858032 RMS 0.002578297 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 = 0.006286433 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 4.71197 # 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 -0.753288 -1.211218 0.226068 2 6 0 -1.442755 0.024541 -0.289412 3 1 0 -1.232323 -2.107222 -0.152235 4 1 0 -0.789634 -1.244319 1.308664 5 6 0 -1.389006 1.189659 0.321508 6 1 0 -1.908555 -0.052393 -1.256294 7 1 0 -1.809714 2.078833 -0.109879 8 1 0 -0.921761 1.305790 1.279014 9 6 0 0.752486 -1.211708 -0.226074 10 6 0 1.442761 0.023594 0.289420 11 1 0 1.230935 -2.108030 0.152218 12 1 0 0.788811 -1.244818 -1.308670 13 6 0 1.389803 1.188743 -0.321510 14 1 0 1.908480 -0.053644 1.256317 15 1 0 1.811088 2.077641 0.109883 16 1 0 0.922660 1.305175 -1.279029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506050 0.000000 3 H 1.084163 2.146512 0.000000 4 H 1.083712 2.142526 1.753511 0.000000 5 C 2.485450 1.316667 3.334428 2.694063 0.000000 6 H 2.207922 1.075988 2.428695 3.041658 2.074147 7 H 3.471791 2.094518 4.225900 3.754486 1.074113 8 H 2.733571 2.091170 3.713970 2.553702 1.071738 9 C 1.572192 2.520200 2.178730 2.175918 3.263802 10 C 2.520199 2.942999 3.448406 2.762254 3.062620 11 H 2.178730 3.448408 2.482002 2.483156 4.215152 12 H 2.175918 2.762254 2.483157 3.056457 3.650623 13 C 3.263816 3.062642 4.215161 3.650644 2.852236 14 H 3.080000 3.691364 4.008222 2.949621 3.645968 15 H 4.172064 3.868093 5.181132 4.385915 3.327746 16 H 3.377329 2.866104 4.190235 4.015971 2.814047 6 7 8 9 10 6 H 0.000000 7 H 2.422015 0.000000 8 H 3.040758 1.820736 0.000000 9 C 3.080018 4.172054 3.377305 0.000000 10 C 3.691385 3.868079 2.866057 1.506049 0.000000 11 H 4.008235 5.181125 4.190219 1.084163 2.146512 12 H 2.949645 4.385896 4.015939 1.083712 2.142524 13 C 3.646012 3.327755 2.814019 2.485447 1.316667 14 H 4.569789 4.498768 3.139879 2.207921 1.075988 15 H 4.498803 3.627465 3.071007 3.471789 2.094518 16 H 3.139950 3.071046 3.153644 2.733564 2.091169 11 12 13 14 15 11 H 0.000000 12 H 1.753511 0.000000 13 C 3.334421 2.694048 0.000000 14 H 2.428704 3.041663 2.074148 0.000000 15 H 4.225897 3.754474 1.074113 2.422019 0.000000 16 H 3.713956 2.553675 1.071738 3.040759 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): 4.6363080 3.4713181 2.2623813 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 227.7605094233 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.680112923 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= 1.72D-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. 21 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= 3.89D-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 0.000713488 0.001437911 0.000944393 2 6 -0.002883887 -0.000529114 0.000157524 3 1 0.000071693 0.000040890 0.000280970 4 1 0.000166400 0.000274771 0.000077862 5 6 -0.010391509 -0.000728664 0.000715688 6 1 -0.000256426 -0.000267770 0.000048328 7 1 -0.001355427 -0.000384175 0.000170179 8 1 -0.000848977 0.000161187 0.000013509 9 6 -0.000712620 0.001438139 -0.000944189 10 6 0.002883880 -0.000531145 -0.000158003 11 1 -0.000071682 0.000040928 -0.000280900 12 1 -0.000166228 0.000274791 -0.000077848 13 6 0.010390722 -0.000735360 -0.000715482 14 1 0.000256387 -0.000267968 -0.000048428 15 1 0.001355199 -0.000385110 -0.000170163 16 1 0.000848987 0.000160688 -0.000013439 ------------------------------------------------------------------- Cartesian Forces: Max 0.010391509 RMS 0.002274949 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 = 0.006255475 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.02624 # 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 -0.751321 -1.207151 0.228918 2 6 0 -1.450621 0.022723 -0.289022 3 1 0 -1.230127 -2.106295 -0.142534 4 1 0 -0.783893 -1.234924 1.311848 5 6 0 -1.416970 1.187651 0.323430 6 1 0 -1.916583 -0.061093 -1.255313 7 1 0 -1.854003 2.069564 -0.106474 8 1 0 -0.949063 1.310732 1.280004 9 6 0 0.750522 -1.207640 -0.228923 10 6 0 1.450627 0.021770 0.289029 11 1 0 1.228739 -2.107102 0.142518 12 1 0 0.783076 -1.235421 -1.311853 13 6 0 1.417765 1.186716 -0.323431 14 1 0 1.916506 -0.062350 1.255334 15 1 0 1.855372 2.068342 0.106478 16 1 0 0.949962 1.310101 -1.280017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506610 0.000000 3 H 1.084293 2.145412 0.000000 4 H 1.083775 2.142192 1.753179 0.000000 5 C 2.487387 1.316543 3.331983 2.691955 0.000000 6 H 2.207766 1.076041 2.427417 3.041576 2.073983 7 H 3.473508 2.094182 4.222359 3.751854 1.074052 8 H 2.735621 2.091022 3.711966 2.551208 1.071970 9 C 1.570080 2.522387 2.176698 2.174660 3.277275 10 C 2.522386 2.958274 3.449833 2.760166 3.095734 11 H 2.176698 3.449834 2.475335 2.485702 4.229409 12 H 2.174661 2.760166 2.485702 3.056010 3.658638 13 C 3.277289 3.095755 4.229418 3.658657 2.907603 14 H 3.079188 3.705377 4.004129 2.944534 3.680083 15 H 4.187922 3.907757 5.197106 4.396612 3.395719 16 H 3.392316 2.898657 4.209325 4.025067 2.861539 6 7 8 9 10 6 H 0.000000 7 H 2.421455 0.000000 8 H 3.040697 1.821281 0.000000 9 C 3.079204 4.187913 3.392293 0.000000 10 C 3.705396 3.907744 2.898614 1.506609 0.000000 11 H 4.004140 5.197099 4.209309 1.084293 2.145412 12 H 2.944555 4.396596 4.025038 1.083775 2.142190 13 C 3.680123 3.395727 2.861513 2.487385 1.316543 14 H 4.582131 4.540520 3.177648 2.207765 1.076041 15 H 4.540552 3.715483 3.133048 3.473506 2.094182 16 H 3.177713 3.133083 3.187476 2.735616 2.091021 11 12 13 14 15 11 H 0.000000 12 H 1.753180 0.000000 13 C 3.331977 2.691943 0.000000 14 H 2.427424 3.041580 2.073984 0.000000 15 H 4.222357 3.751844 1.074052 2.421457 0.000000 16 H 3.711954 2.551186 1.071971 3.040697 1.821282 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): 4.6539339 3.4038180 2.2384860 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 227.2287765221 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.681626047 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= 1.68D-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. 20 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= 3.33D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617494 0.001379499 0.001032543 2 6 -0.002616828 -0.000513995 0.000200042 3 1 0.000067205 0.000040728 0.000291732 4 1 0.000170439 0.000272340 0.000080118 5 6 -0.009094757 -0.000722176 0.000485037 6 1 -0.000198790 -0.000243501 0.000034909 7 1 -0.001147699 -0.000344964 0.000111079 8 1 -0.000785523 0.000136496 0.000017104 9 6 -0.000616632 0.001379718 -0.001032389 10 6 0.002616767 -0.000515838 -0.000200397 11 1 -0.000067190 0.000040763 -0.000291680 12 1 -0.000170265 0.000272386 -0.000080109 13 6 0.009094022 -0.000728068 -0.000484883 14 1 0.000198739 -0.000243656 -0.000034986 15 1 0.001147487 -0.000345754 -0.000111072 16 1 0.000785532 0.000136022 -0.000017049 ------------------------------------------------------------------- Cartesian Forces: Max 0.009094757 RMS 0.002003718 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 = 0.006311884 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.34051 # 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 -0.749340 -1.202743 0.232399 2 6 0 -1.458618 0.020725 -0.288474 3 1 0 -1.227891 -2.105368 -0.131223 4 1 0 -0.777210 -1.224408 1.315659 5 6 0 -1.444773 1.185448 0.324941 6 1 0 -1.923513 -0.070097 -1.254708 7 1 0 -1.896719 2.060013 -0.104409 8 1 0 -0.977721 1.315543 1.281260 9 6 0 0.748543 -1.203231 -0.232404 10 6 0 1.458623 0.019766 0.288480 11 1 0 1.226503 -2.106174 0.131210 12 1 0 0.776399 -1.224904 -1.315664 13 6 0 1.445566 1.184495 -0.324941 14 1 0 1.923434 -0.071360 1.254726 15 1 0 1.898082 2.058763 0.104414 16 1 0 0.978620 1.314894 -1.281271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507069 0.000000 3 H 1.084419 2.144349 0.000000 4 H 1.083836 2.141943 1.752904 0.000000 5 C 2.489106 1.316454 3.329354 2.689716 0.000000 6 H 2.207500 1.076096 2.426610 3.041913 2.073855 7 H 3.474981 2.093922 4.218821 3.749310 1.073993 8 H 2.737523 2.090905 3.709492 2.548086 1.072198 9 C 1.568341 2.524435 2.174944 2.173677 3.290449 10 C 2.524435 2.973747 3.451044 2.757175 3.128874 11 H 2.174944 3.451044 2.468385 2.489035 4.243586 12 H 2.173677 2.757175 2.489036 3.055743 3.665377 13 C 3.290462 3.128893 4.243595 3.665394 2.962499 14 H 3.077157 3.718632 3.998611 2.937126 3.713339 15 H 4.202694 3.946568 5.212218 4.404942 3.462079 16 H 3.408158 2.932687 4.229598 4.034234 2.910242 6 7 8 9 10 6 H 0.000000 7 H 2.421007 0.000000 8 H 3.040667 1.821777 0.000000 9 C 3.077171 4.202685 3.408136 0.000000 10 C 3.718648 3.946554 2.932647 1.507068 0.000000 11 H 3.998622 5.212211 4.229582 1.084419 2.144349 12 H 2.937145 4.404927 4.034207 1.083836 2.141941 13 C 3.713375 3.462085 2.910219 2.489104 1.316453 14 H 4.593066 4.580783 3.215728 2.207499 1.076096 15 H 4.580812 3.800543 3.194931 3.474981 2.093923 16 H 3.215786 3.194962 3.223948 2.737520 2.090904 11 12 13 14 15 11 H 0.000000 12 H 1.752905 0.000000 13 C 3.329349 2.689706 0.000000 14 H 2.426616 3.041917 2.073856 0.000000 15 H 4.218819 3.749301 1.073993 2.421009 0.000000 16 H 3.709482 2.548068 1.072199 3.040667 1.821778 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): 4.6731164 3.3380811 2.2151334 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 226.7140956763 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.682957497 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= 1.65D-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. 20 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= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000554355 0.001301698 0.001095114 2 6 -0.002313238 -0.000486621 0.000231197 3 1 0.000063032 0.000042259 0.000298677 4 1 0.000173014 0.000267456 0.000078478 5 6 -0.007950773 -0.000707382 0.000307032 6 1 -0.000144310 -0.000219331 0.000024286 7 1 -0.000971715 -0.000308959 0.000063630 8 1 -0.000724654 0.000114744 0.000018411 9 6 -0.000553521 0.001301917 -0.001094999 10 6 0.002313144 -0.000488255 -0.000231458 11 1 -0.000063012 0.000042291 -0.000298638 12 1 -0.000172841 0.000267521 -0.000078473 13 6 0.007950086 -0.000712561 -0.000306917 14 1 0.000144253 -0.000219448 -0.000024343 15 1 0.000971519 -0.000309627 -0.000063629 16 1 0.000724661 0.000114297 -0.000018369 ------------------------------------------------------------------- Cartesian Forces: Max 0.007950773 RMS 0.001761920 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 = 0.006523618 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.65478 # 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 -0.747282 -1.198031 0.236526 2 6 0 -1.466560 0.018567 -0.287768 3 1 0 -1.225641 -2.104418 -0.118249 4 1 0 -0.769525 -1.212759 1.320091 5 6 0 -1.472398 1.183057 0.326072 6 1 0 -1.929103 -0.079338 -1.254504 7 1 0 -1.937925 2.050207 -0.103669 8 1 0 -1.007704 1.320213 1.282802 9 6 0 0.746489 -1.198519 -0.236530 10 6 0 1.466564 0.017603 0.287773 11 1 0 1.224254 -2.105222 0.118237 12 1 0 0.768723 -1.213252 -1.320096 13 6 0 1.473188 1.182086 -0.326072 14 1 0 1.929022 -0.080606 1.254519 15 1 0 1.939282 2.048928 0.103674 16 1 0 1.008604 1.319546 -1.282811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507434 0.000000 3 H 1.084541 2.143326 0.000000 4 H 1.083894 2.141783 1.752689 0.000000 5 C 2.490661 1.316385 3.326530 2.687385 0.000000 6 H 2.207112 1.076155 2.426290 3.042664 2.073751 7 H 3.476264 2.093714 4.215266 3.746892 1.073938 8 H 2.739356 2.090818 3.706554 2.544420 1.072419 9 C 1.566888 2.526165 2.173463 2.172918 3.303314 10 C 2.526165 2.989057 3.451926 2.753101 3.161842 11 H 2.173463 3.451927 2.461282 2.493210 4.257688 12 H 2.172918 2.753101 2.493211 3.055617 3.670802 13 C 3.303326 3.161860 4.257696 3.670817 3.016914 14 H 3.073687 3.730745 3.991517 2.927153 3.745465 15 H 4.216400 3.984389 5.226498 4.410886 3.526862 16 H 3.424867 2.968011 4.251069 4.043441 2.960153 6 7 8 9 10 6 H 0.000000 7 H 2.420632 0.000000 8 H 3.040664 1.822225 0.000000 9 C 3.073700 4.216391 3.424847 0.000000 10 C 3.730760 3.984376 2.967975 1.507433 0.000000 11 H 3.991526 5.226491 4.251053 1.084541 2.143325 12 H 2.927170 4.410873 4.043416 1.083893 2.141782 13 C 3.745499 3.526867 2.960132 2.490660 1.316385 14 H 4.602209 4.619341 3.253837 2.207112 1.076155 15 H 4.619369 3.882748 3.256700 3.476264 2.093714 16 H 3.253890 3.256728 3.263107 2.739354 2.090818 11 12 13 14 15 11 H 0.000000 12 H 1.752689 0.000000 13 C 3.326526 2.687377 0.000000 14 H 2.426295 3.042667 2.073751 0.000000 15 H 4.215263 3.746885 1.073938 2.420633 0.000000 16 H 3.706545 2.544405 1.072420 3.040664 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): 4.6937154 3.2744259 2.1924561 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 226.2198237940 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.chk" B after Tr= 0.000000 -0.000073 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724023. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684128707 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= 1.61D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 9.11D-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. 19 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= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000509325 0.001211572 0.001128844 2 6 -0.002003019 -0.000448639 0.000253529 3 1 0.000059622 0.000045311 0.000300593 4 1 0.000172863 0.000259599 0.000072771 5 6 -0.006943206 -0.000687911 0.000173605 6 1 -0.000095139 -0.000195200 0.000016781 7 1 -0.000822753 -0.000276478 0.000026821 8 1 -0.000666895 0.000095095 0.000017624 9 6 -0.000508531 0.001211793 -0.001128758 10 6 0.002002908 -0.000450060 -0.000253720 11 1 -0.000059598 0.000045341 -0.000300565 12 1 -0.000172693 0.000259677 -0.000072768 13 6 0.006942563 -0.000692456 -0.000173519 14 1 0.000095079 -0.000195281 -0.000016822 15 1 0.000822573 -0.000277041 -0.000026823 16 1 0.000666900 0.000094677 -0.000017593 ------------------------------------------------------------------- Cartesian Forces: Max 0.006943206 RMS 0.001547090 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 = 0.006985342 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 5.96905 # 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 -0.745110 -1.193052 0.241281 2 6 0 -1.474302 0.016281 -0.286905 3 1 0 -1.223389 -2.103411 -0.103649 4 1 0 -0.760847 -1.200014 1.325093 5 6 0 -1.499829 1.180477 0.326869 6 1 0 -1.933193 -0.088726 -1.254705 7 1 0 -1.977697 2.040163 -0.104193 8 1 0 -1.038965 1.324711 1.284647 9 6 0 0.744320 -1.193539 -0.241285 10 6 0 1.474306 0.015311 0.286909 11 1 0 1.222002 -2.104214 0.103638 12 1 0 0.760053 -1.200502 -1.325097 13 6 0 1.500617 1.179487 -0.326869 14 1 0 1.933109 -0.089997 1.254718 15 1 0 1.979048 2.038858 0.104198 16 1 0 1.039865 1.324023 -1.284655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507709 0.000000 3 H 1.084657 2.142343 0.000000 4 H 1.083948 2.141711 1.752534 0.000000 5 C 2.492101 1.316329 3.323505 2.685010 0.000000 6 H 2.206593 1.076218 2.426460 3.043799 2.073658 7 H 3.477399 2.093535 4.211673 3.744640 1.073886 8 H 2.741184 2.090761 3.703161 2.540319 1.072631 9 C 1.565654 2.527455 2.172255 2.172351 3.315864 10 C 2.527455 3.003923 3.452402 2.747862 3.194477 11 H 2.172255 3.452402 2.454161 2.498243 4.271696 12 H 2.172351 2.747862 2.498244 3.055592 3.674931 13 C 3.315875 3.194494 4.271704 3.674945 3.070838 14 H 3.068654 3.741436 3.982773 2.914530 3.776251 15 H 4.229074 4.021120 5.239961 4.414510 3.590123 16 H 3.442424 3.004452 4.273687 4.052667 3.011256 6 7 8 9 10 6 H 0.000000 7 H 2.420295 0.000000 8 H 3.040683 1.822626 0.000000 9 C 3.068665 4.229065 3.442405 0.000000 10 C 3.741450 4.021108 3.004420 1.507709 0.000000 11 H 3.982781 5.239955 4.273673 1.084658 2.142343 12 H 2.914545 4.414498 4.052645 1.083948 2.141711 13 C 3.776281 3.590127 3.011237 2.492100 1.316329 14 H 4.609284 4.656031 3.291734 2.206592 1.076218 15 H 4.656056 3.962229 3.318413 3.477398 2.093535 16 H 3.291783 3.318438 3.304973 2.741183 2.090761 11 12 13 14 15 11 H 0.000000 12 H 1.752535 0.000000 13 C 3.323501 2.685004 0.000000 14 H 2.426464 3.043802 2.073658 0.000000 15 H 4.211670 3.744634 1.073886 2.420296 0.000000 16 H 3.703153 2.540307 1.072631 3.040683 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): 4.7156250 3.2130358 2.1705393 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 225.7480954392 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.685158651 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= 1.58D-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. 19 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= 3.61D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000472829 0.001114802 0.001130932 2 6 -0.001707301 -0.000401764 0.000267919 3 1 0.000057248 0.000049551 0.000296531 4 1 0.000169143 0.000248430 0.000063219 5 6 -0.006056569 -0.000666264 0.000078290 6 1 -0.000053005 -0.000171183 0.000012563 7 1 -0.000696791 -0.000247607 -0.000000116 8 1 -0.000611979 0.000076924 0.000014840 9 6 -0.000472087 0.001115021 -0.001130869 10 6 0.001707188 -0.000402981 -0.000268059 11 1 -0.000057219 0.000049580 -0.000296510 12 1 -0.000168979 0.000248515 -0.000063218 13 6 0.006055968 -0.000670243 -0.000078226 14 1 0.000052947 -0.000171234 -0.000012592 15 1 0.000696626 -0.000248082 0.000000114 16 1 0.000611981 0.000076535 -0.000014817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056569 RMS 0.001356656 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 = 0.007808379 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 6.28333 # 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 -0.742803 -1.187837 0.246605 2 6 0 -1.481750 0.013903 -0.285890 3 1 0 -1.221126 -2.102307 -0.087570 4 1 0 -0.751256 -1.186267 1.330570 5 6 0 -1.527060 1.177700 0.327390 6 1 0 -1.935725 -0.098150 -1.255290 7 1 0 -2.016140 2.029892 -0.105856 8 1 0 -1.071428 1.328979 1.286807 9 6 0 0.742017 -1.188323 -0.246609 10 6 0 1.481753 0.012928 0.285894 11 1 0 1.219739 -2.103109 0.087560 12 1 0 0.750471 -1.186750 -1.330574 13 6 0 1.527845 1.176693 -0.327390 14 1 0 1.935637 -0.099423 1.255302 15 1 0 2.017484 2.028561 0.105862 16 1 0 1.072328 1.328270 -1.286814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507903 0.000000 3 H 1.084768 2.141402 0.000000 4 H 1.084000 2.141722 1.752436 0.000000 5 C 2.493462 1.316279 3.320277 2.682645 0.000000 6 H 2.205940 1.076284 2.427111 3.045266 2.073567 7 H 3.478418 2.093369 4.208022 3.742583 1.073840 8 H 2.743060 2.090733 3.699330 2.535919 1.072831 9 C 1.564592 2.528246 2.171311 2.171949 3.328099 10 C 2.528246 3.018160 3.452427 2.741486 3.226665 11 H 2.171311 3.452427 2.447140 2.504096 4.285573 12 H 2.171949 2.741486 2.504096 3.055630 3.677855 13 C 3.328110 3.226680 4.285580 3.677868 3.124289 14 H 3.062051 3.750554 3.972406 2.899360 3.805567 15 H 4.240779 4.056717 5.252626 4.415988 3.651962 16 H 3.460761 3.041830 4.297323 4.061903 3.063518 6 7 8 9 10 6 H 0.000000 7 H 2.419964 0.000000 8 H 3.040718 1.822984 0.000000 9 C 3.062061 4.240771 3.460744 0.000000 10 C 3.750566 4.056706 3.041800 1.507903 0.000000 11 H 3.972413 5.252620 4.297309 1.084768 2.141402 12 H 2.899374 4.415977 4.061883 1.084000 2.141722 13 C 3.805594 3.651966 3.063501 2.493461 1.316279 14 H 4.614166 4.690765 3.329229 2.205939 1.076284 15 H 4.690789 4.039176 3.380151 3.478418 2.093369 16 H 3.329273 3.380173 3.349509 2.743059 2.090733 11 12 13 14 15 11 H 0.000000 12 H 1.752436 0.000000 13 C 3.320273 2.682639 0.000000 14 H 2.427115 3.045268 2.073567 0.000000 15 H 4.208020 3.742579 1.073840 2.419965 0.000000 16 H 3.699324 2.535909 1.072831 3.040718 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): 4.7387829 3.1539565 2.1494144 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 225.2997314244 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.686063751 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= 1.54D-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. 19 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= 4.44D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000438433 0.001015548 0.001100169 2 6 -0.001439642 -0.000347682 0.000274547 3 1 0.000055855 0.000054429 0.000285915 4 1 0.000161410 0.000233817 0.000050556 5 6 -0.005276185 -0.000643839 0.000015622 6 1 -0.000019013 -0.000147421 0.000011444 7 1 -0.000590332 -0.000222212 -0.000017977 8 1 -0.000559309 0.000059843 0.000010344 9 6 -0.000437749 0.001015762 -0.001100122 10 6 0.001439536 -0.000348715 -0.000274650 11 1 -0.000055821 0.000054457 -0.000285900 12 1 -0.000161255 0.000233903 -0.000050556 13 6 0.005275623 -0.000647315 -0.000015573 14 1 0.000018960 -0.000147447 -0.000011464 15 1 0.000590181 -0.000222613 0.000017974 16 1 0.000559307 0.000059485 -0.000010329 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276185 RMS 0.001187839 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 = 0.009077083 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 6.59761 # 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 -0.740365 -1.182414 0.252394 2 6 0 -1.488860 0.011481 -0.284736 3 1 0 -1.218828 -2.101059 -0.070269 4 1 0 -0.740909 -1.171670 1.336387 5 6 0 -1.554100 1.174714 0.327711 6 1 0 -1.936752 -0.107482 -1.256216 7 1 0 -2.053400 2.019398 -0.108468 8 1 0 -1.104988 1.332939 1.289286 9 6 0 0.739582 -1.182898 -0.252397 10 6 0 1.488861 0.010501 0.284739 11 1 0 1.217442 -2.101859 0.070259 12 1 0 0.740134 -1.172148 -1.336391 13 6 0 1.554883 1.173688 -0.327710 14 1 0 1.936661 -0.108757 1.256227 15 1 0 2.054737 2.018042 0.108473 16 1 0 1.105889 1.332209 -1.289292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508024 0.000000 3 H 1.084872 2.140499 0.000000 4 H 1.084047 2.141802 1.752384 0.000000 5 C 2.494772 1.316229 3.316848 2.680340 0.000000 6 H 2.205159 1.076353 2.428216 3.046987 2.073469 7 H 3.479350 2.093205 4.204299 3.740742 1.073798 8 H 2.745013 2.090731 3.695090 2.531371 1.073017 9 C 1.563668 2.528545 2.170613 2.171685 3.340036 10 C 2.528545 3.031687 3.451999 2.734112 3.258351 11 H 2.170613 3.451999 2.440319 2.510671 4.299262 12 H 2.171685 2.734112 2.510671 3.055688 3.679742 13 C 3.340045 3.258365 4.299269 3.679753 3.177319 14 H 3.053995 3.758086 3.960551 2.881942 3.833386 15 H 4.251615 4.091208 5.264520 4.415617 3.712543 16 H 3.479767 3.079964 4.321765 4.071150 3.116897 6 7 8 9 10 6 H 0.000000 7 H 2.419618 0.000000 8 H 3.040761 1.823301 0.000000 9 C 3.054004 4.251607 3.479751 0.000000 10 C 3.758097 4.091197 3.079937 1.508024 0.000000 11 H 3.960558 5.264514 4.321753 1.084872 2.140499 12 H 2.881954 4.415607 4.071132 1.084047 2.141801 13 C 3.833411 3.712546 3.116882 2.494772 1.316228 14 H 4.616893 4.723560 3.366186 2.205158 1.076353 15 H 4.723581 4.113861 3.442027 3.479350 2.093205 16 H 3.366225 3.442046 3.396623 2.745013 2.090730 11 12 13 14 15 11 H 0.000000 12 H 1.752384 0.000000 13 C 3.316845 2.680336 0.000000 14 H 2.428220 3.046989 2.073469 0.000000 15 H 4.204297 3.740738 1.073798 2.419619 0.000000 16 H 3.695084 2.531362 1.073017 3.040761 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): 4.7631755 3.0970968 2.1290540 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 224.8741163137 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.686857864 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= 1.50D-03 9.96D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.09D-05 8.55D-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. 20 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= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401933 0.000916671 0.001037674 2 6 -0.001206984 -0.000287998 0.000273495 3 1 0.000055082 0.000059187 0.000268660 4 1 0.000149656 0.000215867 0.000035990 5 6 -0.004588137 -0.000621262 -0.000019330 6 1 0.000006534 -0.000124064 0.000012799 7 1 -0.000500201 -0.000199911 -0.000027794 8 1 -0.000508354 0.000043640 0.000004735 9 6 -0.000401310 0.000916874 -0.001037638 10 6 0.001206895 -0.000288870 -0.000273572 11 1 -0.000055044 0.000059216 -0.000268648 12 1 -0.000149512 0.000215950 -0.000035991 13 6 0.004587611 -0.000624288 0.000019367 14 1 -0.000006580 -0.000124072 -0.000012812 15 1 0.000500064 -0.000200250 0.000027792 16 1 0.000508347 0.000043313 -0.000004725 ------------------------------------------------------------------- Cartesian Forces: Max 0.004588137 RMS 0.001037744 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 = 0.010815471 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 = 6.91189 # 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 -0.737820 -1.176806 0.258507 2 6 0 -1.495634 0.009068 -0.283463 3 1 0 -1.216460 -2.099617 -0.052102 4 1 0 -0.730034 -1.156424 1.342376 5 6 0 -1.580985 1.171496 0.327926 6 1 0 -1.936416 -0.116576 -1.257430 7 1 0 -2.089664 2.008678 -0.111771 8 1 0 -1.139533 1.336486 1.292100 9 6 0 0.737041 -1.177289 -0.258511 10 6 0 1.495635 0.008083 0.283466 11 1 0 1.215075 -2.100416 0.052094 12 1 0 0.729269 -1.156896 -1.342379 13 6 0 1.581764 1.170453 -0.327925 14 1 0 1.936321 -0.117851 1.257439 15 1 0 2.090994 2.007298 0.111776 16 1 0 1.140434 1.335733 -1.292105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508083 0.000000 3 H 1.084968 2.139630 0.000000 4 H 1.084088 2.141931 1.752368 0.000000 5 C 2.496051 1.316176 3.313228 2.678141 0.000000 6 H 2.204266 1.076423 2.429733 3.048874 2.073359 7 H 3.480216 2.093034 4.200492 3.739119 1.073761 8 H 2.747057 2.090752 3.690474 2.526819 1.073188 9 C 1.562857 2.528419 2.170129 2.171539 3.351708 10 C 2.528420 3.044520 3.451154 2.725981 3.289543 11 H 2.170129 3.451154 2.433767 2.517816 4.312707 12 H 2.171539 2.725980 2.517816 3.055728 3.680842 13 C 3.351716 3.289555 4.312713 3.680853 3.230035 14 H 3.044713 3.764147 3.947445 2.862743 3.859773 15 H 4.261718 4.124687 5.275686 4.413810 3.772097 16 H 3.499298 3.118694 4.346744 4.080440 3.171371 6 7 8 9 10 6 H 0.000000 7 H 2.419241 0.000000 8 H 3.040808 1.823580 0.000000 9 C 3.044721 4.261711 3.499284 0.000000 10 C 3.764156 4.124677 3.118670 1.508082 0.000000 11 H 3.947451 5.275681 4.346733 1.084968 2.139630 12 H 2.862754 4.413801 4.080423 1.084088 2.141930 13 C 3.859795 3.772099 3.171357 2.496051 1.316176 14 H 4.617646 4.754515 3.402525 2.204265 1.076423 15 H 4.754535 4.186631 3.504206 3.480216 2.093034 16 H 3.402560 3.504223 3.446210 2.747057 2.090752 11 12 13 14 15 11 H 0.000000 12 H 1.752368 0.000000 13 C 3.313225 2.678137 0.000000 14 H 2.429736 3.048875 2.073359 0.000000 15 H 4.200490 3.739116 1.073761 2.419241 0.000000 16 H 3.690469 2.526813 1.073188 3.040808 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): 4.7888360 3.0422445 2.1093752 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 224.4692339080 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.687552441 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= 1.46D-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. 20 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= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361188 0.000819980 0.000947039 2 6 -0.001010535 -0.000224310 0.000264998 3 1 0.000054336 0.000063011 0.000245266 4 1 0.000134299 0.000195011 0.000021033 5 6 -0.003979356 -0.000598703 -0.000031276 6 1 0.000024051 -0.000101257 0.000015716 7 1 -0.000423648 -0.000180139 -0.000030852 8 1 -0.000458707 0.000028231 -0.000001208 9 6 -0.000360628 0.000820167 -0.000947012 10 6 0.001010470 -0.000225044 -0.000265056 11 1 -0.000054295 0.000063040 -0.000245257 12 1 -0.000134169 0.000195087 -0.000021034 13 6 0.003978863 -0.000601329 0.000031303 14 1 -0.000024088 -0.000101252 -0.000015725 15 1 0.000423524 -0.000180425 0.000030849 16 1 0.000458696 0.000027935 0.000001213 ------------------------------------------------------------------- Cartesian Forces: Max 0.003979356 RMS 0.000903570 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 = 0.012977554 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 = 7.22619 # 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 -0.735209 -1.171035 0.264776 2 6 0 -1.502113 0.006727 -0.282104 3 1 0 -1.213990 -2.097934 -0.033507 4 1 0 -0.718914 -1.140769 1.348354 5 6 0 -1.607770 1.168019 0.328153 6 1 0 -1.934915 -0.125264 -1.258884 7 1 0 -2.125148 1.997729 -0.115458 8 1 0 -1.174959 1.339484 1.295282 9 6 0 0.734434 -1.171517 -0.264780 10 6 0 1.502112 0.005738 0.282107 11 1 0 1.212606 -2.098732 0.033498 12 1 0 0.718159 -1.141234 -1.348357 13 6 0 1.608546 1.166958 -0.328152 14 1 0 1.934815 -0.126539 1.258892 15 1 0 2.126471 1.996326 0.115463 16 1 0 1.175860 1.338708 -1.295286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508092 0.000000 3 H 1.085056 2.138788 0.000000 4 H 1.084123 2.142088 1.752371 0.000000 5 C 2.497309 1.316121 3.309427 2.676075 0.000000 6 H 2.203286 1.076494 2.431606 3.050836 2.073232 7 H 3.481030 2.092853 4.196592 3.737701 1.073727 8 H 2.749187 2.090794 3.685519 2.522390 1.073343 9 C 1.562140 2.527984 2.169814 2.171490 3.363170 10 C 2.527984 3.056747 3.449965 2.717410 3.320298 11 H 2.169814 3.449965 2.427521 2.525333 4.325852 12 H 2.171490 2.717410 2.525333 3.055721 3.681478 13 C 3.363178 3.320310 4.325858 3.681487 3.282594 14 H 3.034513 3.768939 3.933404 2.842349 3.884850 15 H 4.271262 4.157304 5.286193 4.411077 3.830911 16 H 3.519203 3.157887 4.371954 4.089843 3.226962 6 7 8 9 10 6 H 0.000000 7 H 2.418825 0.000000 8 H 3.040853 1.823824 0.000000 9 C 3.034520 4.271256 3.519190 0.000000 10 C 3.768948 4.157295 3.157865 1.508092 0.000000 11 H 3.933410 5.286188 4.371944 1.085056 2.138788 12 H 2.842358 4.411069 4.089828 1.084123 2.142088 13 C 3.884870 3.830913 3.226950 2.497309 1.316121 14 H 4.616710 4.783791 3.438203 2.203286 1.076494 15 H 4.783808 4.257885 3.566910 3.481030 2.092853 16 H 3.438235 3.566926 3.498199 2.749187 2.090794 11 12 13 14 15 11 H 0.000000 12 H 1.752371 0.000000 13 C 3.309424 2.676072 0.000000 14 H 2.431609 3.050838 2.073232 0.000000 15 H 4.196589 3.737699 1.073727 2.418825 0.000000 16 H 3.685514 2.522384 1.073343 3.040853 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): 4.8158376 2.9891013 2.0902532 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 224.0819503526 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.688156924 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= 1.42D-03 9.93D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.03D-05 8.14D-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. 20 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= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315717 0.000726577 0.000834287 2 6 -0.000847206 -0.000158106 0.000249674 3 1 0.000052970 0.000065135 0.000216828 4 1 0.000116177 0.000171963 0.000007228 5 6 -0.003437960 -0.000576228 -0.000024886 6 1 0.000034710 -0.000079118 0.000019177 7 1 -0.000358177 -0.000162229 -0.000028677 8 1 -0.000410356 0.000013565 -0.000006672 9 6 -0.000315220 0.000726743 -0.000834265 10 6 0.000847170 -0.000158726 -0.000249718 11 1 -0.000052927 0.000065164 -0.000216820 12 1 -0.000116062 0.000172030 -0.000007230 13 6 0.003437498 -0.000578496 0.000024906 14 1 -0.000034738 -0.000079105 -0.000019181 15 1 0.000358066 -0.000162469 0.000028675 16 1 0.000410339 0.000013300 0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.003437960 RMS 0.000782883 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 = 0.015488339 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.54049 # 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 -0.732593 -1.165119 0.271012 2 6 0 -1.508349 0.004531 -0.280704 3 1 0 -1.211397 -2.095969 -0.014970 4 1 0 -0.707871 -1.124969 1.354138 5 6 0 -1.634529 1.164245 0.328530 6 1 0 -1.932441 -0.133343 -1.260563 7 1 0 -2.160067 1.986553 -0.119181 8 1 0 -1.211197 1.341761 1.298913 9 6 0 0.731822 -1.165599 -0.271016 10 6 0 1.508347 0.003537 0.280706 11 1 0 1.210013 -2.096765 0.014962 12 1 0 0.707127 -1.125428 -1.354141 13 6 0 1.635303 1.163166 -0.328529 14 1 0 1.932339 -0.134616 1.260570 15 1 0 2.161381 1.985126 0.119186 16 1 0 1.212098 1.340961 -1.298916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508068 0.000000 3 H 1.085136 2.137965 0.000000 4 H 1.084151 2.142252 1.752380 0.000000 5 C 2.498546 1.316064 3.305454 2.674148 0.000000 6 H 2.202254 1.076563 2.433785 3.052795 2.073090 7 H 3.481805 2.092662 4.192591 3.736457 1.073697 8 H 2.751379 2.090854 3.680255 2.518163 1.073482 9 C 1.561507 2.527382 2.169618 2.171518 3.374499 10 C 2.527382 3.068491 3.448530 2.708764 3.350702 11 H 2.169618 3.448529 2.421595 2.532994 4.338656 12 H 2.171518 2.708764 2.532994 3.055649 3.682029 13 C 3.374506 3.350711 4.338661 3.682037 3.335196 14 H 3.023742 3.772693 3.918798 2.821393 3.908745 15 H 4.280442 4.189223 5.296127 4.407994 3.889294 16 H 3.539341 3.197441 4.397082 4.099486 3.283762 6 7 8 9 10 6 H 0.000000 7 H 2.418372 0.000000 8 H 3.040895 1.824034 0.000000 9 C 3.023748 4.280436 3.539329 0.000000 10 C 3.772701 4.189215 3.197422 1.508068 0.000000 11 H 3.918802 5.296123 4.397073 1.085136 2.137965 12 H 2.821402 4.407987 4.099473 1.084151 2.142251 13 C 3.908762 3.889296 3.283752 2.498546 1.316064 14 H 4.614395 4.811533 3.473180 2.202253 1.076563 15 H 4.811549 4.328018 3.630421 3.481805 2.092662 16 H 3.473207 3.630435 3.552615 2.751379 2.090854 11 12 13 14 15 11 H 0.000000 12 H 1.752380 0.000000 13 C 3.305451 2.674146 0.000000 14 H 2.433787 3.052796 2.073090 0.000000 15 H 4.192589 3.736455 1.073697 2.418372 0.000000 16 H 3.680250 2.518158 1.073482 3.040895 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): 4.8442782 2.9373356 2.0715454 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 223.7085385381 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.688679304 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= 1.37D-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. 20 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= 5.00D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266535 0.000637075 0.000707200 2 6 -0.000711030 -0.000090721 0.000228582 3 1 0.000050415 0.000065003 0.000184933 4 1 0.000096434 0.000147657 -0.000004105 5 6 -0.002953699 -0.000554034 -0.000004849 6 1 0.000040225 -0.000057721 0.000022361 7 1 -0.000301674 -0.000145504 -0.000022931 8 1 -0.000363669 -0.000000424 -0.000011097 9 6 -0.000266099 0.000637216 -0.000707182 10 6 0.000711026 -0.000091245 -0.000228616 11 1 -0.000050372 0.000065031 -0.000184927 12 1 -0.000096335 0.000147713 0.000004103 13 6 0.002953266 -0.000555980 0.000004864 14 1 -0.000040243 -0.000057703 -0.000022363 15 1 0.000301574 -0.000145706 0.000022929 16 1 0.000363647 -0.000000659 0.000011097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002953699 RMS 0.000673820 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 = 0.018287383 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 = 0.31430 NET REACTION COORDINATE UP TO THIS POINT = 7.85479 # 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 -0.730039 -1.159081 0.277019 2 6 0 -1.514384 0.002566 -0.279320 3 1 0 -1.208684 -2.093688 0.002987 4 1 0 -0.697249 -1.109307 1.359553 5 6 0 -1.661342 1.160128 0.329221 6 1 0 -1.929122 -0.140559 -1.262499 7 1 0 -2.194597 1.975167 -0.122570 8 1 0 -1.248238 1.343087 1.303133 9 6 0 0.729273 -1.159560 -0.277022 10 6 0 1.514381 0.001568 0.279322 11 1 0 1.207302 -2.094482 -0.002995 12 1 0 0.696515 -1.109760 -1.359556 13 6 0 1.662112 1.159032 -0.329220 14 1 0 1.929017 -0.141831 1.262504 15 1 0 2.195904 1.973718 0.122575 16 1 0 1.249138 1.342263 -1.303136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508023 0.000000 3 H 1.085211 2.137154 0.000000 4 H 1.084174 2.142399 1.752381 0.000000 5 C 2.499757 1.316005 3.301310 2.672339 0.000000 6 H 2.201205 1.076631 2.436226 3.054691 2.072937 7 H 3.482544 2.092467 4.188481 3.735334 1.073669 8 H 2.753595 2.090930 3.674692 2.514162 1.073608 9 C 1.560946 2.526764 2.169487 2.171605 3.385783 10 C 2.526764 3.079854 3.446961 2.700417 3.380824 11 H 2.169487 3.446961 2.415993 2.540555 4.351089 12 H 2.171605 2.700417 2.540555 3.055508 3.682913 13 C 3.385788 3.380833 4.351093 3.682920 3.388052 14 H 3.012733 3.775590 3.904010 2.800482 3.931513 15 H 4.289455 4.220567 5.305591 4.405166 3.947528 16 H 3.559600 3.237288 4.421832 4.109565 3.341954 6 7 8 9 10 6 H 0.000000 7 H 2.417894 0.000000 8 H 3.040934 1.824212 0.000000 9 C 3.012738 4.289450 3.559590 0.000000 10 C 3.775596 4.220560 3.237272 1.508023 0.000000 11 H 3.904014 5.305588 4.421824 1.085211 2.137154 12 H 2.800490 4.405160 4.109554 1.084174 2.142399 13 C 3.931528 3.947529 3.341944 2.499757 1.316005 14 H 4.610952 4.837799 3.507360 2.201204 1.076631 15 H 4.837813 4.397339 3.695068 3.482544 2.092467 16 H 3.507385 3.695079 3.609643 2.753595 2.090930 11 12 13 14 15 11 H 0.000000 12 H 1.752381 0.000000 13 C 3.301307 2.672337 0.000000 14 H 2.436229 3.054692 2.072937 0.000000 15 H 4.188479 3.735333 1.073669 2.417894 0.000000 16 H 3.674688 2.514158 1.073608 3.040934 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): 4.8742582 2.8866438 2.0531214 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 223.3453613710 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.689126730 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= 1.32D-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. 21 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= 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 0.000215709 0.000551808 0.000574422 2 6 -0.000594972 -0.000023238 0.000203279 3 1 0.000046300 0.000062340 0.000151457 4 1 0.000076368 0.000123110 -0.000012062 5 6 -0.002518379 -0.000532633 0.000024108 6 1 0.000042581 -0.000037067 0.000024919 7 1 -0.000252472 -0.000129347 -0.000015285 8 1 -0.000319345 -0.000013839 -0.000014373 9 6 -0.000215332 0.000551921 -0.000574407 10 6 0.000595001 -0.000023679 -0.000203304 11 1 -0.000046259 0.000062366 -0.000151452 12 1 -0.000076286 0.000123154 0.000012060 13 6 0.002517973 -0.000534289 -0.000024097 14 1 -0.000042588 -0.000037047 -0.000024918 15 1 0.000252383 -0.000129516 0.000015284 16 1 0.000319317 -0.000014044 0.000014371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518379 RMS 0.000575188 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 = 0.021392914 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 = 0.31429 NET REACTION COORDINATE UP TO THIS POINT = 8.16909 # 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 -0.727628 -1.152956 0.282598 2 6 0 -1.520220 0.000938 -0.278023 3 1 0 -1.205889 -2.091067 0.019828 4 1 0 -0.687402 -1.094085 1.364442 5 6 0 -1.688273 1.155613 0.330417 6 1 0 -1.924949 -0.146582 -1.264790 7 1 0 -2.228837 1.963620 -0.125240 8 1 0 -1.286147 1.343163 1.308168 9 6 0 0.726865 -1.153433 -0.282601 10 6 0 1.520217 -0.000065 0.278025 11 1 0 1.204508 -2.091860 -0.019835 12 1 0 0.686679 -1.094532 -1.364445 13 6 0 1.689040 1.154499 -0.330416 14 1 0 1.924841 -0.147851 1.264794 15 1 0 2.230136 1.962147 0.125245 16 1 0 1.287045 1.342314 -1.308170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507968 0.000000 3 H 1.085280 2.136352 0.000000 4 H 1.084191 2.142511 1.752366 0.000000 5 C 2.500923 1.315948 3.296982 2.670598 0.000000 6 H 2.200176 1.076696 2.438916 3.056492 2.072779 7 H 3.483246 2.092272 4.184250 3.734265 1.073642 8 H 2.755784 2.091020 3.668813 2.510346 1.073721 9 C 1.560449 2.526259 2.169368 2.171733 3.397114 10 C 2.526259 3.090866 3.445375 2.692725 3.410682 11 H 2.169368 3.445375 2.410724 2.547765 4.363135 12 H 2.171733 2.692725 2.547765 3.055311 3.684577 13 C 3.397119 3.410689 4.363139 3.684583 3.441358 14 H 3.001755 3.777681 3.889408 2.780126 3.953059 15 H 4.298487 4.251369 5.314689 4.403202 4.005811 16 H 3.579919 3.277381 4.445942 4.120356 3.401815 6 7 8 9 10 6 H 0.000000 7 H 2.417410 0.000000 8 H 3.040973 1.824361 0.000000 9 C 3.001760 4.298483 3.579910 0.000000 10 C 3.777686 4.251363 3.277367 1.507968 0.000000 11 H 3.889412 5.314686 4.445935 1.085280 2.136352 12 H 2.780133 4.403197 4.120347 1.084191 2.142511 13 C 3.953073 4.005812 3.401807 2.500923 1.315948 14 H 4.606482 4.862463 3.540544 2.200176 1.076696 15 H 4.862475 4.466003 3.761209 3.483246 2.092272 16 H 3.540564 3.761219 3.669679 2.755784 2.091020 11 12 13 14 15 11 H 0.000000 12 H 1.752366 0.000000 13 C 3.296980 2.670596 0.000000 14 H 2.438918 3.056493 2.072779 0.000000 15 H 4.184248 3.734263 1.073642 2.417410 0.000000 16 H 3.668810 2.510343 1.073721 3.040973 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): 4.9058497 2.8368117 2.0348933 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 222.9895883303 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.689506049 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= 1.27D-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. 21 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= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165939 0.000471063 0.000444286 2 6 -0.000492707 0.000043677 0.000175872 3 1 0.000040511 0.000057140 0.000118279 4 1 0.000057252 0.000099278 -0.000016227 5 6 -0.002126125 -0.000512926 0.000057354 6 1 0.000043680 -0.000017095 0.000027150 7 1 -0.000209412 -0.000113309 -0.000007271 8 1 -0.000278311 -0.000026869 -0.000017097 9 6 -0.000165617 0.000471149 -0.000444274 10 6 0.000492772 0.000043308 -0.000175890 11 1 -0.000040473 0.000057163 -0.000118275 12 1 -0.000057185 0.000099312 0.000016226 13 6 0.002125743 -0.000514321 -0.000057347 14 1 -0.000043677 -0.000017073 -0.000027148 15 1 0.000209334 -0.000113449 0.000007270 16 1 0.000278278 -0.000027048 0.000017093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126125 RMS 0.000486465 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 35 Maximum DWI gradient std dev = 0.025007190 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 = 0.31427 NET REACTION COORDINATE UP TO THIS POINT = 8.48336 # 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 -0.725440 -1.146794 0.287553 2 6 0 -1.525794 -0.000222 -0.276898 3 1 0 -1.203094 -2.088093 0.034997 4 1 0 -0.678686 -1.079636 1.368667 5 6 0 -1.715356 1.150637 0.332335 6 1 0 -1.919726 -0.150982 -1.267606 7 1 0 -2.262767 1.951997 -0.126807 8 1 0 -1.325071 1.341604 1.314330 9 6 0 0.724682 -1.147271 -0.287556 10 6 0 1.525791 -0.001229 0.276900 11 1 0 1.201715 -2.088884 -0.035003 12 1 0 0.677972 -1.080077 -1.368670 13 6 0 1.716119 1.149505 -0.332333 14 1 0 1.919617 -0.152248 1.267610 15 1 0 2.264058 1.950502 0.126812 16 1 0 1.325967 1.340730 -1.314330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507912 0.000000 3 H 1.085348 2.135560 0.000000 4 H 1.084206 2.142571 1.752331 0.000000 5 C 2.502025 1.315894 3.292445 2.668855 0.000000 6 H 2.199200 1.076760 2.441871 3.058188 2.072629 7 H 3.483902 2.092085 4.179882 3.733170 1.073615 8 H 2.757889 2.091123 3.662566 2.506625 1.073827 9 C 1.560002 2.525960 2.169218 2.171887 3.408582 10 C 2.525961 3.101430 3.443883 2.686007 3.440189 11 H 2.169218 3.443883 2.405827 2.554365 4.374785 12 H 2.171887 2.686008 2.554365 3.055084 3.687482 13 C 3.408586 3.440195 4.374788 3.687487 3.495254 14 H 2.990980 3.778819 3.875326 2.760695 3.973069 15 H 4.307689 4.281505 5.323516 4.402690 4.064205 16 H 3.600288 3.317673 4.469189 4.132224 3.463710 6 7 8 9 10 6 H 0.000000 7 H 2.416944 0.000000 8 H 3.041023 1.824480 0.000000 9 C 2.990984 4.307685 3.600281 0.000000 10 C 3.778824 4.281500 3.317661 1.507912 0.000000 11 H 3.875329 5.323513 4.469183 1.085348 2.135560 12 H 2.760700 4.402686 4.132216 1.084206 2.142571 13 C 3.973080 4.064206 3.463703 2.502025 1.315894 14 H 4.600856 4.885139 3.572364 2.199200 1.076760 15 H 4.885150 4.533925 3.829205 3.483902 2.092084 16 H 3.572381 3.829213 3.733344 2.757889 2.091123 11 12 13 14 15 11 H 0.000000 12 H 1.752332 0.000000 13 C 3.292443 2.668854 0.000000 14 H 2.441873 3.058189 2.072629 0.000000 15 H 4.179880 3.733169 1.073615 2.416944 0.000000 16 H 3.662563 2.506623 1.073827 3.041022 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): 4.9390596 2.7877680 2.0168427 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 222.6398391568 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.689824233 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 9.82D-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. 21 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= 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 0.000119902 0.000395245 0.000323825 2 6 -0.000400214 0.000109766 0.000148775 3 1 0.000033214 0.000049653 0.000087045 4 1 0.000040143 0.000076956 -0.000016699 5 6 -0.001773378 -0.000496309 0.000090540 6 1 0.000045065 0.000002374 0.000030214 7 1 -0.000171897 -0.000097070 -0.000000149 8 1 -0.000241559 -0.000039812 -0.000020696 9 6 -0.000119632 0.000395306 -0.000323815 10 6 0.000400314 0.000109462 -0.000148789 11 1 -0.000033182 0.000049672 -0.000087042 12 1 -0.000040092 0.000076979 0.000016697 13 6 0.001773016 -0.000497469 -0.000090536 14 1 -0.000045051 0.000002397 -0.000030210 15 1 0.000171831 -0.000097185 0.000000148 16 1 0.000241519 -0.000039967 0.000020690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773378 RMS 0.000407757 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 = 0.029727828 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 8.79759 # 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 -0.723562 -1.140678 0.291689 2 6 0 -1.530959 -0.000751 -0.276035 3 1 0 -1.200426 -2.084765 0.047910 4 1 0 -0.671456 -1.066345 1.372104 5 6 0 -1.742564 1.145133 0.335212 6 1 0 -1.913054 -0.153211 -1.271179 7 1 0 -2.296218 1.940442 -0.126892 8 1 0 -1.365216 1.337938 1.322003 9 6 0 0.722807 -1.141154 -0.291692 10 6 0 1.530956 -0.001761 0.276036 11 1 0 1.199049 -2.085556 -0.047916 12 1 0 0.670751 -1.066783 -1.372107 13 6 0 1.743323 1.143982 -0.335210 14 1 0 1.912945 -0.154474 1.271181 15 1 0 2.297500 1.938924 0.126896 16 1 0 1.366107 1.337038 -1.322003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507858 0.000000 3 H 1.085416 2.134785 0.000000 4 H 1.084222 2.142568 1.752278 0.000000 5 C 2.503037 1.315846 3.287658 2.667031 0.000000 6 H 2.198304 1.076825 2.445146 3.059791 2.072499 7 H 3.484502 2.091912 4.175357 3.731971 1.073587 8 H 2.759857 2.091241 3.655868 2.502877 1.073928 9 C 1.559589 2.525911 2.168999 2.172046 3.420259 10 C 2.525911 3.111287 3.442585 2.680545 3.469121 11 H 2.168999 3.442585 2.401388 2.560086 4.386026 12 H 2.172046 2.680545 2.560086 3.054867 3.692099 13 C 3.420263 3.469126 4.386029 3.692103 3.549771 14 H 2.980465 3.778622 3.862058 2.742411 3.990960 15 H 4.317167 4.310661 5.332148 4.404190 4.122575 16 H 3.620746 3.358083 4.491380 4.145615 3.528035 6 7 8 9 10 6 H 0.000000 7 H 2.416524 0.000000 8 H 3.041092 1.824574 0.000000 9 C 2.980468 4.317164 3.620740 0.000000 10 C 3.778626 4.310656 3.358073 1.507858 0.000000 11 H 3.862061 5.332146 4.491375 1.085416 2.134785 12 H 2.742416 4.404187 4.145609 1.084222 2.142568 13 C 3.990969 4.122576 3.528029 2.503037 1.315846 14 H 4.593676 4.905133 3.602252 2.198304 1.076825 15 H 4.905141 4.600723 3.899354 3.484503 2.091912 16 H 3.602266 3.899361 3.801434 2.759857 2.091240 11 12 13 14 15 11 H 0.000000 12 H 1.752278 0.000000 13 C 3.287657 2.667030 0.000000 14 H 2.445147 3.059792 2.072499 0.000000 15 H 4.175356 3.731970 1.073587 2.416524 0.000000 16 H 3.655865 2.502875 1.073928 3.041092 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): 4.9737835 2.7396283 1.9990405 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 222.2966487188 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.690088654 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. 21 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= 4.44D-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 0.000079823 0.000325028 0.000218046 2 6 -0.000316648 0.000175038 0.000124379 3 1 0.000024865 0.000040369 0.000059015 4 1 0.000025748 0.000056748 -0.000014083 5 6 -0.001458644 -0.000484495 0.000119958 6 1 0.000047754 0.000021596 0.000036230 7 1 -0.000139795 -0.000080526 0.000005279 8 1 -0.000210033 -0.000053093 -0.000027579 9 6 -0.000079601 0.000325066 -0.000218038 10 6 0.000316784 0.000174793 -0.000124388 11 1 -0.000024839 0.000040382 -0.000059013 12 1 -0.000025710 0.000056763 0.000014082 13 6 0.001458299 -0.000485445 -0.000119956 14 1 -0.000047730 0.000021620 -0.000036224 15 1 0.000139740 -0.000080619 -0.000005280 16 1 0.000209986 -0.000053226 0.000027572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458644 RMS 0.000339747 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 = 0.036946342 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 = 9.11177 # 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 -0.722076 -1.134727 0.294813 2 6 0 -1.535487 -0.000461 -0.275522 3 1 0 -1.198056 -2.081101 0.057957 4 1 0 -0.666062 -1.054666 1.374642 5 6 0 -1.769782 1.139042 0.339283 6 1 0 -1.904372 -0.152622 -1.275756 7 1 0 -2.328843 1.929158 -0.125145 8 1 0 -1.406772 1.331633 1.331591 9 6 0 0.721326 -1.135202 -0.294816 10 6 0 1.535485 -0.001474 0.275522 11 1 0 1.196682 -2.081891 -0.057963 12 1 0 0.665365 -1.055100 -1.374644 13 6 0 1.770536 1.137874 -0.339281 14 1 0 1.904265 -0.153880 1.275758 15 1 0 2.330118 1.927619 0.125149 16 1 0 1.407657 1.330705 -1.331590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507806 0.000000 3 H 1.085487 2.134041 0.000000 4 H 1.084240 2.142496 1.752212 0.000000 5 C 2.503935 1.315806 3.282581 2.665055 0.000000 6 H 2.197507 1.076892 2.448817 3.061323 2.072405 7 H 3.485033 2.091759 4.170657 3.730603 1.073557 8 H 2.761639 2.091376 3.648624 2.498984 1.074031 9 C 1.559190 2.526107 2.168687 2.172192 3.432184 10 C 2.526107 3.120020 3.441574 2.676581 3.497089 11 H 2.168687 3.441574 2.397543 2.564637 4.396831 12 H 2.172192 2.676581 2.564637 3.054713 3.698884 13 C 3.432186 3.497093 4.396833 3.698887 3.604761 14 H 2.970182 3.776493 3.849885 2.725394 4.005902 15 H 4.326966 4.338310 5.340634 4.408213 4.180536 16 H 3.641333 3.398438 4.512317 4.161009 3.595090 6 7 8 9 10 6 H 0.000000 7 H 2.416173 0.000000 8 H 3.041197 1.824645 0.000000 9 C 2.970184 4.326964 3.641328 0.000000 10 C 3.776497 4.338307 3.398430 1.507806 0.000000 11 H 3.849887 5.340632 4.512313 1.085487 2.134041 12 H 2.725397 4.408211 4.161004 1.084240 2.142496 13 C 4.005910 4.180537 3.595085 2.503935 1.315806 14 H 4.584314 4.921461 3.629439 2.197507 1.076892 15 H 4.921468 4.665679 3.971781 3.485033 2.091759 16 H 3.629451 3.971787 3.874732 2.761639 2.091376 11 12 13 14 15 11 H 0.000000 12 H 1.752212 0.000000 13 C 3.282580 2.665054 0.000000 14 H 2.448818 3.061324 2.072405 0.000000 15 H 4.170656 3.730603 1.073557 2.416173 0.000000 16 H 3.648622 2.498983 1.074031 3.041197 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): 5.0097591 2.6927229 1.9816541 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 221.9626755088 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.690307212 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 9.77D-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. 21 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 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 0.000047093 0.000261318 0.000129850 2 6 -0.000244111 0.000239094 0.000104517 3 1 0.000016264 0.000030154 0.000035071 4 1 0.000014344 0.000039119 -0.000009579 5 6 -0.001182044 -0.000478910 0.000142945 6 1 0.000052312 0.000040798 0.000048168 7 1 -0.000113149 -0.000063864 0.000008820 8 1 -0.000184563 -0.000067167 -0.000040955 9 6 -0.000046915 0.000261338 -0.000129844 10 6 0.000244283 0.000238901 -0.000104522 11 1 -0.000016244 0.000030163 -0.000035069 12 1 -0.000014318 0.000039127 0.000009578 13 6 0.001181710 -0.000479676 -0.000142944 14 1 -0.000052276 0.000040827 -0.000048160 15 1 0.000113105 -0.000063939 -0.000008821 16 1 0.000184509 -0.000067284 0.000040945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001182044 RMS 0.000283592 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 = 0.049306534 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 = 9.42587 # 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 -0.721059 -1.129092 0.296751 2 6 0 -1.539108 0.000839 -0.275425 3 1 0 -1.196176 -2.077140 0.064548 4 1 0 -0.662813 -1.045090 1.376188 5 6 0 -1.796774 1.132337 0.344727 6 1 0 -1.893092 -0.148560 -1.281523 7 1 0 -2.360140 1.918405 -0.121296 8 1 0 -1.449791 1.322182 1.343394 9 6 0 0.720313 -1.129566 -0.296753 10 6 0 1.539107 -0.000177 0.275425 11 1 0 1.194805 -2.077929 -0.064554 12 1 0 0.662122 -1.045523 -1.376191 13 6 0 1.797523 1.131150 -0.344724 14 1 0 1.892989 -0.149811 1.281524 15 1 0 2.361408 1.916845 0.121300 16 1 0 1.450669 1.321226 -1.343393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507758 0.000000 3 H 1.085565 2.133350 0.000000 4 H 1.084267 2.142355 1.752143 0.000000 5 C 2.504700 1.315775 3.277188 2.662887 0.000000 6 H 2.196827 1.076967 2.452961 3.062806 2.072356 7 H 3.485482 2.091627 4.165781 3.729032 1.073527 8 H 2.763197 2.091530 3.640764 2.494872 1.074140 9 C 1.558781 2.526510 2.168263 2.172304 3.444332 10 C 2.526510 3.127115 3.440933 2.674317 3.523562 11 H 2.168263 3.440933 2.394464 2.567730 4.407137 12 H 2.172304 2.674317 2.567730 3.054675 3.708207 13 C 3.444335 3.523566 4.407139 3.708209 3.659825 14 H 2.960070 3.771747 3.839084 2.709724 4.016944 15 H 4.337063 4.363771 5.348976 4.415168 4.237435 16 H 3.662039 3.438421 4.531774 4.178801 3.664875 6 7 8 9 10 6 H 0.000000 7 H 2.415906 0.000000 8 H 3.041346 1.824701 0.000000 9 C 2.960072 4.337061 3.662035 0.000000 10 C 3.771749 4.363768 3.438415 1.507758 0.000000 11 H 3.839086 5.348975 4.531772 1.085565 2.133350 12 H 2.709727 4.415166 4.178797 1.084267 2.142355 13 C 4.016950 4.237435 3.664872 2.504700 1.315775 14 H 4.572047 4.933004 3.653049 2.196827 1.076967 15 H 4.933009 4.727777 4.046279 3.485482 2.091627 16 H 3.653058 4.046283 3.953668 2.763197 2.091530 11 12 13 14 15 11 H 0.000000 12 H 1.752143 0.000000 13 C 3.277187 2.662886 0.000000 14 H 2.452962 3.062806 2.072356 0.000000 15 H 4.165780 3.729031 1.073527 2.415906 0.000000 16 H 3.640762 2.494871 1.074140 3.041346 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): 5.0465428 2.6475872 1.9649342 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 221.6424923401 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.690488243 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. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 0.000022140 0.000204998 0.000060346 2 6 -0.000186073 0.000300242 0.000089950 3 1 0.000008577 0.000020462 0.000015842 4 1 0.000005762 0.000024448 -0.000005118 5 6 -0.000944694 -0.000479635 0.000158296 6 1 0.000058861 0.000059858 0.000069125 7 1 -0.000091809 -0.000047774 0.000011045 8 1 -0.000165630 -0.000082159 -0.000064030 9 6 -0.000022000 0.000205004 -0.000060342 10 6 0.000186280 0.000300091 -0.000089952 11 1 -0.000008563 0.000020466 -0.000015841 12 1 -0.000005746 0.000024450 0.000005118 13 6 0.000944366 -0.000480243 -0.000158297 14 1 -0.000058814 0.000059892 -0.000069115 15 1 0.000091776 -0.000047835 -0.000011046 16 1 0.000165568 -0.000082263 0.000064019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944694 RMS 0.000240562 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000174 at pt 83 Maximum DWI gradient std dev = 0.070584454 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 = 9.73988 # 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 -0.720555 -1.123926 0.297398 2 6 0 -1.541581 0.003286 -0.275758 3 1 0 -1.194949 -2.072945 0.067274 4 1 0 -0.661887 -1.038038 1.376702 5 6 0 -1.823208 1.125040 0.351587 6 1 0 -1.878812 -0.140551 -1.288487 7 1 0 -2.389554 1.908444 -0.115242 8 1 0 -1.494073 1.309272 1.357446 9 6 0 0.719812 -1.124401 -0.297401 10 6 0 1.541582 0.002268 0.275759 11 1 0 1.193580 -2.073732 -0.067279 12 1 0 0.661201 -1.038470 -1.376704 13 6 0 1.823952 1.123836 -0.351585 14 1 0 1.878715 -0.141793 1.288488 15 1 0 2.390815 1.906865 0.115246 16 1 0 1.494942 1.308286 -1.357444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507713 0.000000 3 H 1.085653 2.132735 0.000000 4 H 1.084304 2.142158 1.752082 0.000000 5 C 2.505320 1.315753 3.271490 2.660532 0.000000 6 H 2.196273 1.077048 2.457621 3.064249 2.072354 7 H 3.485843 2.091519 4.160751 3.727262 1.073499 8 H 2.764504 2.091701 3.632273 2.490535 1.074255 9 C 1.558347 2.527063 2.167725 2.172365 3.456605 10 C 2.527063 3.132102 3.440723 2.673871 3.547982 11 H 2.167725 3.440723 2.392316 2.569144 4.416854 12 H 2.172366 2.673871 2.569144 3.054801 3.720222 13 C 3.456607 3.547984 4.416855 3.720224 3.714327 14 H 2.950094 3.763820 3.829899 2.695496 4.023293 15 H 4.347356 4.386369 5.357134 4.425236 4.292447 16 H 3.682742 3.477577 4.549512 4.199131 3.736908 6 7 8 9 10 6 H 0.000000 7 H 2.415727 0.000000 8 H 3.041540 1.824748 0.000000 9 C 2.950095 4.347354 3.682740 0.000000 10 C 3.763822 4.386367 3.477572 1.507713 0.000000 11 H 3.829900 5.357133 4.549509 1.085653 2.132735 12 H 2.695498 4.425234 4.199128 1.084304 2.142158 13 C 4.023297 4.292447 3.736906 2.505320 1.315753 14 H 4.556293 4.938831 3.672335 2.196273 1.077048 15 H 4.938835 4.785923 4.122201 3.485843 2.091519 16 H 3.672342 4.122204 4.037925 2.764505 2.091701 11 12 13 14 15 11 H 0.000000 12 H 1.752082 0.000000 13 C 3.271489 2.660532 0.000000 14 H 2.457622 3.064249 2.072354 0.000000 15 H 4.160750 3.727262 1.073499 2.415727 0.000000 16 H 3.632272 2.490535 1.074255 3.041540 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): 5.0835777 2.6048546 1.9491571 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 221.3415802042 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.690640091 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. 21 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= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004356 0.000156646 0.000009230 2 6 -0.000144831 0.000354549 0.000080226 3 1 0.000003179 0.000013269 0.000001720 4 1 -0.000000539 0.000013006 -0.000003076 5 6 -0.000747804 -0.000484184 0.000166360 6 1 0.000066923 0.000077864 0.000100292 7 1 -0.000075047 -0.000033488 0.000013070 8 1 -0.000152884 -0.000097306 -0.000097829 9 6 -0.000004249 0.000156642 -0.000009227 10 6 0.000145070 0.000354429 -0.000080226 11 1 -0.000003170 0.000013270 -0.000001719 12 1 0.000000548 0.000013004 0.000003076 13 6 0.000747478 -0.000484664 -0.000166362 14 1 -0.000066866 0.000077903 -0.000100282 15 1 0.000075024 -0.000033538 -0.000013071 16 1 0.000152813 -0.000097402 0.000097817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747804 RMS 0.000211085 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 = 0.103549276 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 = 0.31397 NET REACTION COORDINATE UP TO THIS POINT = 10.05385 # 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 -0.720555 -1.119336 0.296779 2 6 0 -1.542791 0.006902 -0.276460 3 1 0 -1.194446 -2.068584 0.066098 4 1 0 -0.663229 -1.033688 1.376224 5 6 0 -1.848756 1.117230 0.359718 6 1 0 -1.861502 -0.128511 -1.296410 7 1 0 -2.416677 1.899449 -0.107128 8 1 0 -1.539186 1.292925 1.373411 9 6 0 0.719815 -1.119811 -0.296781 10 6 0 1.542794 0.005883 0.276460 11 1 0 1.193080 -2.069372 -0.066103 12 1 0 0.662546 -1.034122 -1.376226 13 6 0 1.849494 1.116009 -0.359715 14 1 0 1.861414 -0.129742 1.296411 15 1 0 2.417931 1.897852 0.107132 16 1 0 1.540042 1.291911 -1.373409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507676 0.000000 3 H 1.085752 2.132213 0.000000 4 H 1.084354 2.141920 1.752036 0.000000 5 C 2.505798 1.315737 3.265538 2.658045 0.000000 6 H 2.195847 1.077132 2.462778 3.065645 2.072388 7 H 3.486120 2.091431 4.155615 3.725346 1.073474 8 H 2.765556 2.091875 3.623211 2.486048 1.074373 9 C 1.557877 2.527703 2.167083 2.172366 3.468846 10 C 2.527703 3.134734 3.440952 2.675206 3.569963 11 H 2.167083 3.440952 2.391184 2.568819 4.425891 12 H 2.172366 2.675206 2.568819 3.055104 3.734762 13 C 3.468848 3.569965 4.425892 3.734763 3.767577 14 H 2.940259 3.752493 3.822442 2.682780 4.024636 15 H 4.357693 4.405696 5.365032 4.438251 4.344858 16 H 3.703233 3.515453 4.565363 4.221764 3.810275 6 7 8 9 10 6 H 0.000000 7 H 2.415623 0.000000 8 H 3.041762 1.824789 0.000000 9 C 2.940260 4.357692 3.703232 0.000000 10 C 3.752495 4.405694 3.515449 1.507676 0.000000 11 H 3.822442 5.365031 4.565361 1.085752 2.132213 12 H 2.682782 4.438249 4.221762 1.084354 2.141920 13 C 4.024639 4.344858 3.810273 2.505798 1.315737 14 H 4.536830 4.938582 3.687003 2.195847 1.077132 15 H 4.938585 4.839353 4.198592 3.486120 2.091431 16 H 3.687008 4.198595 4.126339 2.765556 2.091875 11 12 13 14 15 11 H 0.000000 12 H 1.752036 0.000000 13 C 3.265538 2.658045 0.000000 14 H 2.462779 3.065645 2.072388 0.000000 15 H 4.155615 3.725345 1.073474 2.415623 0.000000 16 H 3.623210 2.486048 1.074373 3.041762 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): 5.1203941 2.5650262 1.9345220 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 221.0644471283 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.690770360 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. 21 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= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007665 0.000116510 -0.000025243 2 6 -0.000119535 0.000397049 0.000074175 3 1 0.000000962 0.000010145 -0.000007376 4 1 -0.000005219 0.000004801 -0.000005073 5 6 -0.000591209 -0.000488183 0.000168482 6 1 0.000075136 0.000093102 0.000138955 7 1 -0.000061745 -0.000022334 0.000015886 8 1 -0.000144701 -0.000110802 -0.000139211 9 6 0.000007745 0.000116500 0.000025245 10 6 0.000119800 0.000396950 -0.000074175 11 1 -0.000000955 0.000010146 0.000007377 12 1 0.000005222 0.000004797 0.000005073 13 6 0.000590883 -0.000488560 -0.000168484 14 1 -0.000075070 0.000093147 -0.000138945 15 1 0.000061730 -0.000022375 -0.000015886 16 1 0.000144622 -0.000110893 0.000139200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591209 RMS 0.000193535 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 = 0.146685825 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 = 0.31400 NET REACTION COORDINATE UP TO THIS POINT = 10.36785 # 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 -0.720988 -1.115329 0.295056 2 6 0 -1.542796 0.011583 -0.277398 3 1 0 -1.194622 -2.064110 0.061433 4 1 0 -0.666533 -1.031880 1.374882 5 6 0 -1.873236 1.109008 0.368815 6 1 0 -1.841511 -0.112798 -1.304860 7 1 0 -2.441427 1.891429 -0.097317 8 1 0 -1.584643 1.273510 1.390661 9 6 0 0.720251 -1.115804 -0.295058 10 6 0 1.542803 0.010564 0.277398 11 1 0 1.193259 -2.064898 -0.061437 12 1 0 0.665851 -1.032316 -1.374885 13 6 0 1.873969 1.107772 -0.368813 14 1 0 1.841435 -0.114016 1.304861 15 1 0 2.442676 1.889815 0.097321 16 1 0 1.585486 1.272465 -1.390659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507648 0.000000 3 H 1.085861 2.131790 0.000000 4 H 1.084414 2.141654 1.752007 0.000000 5 C 2.506151 1.315723 3.259399 2.655505 0.000000 6 H 2.195534 1.077209 2.468368 3.066970 2.072440 7 H 3.486324 2.091360 4.150422 3.723352 1.073453 8 H 2.766370 2.092040 3.613678 2.481531 1.074484 9 C 1.557371 2.528378 2.166359 2.172306 3.480904 10 C 2.528378 3.135079 3.441570 2.678119 3.589465 11 H 2.166359 3.441570 2.391041 2.566898 4.434207 12 H 2.172306 2.678119 2.566898 3.055563 3.751363 13 C 3.480905 3.589467 4.434207 3.751364 3.819116 14 H 2.930588 3.737959 3.816624 2.671568 4.021287 15 H 4.367924 4.421783 5.372593 4.453722 4.394368 16 H 3.723307 3.551805 4.579334 4.246152 3.883970 6 7 8 9 10 6 H 0.000000 7 H 2.415571 0.000000 8 H 3.041984 1.824824 0.000000 9 C 2.930588 4.367924 3.723306 0.000000 10 C 3.737960 4.421782 3.551803 1.507648 0.000000 11 H 3.816625 5.372592 4.579333 1.085861 2.131790 12 H 2.671569 4.453722 4.246151 1.084414 2.141654 13 C 4.021290 4.394368 3.883969 2.506151 1.315722 14 H 4.513839 4.932628 3.697378 2.195534 1.077209 15 H 4.932630 4.887980 4.274560 3.486324 2.091360 16 H 3.697381 4.274561 4.217281 2.766370 2.092040 11 12 13 14 15 11 H 0.000000 12 H 1.752007 0.000000 13 C 3.259398 2.655505 0.000000 14 H 2.468368 3.066970 2.072440 0.000000 15 H 4.150422 3.723352 1.073453 2.415571 0.000000 16 H 3.613677 2.481531 1.074484 3.041984 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): 5.1568415 2.5282433 1.9210600 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 220.8127720411 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.690885177 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 4.96D-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 9.69D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 6.17D-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. 21 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= 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 -0.000015521 0.000084633 -0.000046191 2 6 -0.000106535 0.000424905 0.000070837 3 1 0.000001637 0.000011052 -0.000012227 4 1 -0.000008736 -0.000000541 -0.000010701 5 6 -0.000471799 -0.000488166 0.000166026 6 1 0.000081624 0.000103946 0.000179173 7 1 -0.000050996 -0.000014900 0.000019620 8 1 -0.000138607 -0.000120691 -0.000181790 9 6 0.000015578 0.000084620 0.000046192 10 6 0.000106816 0.000424820 -0.000070836 11 1 -0.000001630 0.000011053 0.000012227 12 1 0.000008735 -0.000000547 0.000010701 13 6 0.000471475 -0.000488467 -0.000166028 14 1 -0.000081552 0.000103997 -0.000179164 15 1 0.000050986 -0.000014934 -0.000019620 16 1 0.000138524 -0.000120779 0.000181780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488467 RMS 0.000184274 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 = 0.193842803 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 = 10.68194 # 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 -0.721749 -1.111823 0.292479 2 6 0 -1.541785 0.017145 -0.278414 3 1 0 -1.195343 -2.059539 0.053974 4 1 0 -0.671344 -1.032194 1.372855 5 6 0 -1.896672 1.100464 0.378525 6 1 0 -1.819401 -0.094039 -1.313347 7 1 0 -2.464060 1.884238 -0.086268 8 1 0 -1.630096 1.251568 1.408491 9 6 0 0.721014 -1.112299 -0.292481 10 6 0 1.541796 0.016126 0.278414 11 1 0 1.193983 -2.060328 -0.053979 12 1 0 0.670662 -1.032634 -1.372857 13 6 0 1.897399 1.099212 -0.378522 14 1 0 1.819338 -0.095243 1.313347 15 1 0 2.465304 1.882610 0.086272 16 1 0 1.630923 1.250494 -1.408489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507629 0.000000 3 H 1.085975 2.131460 0.000000 4 H 1.084479 2.141371 1.751987 0.000000 5 C 2.506404 1.315710 3.253124 2.652989 0.000000 6 H 2.195314 1.077274 2.474310 3.068200 2.072495 7 H 3.486472 2.091303 4.145201 3.721351 1.073436 8 H 2.766983 2.092187 3.603770 2.477104 1.074582 9 C 1.556838 2.529052 2.165576 2.172193 3.492685 10 C 2.529052 3.133454 3.442483 2.682306 3.606781 11 H 2.165576 3.442483 2.391763 2.563661 4.441825 12 H 2.172193 2.682306 2.563661 3.056128 3.769436 13 C 3.492686 3.606782 4.441825 3.769437 3.868862 14 H 2.921084 3.720683 3.812189 2.661750 4.014017 15 H 4.377952 4.435057 5.379770 4.471011 4.441171 16 H 3.742846 3.586684 4.591612 4.271647 3.957253 6 7 8 9 10 6 H 0.000000 7 H 2.415551 0.000000 8 H 3.042186 1.824849 0.000000 9 C 2.921084 4.377952 3.742845 0.000000 10 C 3.720684 4.435056 3.586682 1.507629 0.000000 11 H 3.812189 5.379770 4.591611 1.085975 2.131460 12 H 2.661751 4.471011 4.271646 1.084479 2.141371 13 C 4.014019 4.441171 3.957252 2.506404 1.315710 14 H 4.487755 4.921866 3.704260 2.195314 1.077274 15 H 4.921867 4.932384 4.349572 3.486472 2.091303 16 H 3.704262 4.349573 4.309248 2.766983 2.092187 11 12 13 14 15 11 H 0.000000 12 H 1.751987 0.000000 13 C 3.253123 2.652989 0.000000 14 H 2.474310 3.068200 2.072495 0.000000 15 H 4.145201 3.721351 1.073436 2.415551 0.000000 16 H 3.603769 2.477104 1.074582 3.042186 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): 5.1931501 2.4942578 1.9086325 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 220.5850300360 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.690988902 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 6.22D-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. 21 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= 3.05D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020465 0.000060624 -0.000057389 2 6 -0.000101563 0.000439318 0.000069794 3 1 0.000003979 0.000014452 -0.000014087 4 1 -0.000011268 -0.000003681 -0.000017959 5 6 -0.000383257 -0.000483618 0.000159929 6 1 0.000085013 0.000109883 0.000215423 7 1 -0.000042374 -0.000010695 0.000023616 8 1 -0.000132478 -0.000126082 -0.000219833 9 6 0.000020507 0.000060609 0.000057390 10 6 0.000101853 0.000439240 -0.000069793 11 1 -0.000003969 0.000014455 0.000014088 12 1 0.000011266 -0.000003688 0.000017959 13 6 0.000382937 -0.000483863 -0.000159931 14 1 -0.000084937 0.000109937 -0.000215416 15 1 0.000042367 -0.000010724 -0.000023616 16 1 0.000132392 -0.000126167 0.000219826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483863 RMS 0.000179437 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 = 0.238397970 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 = 0.31417 NET REACTION COORDINATE UP TO THIS POINT = 10.99612 # 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 -0.722731 -1.108694 0.289301 2 6 0 -1.539995 0.023395 -0.279360 3 1 0 -1.196450 -2.054863 0.044468 4 1 0 -0.677205 -1.034127 1.370321 5 6 0 -1.919225 1.091650 0.388535 6 1 0 -1.795743 -0.072894 -1.321448 7 1 0 -2.485012 1.877658 -0.074399 8 1 0 -1.675379 1.227634 1.426297 9 6 0 0.721999 -1.109171 -0.289304 10 6 0 1.540009 0.022378 0.279360 11 1 0 1.195093 -2.055652 -0.044473 12 1 0 0.676522 -1.034571 -1.370323 13 6 0 1.919946 1.090382 -0.388533 14 1 0 1.795693 -0.074083 1.321448 15 1 0 2.486251 1.876016 0.074403 16 1 0 1.676190 1.226530 -1.426295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507621 0.000000 3 H 1.086088 2.131207 0.000000 4 H 1.084544 2.141076 1.751971 0.000000 5 C 2.506583 1.315700 3.246741 2.650555 0.000000 6 H 2.195164 1.077324 2.480539 3.069318 2.072548 7 H 3.486576 2.091258 4.139957 3.719391 1.073421 8 H 2.767441 2.092316 3.593551 2.472862 1.074664 9 C 1.556286 2.529707 2.164759 2.172039 3.504160 10 C 2.529707 3.130271 3.443590 2.687459 3.622370 11 H 2.164759 3.443590 2.393197 2.559425 4.448818 12 H 2.172039 2.687459 2.559425 3.056747 3.788443 13 C 3.504161 3.622371 4.448818 3.788443 3.917024 14 H 2.911736 3.701203 3.808817 2.653168 4.003733 15 H 4.387738 4.446123 5.386557 4.489520 4.485771 16 H 3.761830 3.620336 4.602471 4.297685 4.029741 6 7 8 9 10 6 H 0.000000 7 H 2.415549 0.000000 8 H 3.042362 1.824863 0.000000 9 C 2.911737 4.387738 3.761829 0.000000 10 C 3.701203 4.446123 3.620335 1.507621 0.000000 11 H 3.808817 5.386557 4.602471 1.086088 2.131207 12 H 2.653168 4.489520 4.297684 1.084544 2.141076 13 C 4.003734 4.485771 4.029741 2.506583 1.315700 14 H 4.459070 4.907353 3.708612 2.195164 1.077323 15 H 4.907354 4.973490 4.423481 3.486576 2.091258 16 H 3.708613 4.423482 4.401170 2.767441 2.092316 11 12 13 14 15 11 H 0.000000 12 H 1.751971 0.000000 13 C 3.246740 2.650555 0.000000 14 H 2.480540 3.069318 2.072547 0.000000 15 H 4.139957 3.719391 1.073421 2.415549 0.000000 16 H 3.593550 2.472862 1.074664 3.042362 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): 5.2297939 2.4626006 1.8970101 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 220.3776966747 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.691084337 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. 20 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 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023347 0.000043393 -0.000062242 2 6 -0.000101408 0.000443995 0.000070822 3 1 0.000006751 0.000018595 -0.000014161 4 1 -0.000012902 -0.000005311 -0.000024903 5 6 -0.000317620 -0.000476015 0.000150861 6 1 0.000084988 0.000111527 0.000245162 7 1 -0.000035655 -0.000008682 0.000027145 8 1 -0.000125232 -0.000127328 -0.000250838 9 6 0.000023376 0.000043376 0.000062242 10 6 0.000101700 0.000443921 -0.000070821 11 1 -0.000006739 0.000018599 0.000014161 12 1 0.000012898 -0.000005319 0.000024903 13 6 0.000317306 -0.000476219 -0.000150863 14 1 -0.000084913 0.000111582 -0.000245156 15 1 0.000035649 -0.000008706 -0.000027145 16 1 0.000125146 -0.000127409 0.000250832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476219 RMS 0.000176426 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 = 0.277041057 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 = 0.31423 NET REACTION COORDINATE UP TO THIS POINT = 11.31035 # 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 -0.723847 -1.105817 0.285734 2 6 0 -1.537641 0.030173 -0.280124 3 1 0 -1.197806 -2.050058 0.033545 4 1 0 -0.683740 -1.037225 1.367426 5 6 0 -1.941104 1.082591 0.398618 6 1 0 -1.771009 -0.049920 -1.328849 7 1 0 -2.504732 1.871469 -0.062029 8 1 0 -1.720451 1.202133 1.443640 9 6 0 0.723117 -1.106294 -0.285736 10 6 0 1.537660 0.029157 0.280124 11 1 0 1.196452 -2.050848 -0.033549 12 1 0 0.683055 -1.037674 -1.367428 13 6 0 1.941819 1.081309 -0.398616 14 1 0 1.770976 -0.051092 1.328849 15 1 0 2.505968 1.869814 0.062033 16 1 0 1.721245 1.200999 -1.443637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507623 0.000000 3 H 1.086199 2.131018 0.000000 4 H 1.084606 2.140773 1.751951 0.000000 5 C 2.506708 1.315696 3.240256 2.648240 0.000000 6 H 2.195073 1.077358 2.487013 3.070314 2.072596 7 H 3.486649 2.091220 4.134679 3.717507 1.073407 8 H 2.767778 2.092431 3.583053 2.468867 1.074731 9 C 1.555726 2.530339 2.163926 2.171857 3.515342 10 C 2.530339 3.125916 3.444809 2.693328 3.636697 11 H 2.163926 3.444809 2.395198 2.554463 4.455274 12 H 2.171857 2.693328 2.554463 3.057377 3.807972 13 C 3.515342 3.636697 4.455274 3.807972 3.963921 14 H 2.902529 3.679992 3.806224 2.645671 3.991253 15 H 4.397287 4.455572 5.392972 4.508788 4.528737 16 H 3.780291 3.653072 4.612190 4.323850 4.101308 6 7 8 9 10 6 H 0.000000 7 H 2.415558 0.000000 8 H 3.042513 1.824869 0.000000 9 C 2.902529 4.397287 3.780291 0.000000 10 C 3.679992 4.455572 3.653071 1.507623 0.000000 11 H 3.806224 5.392972 4.612190 1.086199 2.131018 12 H 2.645671 4.508788 4.323850 1.084606 2.140773 13 C 3.991254 4.528737 4.101308 2.506708 1.315696 14 H 4.428207 4.890037 3.711308 2.195073 1.077358 15 H 4.890038 5.012236 4.496360 3.486649 2.091220 16 H 3.711309 4.496361 4.492399 2.767778 2.092431 11 12 13 14 15 11 H 0.000000 12 H 1.751951 0.000000 13 C 3.240256 2.648240 0.000000 14 H 2.487013 3.070314 2.072596 0.000000 15 H 4.134678 3.717507 1.073407 2.415558 0.000000 16 H 3.583053 2.468867 1.074731 3.042513 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): 5.2673073 2.4327746 1.8859570 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 220.1867948115 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.691173135 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. 20 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= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024751 0.000031368 -0.000063185 2 6 -0.000104178 0.000442567 0.000073569 3 1 0.000009247 0.000022405 -0.000013272 4 1 -0.000013759 -0.000005976 -0.000030554 5 6 -0.000267250 -0.000466871 0.000139368 6 1 0.000081993 0.000109919 0.000268463 7 1 -0.000030526 -0.000007913 0.000029835 8 1 -0.000116619 -0.000125345 -0.000275028 9 6 0.000024773 0.000031350 0.000063185 10 6 0.000104470 0.000442493 -0.000073568 11 1 -0.000009233 0.000022411 0.000013272 12 1 0.000013755 -0.000005985 0.000030554 13 6 0.000266942 -0.000467043 -0.000139369 14 1 -0.000081920 0.000109973 -0.000268459 15 1 0.000030520 -0.000007933 -0.000029835 16 1 0.000116535 -0.000125421 0.000275024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467043 RMS 0.000173945 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 = 0.309835374 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 = 0.31426 NET REACTION COORDINATE UP TO THIS POINT = 11.62461 # 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 -0.725035 -1.103088 0.281932 2 6 0 -1.534896 0.037360 -0.280626 3 1 0 -1.199307 -2.045102 0.021673 4 1 0 -0.690674 -1.041141 1.364280 5 6 0 -1.962493 1.073297 0.408618 6 1 0 -1.745558 -0.025526 -1.335338 7 1 0 -2.523600 1.865492 -0.049376 8 1 0 -1.765323 1.175370 1.460223 9 6 0 0.724307 -1.103566 -0.281934 10 6 0 1.534920 0.036346 0.280627 11 1 0 1.197956 -2.045893 -0.021677 12 1 0 0.689986 -1.041594 -1.364283 13 6 0 1.963202 1.072001 -0.408616 14 1 0 1.745540 -0.026681 1.335338 15 1 0 2.524831 1.863825 0.049380 16 1 0 1.766099 1.174206 -1.460221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507636 0.000000 3 H 1.086305 2.130881 0.000000 4 H 1.084664 2.140465 1.751925 0.000000 5 C 2.506791 1.315699 3.233665 2.646065 0.000000 6 H 2.195032 1.077381 2.493703 3.071187 2.072644 7 H 3.486698 2.091191 4.129352 3.715717 1.073393 8 H 2.768020 2.092539 3.572287 2.465156 1.074787 9 C 1.555165 2.530950 2.163089 2.171656 3.526257 10 C 2.530950 3.120701 3.446081 2.699732 3.650144 11 H 2.163089 3.446081 2.397655 2.548986 4.461271 12 H 2.171656 2.699732 2.548986 3.057986 3.827739 13 C 3.526257 3.650144 4.461271 3.827739 4.009857 14 H 2.893451 3.657417 3.804190 2.639149 3.977219 15 H 4.406619 4.463884 5.399044 4.528495 4.570566 16 H 3.798278 3.685163 4.620994 4.349863 4.171947 6 7 8 9 10 6 H 0.000000 7 H 2.415574 0.000000 8 H 3.042647 1.824867 0.000000 9 C 2.893451 4.406618 3.798278 0.000000 10 C 3.657417 4.463884 3.685163 1.507636 0.000000 11 H 3.804190 5.399044 4.620994 1.086305 2.130881 12 H 2.639149 4.528495 4.349863 1.084664 2.140465 13 C 3.977220 4.570566 4.171947 2.506791 1.315699 14 H 4.395483 4.870658 3.713042 2.195032 1.077381 15 H 4.870658 5.049397 4.568356 3.486698 2.091191 16 H 3.713043 4.568356 4.582569 2.768020 2.092539 11 12 13 14 15 11 H 0.000000 12 H 1.751925 0.000000 13 C 3.233665 2.646065 0.000000 14 H 2.493703 3.071187 2.072644 0.000000 15 H 4.129352 3.715717 1.073393 2.415574 0.000000 16 H 3.572287 2.465156 1.074787 3.042647 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): 5.3061721 2.4043626 1.8752774 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 220.0088449267 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.691256144 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. 20 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= 4.16D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025092 0.000022952 -0.000061674 2 6 -0.000108911 0.000437360 0.000077539 3 1 0.000011242 0.000025485 -0.000011860 4 1 -0.000013997 -0.000006030 -0.000034745 5 6 -0.000225908 -0.000456833 0.000125825 6 1 0.000076680 0.000105965 0.000286528 7 1 -0.000026570 -0.000007764 0.000031632 8 1 -0.000106727 -0.000120996 -0.000293764 9 6 0.000025108 0.000022935 0.000061675 10 6 0.000109199 0.000437285 -0.000077538 11 1 -0.000011225 0.000025492 0.000011860 12 1 0.000013992 -0.000006039 0.000034745 13 6 0.000225606 -0.000456980 -0.000125827 14 1 -0.000076609 0.000106015 -0.000286525 15 1 0.000026565 -0.000007782 -0.000031632 16 1 0.000106647 -0.000121066 0.000293761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456980 RMS 0.000171432 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 = 0.338588432 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 = 11.93889 # 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 -0.726253 -1.100431 0.278002 2 6 0 -1.531888 0.044871 -0.280814 3 1 0 -1.200881 -2.039975 0.009183 4 1 0 -0.697818 -1.045621 1.360961 5 6 0 -1.983537 1.063770 0.418435 6 1 0 -1.719647 -0.000005 -1.340771 7 1 0 -2.541899 1.859594 -0.036583 8 1 0 -1.810012 1.147556 1.475854 9 6 0 0.725526 -1.100910 -0.278004 10 6 0 1.531917 0.043859 0.280814 11 1 0 1.199534 -2.040768 -0.009188 12 1 0 0.697127 -1.046079 -1.360963 13 6 0 1.984239 1.062460 -0.418433 14 1 0 1.719646 -0.001144 1.340771 15 1 0 2.543126 1.857914 0.036587 16 1 0 1.810770 1.146363 -1.475852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507661 0.000000 3 H 1.086406 2.130786 0.000000 4 H 1.084718 2.140157 1.751889 0.000000 5 C 2.506840 1.315709 3.226959 2.644042 0.000000 6 H 2.195038 1.077393 2.500594 3.071938 2.072694 7 H 3.486729 2.091169 4.123962 3.714032 1.073380 8 H 2.768181 2.092642 3.561252 2.461747 1.074833 9 C 1.554608 2.531549 2.162259 2.171445 3.536932 10 C 2.531549 3.114856 3.447366 2.706548 3.663001 11 H 2.162259 3.447366 2.400486 2.543142 4.466873 12 H 2.171445 2.706548 2.543142 3.058553 3.847555 13 C 3.536932 3.663001 4.466873 3.847555 4.055071 14 H 2.884499 3.633749 3.802557 2.633529 3.962109 15 H 4.415759 4.471422 5.404802 4.548429 4.611633 16 H 3.815831 3.716821 4.629052 4.375536 4.241687 6 7 8 9 10 6 H 0.000000 7 H 2.415598 0.000000 8 H 3.042768 1.824862 0.000000 9 C 2.884499 4.415759 3.815831 0.000000 10 C 3.633749 4.471421 3.716821 1.507661 0.000000 11 H 3.802557 5.404802 4.629052 1.086406 2.130786 12 H 2.633529 4.548429 4.375535 1.084718 2.140157 13 C 3.962110 4.611633 4.241687 2.506840 1.315709 14 H 4.361124 4.849764 3.714329 2.195038 1.077393 15 H 4.849764 5.085552 4.639603 3.486729 2.091169 16 H 3.714330 4.639603 4.671469 2.768181 2.092642 11 12 13 14 15 11 H 0.000000 12 H 1.751889 0.000000 13 C 3.226959 2.644042 0.000000 14 H 2.500594 3.071938 2.072694 0.000000 15 H 4.123961 3.714032 1.073380 2.415598 0.000000 16 H 3.561252 2.461747 1.074833 3.042768 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): 5.3467828 2.3770516 1.8648239 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 219.8411330672 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.691333623 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. 20 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= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024639 0.000016829 -0.000058446 2 6 -0.000115186 0.000429435 0.000082206 3 1 0.000012750 0.000027792 -0.000010114 4 1 -0.000013748 -0.000005676 -0.000037663 5 6 -0.000188906 -0.000445767 0.000110390 6 1 0.000069586 0.000100252 0.000300627 7 1 -0.000023374 -0.000007882 0.000032615 8 1 -0.000095668 -0.000114858 -0.000308454 9 6 0.000024650 0.000016813 0.000058446 10 6 0.000115469 0.000429357 -0.000082205 11 1 -0.000012731 0.000027800 0.000010114 12 1 0.000013744 -0.000005685 0.000037663 13 6 0.000188612 -0.000445889 -0.000110391 14 1 -0.000069519 0.000100298 -0.000300624 15 1 0.000023369 -0.000007898 -0.000032615 16 1 0.000095592 -0.000114921 0.000308452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445889 RMS 0.000168625 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 = 0.365833020 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.25317 # 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 -0.727472 -1.097788 0.274020 2 6 0 -1.528715 0.052647 -0.280651 3 1 0 -1.202481 -2.034662 -0.003688 4 1 0 -0.705039 -1.050483 1.357523 5 6 0 -2.004341 1.054010 0.428001 6 1 0 -1.693472 0.026430 -1.345053 7 1 0 -2.559840 1.853676 -0.023744 8 1 0 -1.854527 1.118842 1.490406 9 6 0 0.726746 -1.098268 -0.274022 10 6 0 1.528749 0.051636 0.280651 11 1 0 1.201136 -2.035456 0.003684 12 1 0 0.704345 -1.050945 -1.357525 13 6 0 2.005037 1.052687 -0.427999 14 1 0 1.693489 0.025309 1.345053 15 1 0 2.561064 1.851985 0.023748 16 1 0 1.855265 1.117620 -1.490403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507697 0.000000 3 H 1.086503 2.130726 0.000000 4 H 1.084767 2.139848 1.751842 0.000000 5 C 2.506859 1.315727 3.220129 2.642175 0.000000 6 H 2.195091 1.077397 2.507675 3.072565 2.072747 7 H 3.486744 2.091155 4.118495 3.712455 1.073368 8 H 2.768266 2.092742 3.549939 2.458648 1.074873 9 C 1.554059 2.532144 2.161442 2.171228 3.547390 10 C 2.532144 3.108560 3.448638 2.713692 3.675485 11 H 2.161442 3.448638 2.403629 2.537037 4.472129 12 H 2.171228 2.713692 2.537037 3.059060 3.867289 13 C 3.547390 3.675486 4.472129 3.867289 4.099738 14 H 2.875676 3.609191 3.801214 2.628768 3.946285 15 H 4.424733 4.478456 5.410272 4.568446 4.652216 16 H 3.832982 3.748198 4.636487 4.400739 4.310555 6 7 8 9 10 6 H 0.000000 7 H 2.415632 0.000000 8 H 3.042881 1.824855 0.000000 9 C 2.875676 4.424733 3.832982 0.000000 10 C 3.609191 4.478456 3.748198 1.507697 0.000000 11 H 3.801214 5.410272 4.636487 1.086503 2.130726 12 H 2.628768 4.568446 4.400739 1.084767 2.139848 13 C 3.946285 4.652216 4.310555 2.506859 1.315727 14 H 4.325296 4.827768 3.715556 2.195091 1.077397 15 H 4.827768 5.121124 4.710204 3.486744 2.091155 16 H 3.715557 4.710204 4.758968 2.768266 2.092742 11 12 13 14 15 11 H 0.000000 12 H 1.751842 0.000000 13 C 3.220129 2.642175 0.000000 14 H 2.507675 3.072565 2.072747 0.000000 15 H 4.118495 3.712455 1.073368 2.415632 0.000000 16 H 3.549939 2.458648 1.074873 3.042881 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): 5.3894589 2.3506130 1.8544887 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 219.6815908950 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.691405368 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. 20 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= 3.05D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023542 0.000012034 -0.000053785 2 6 -0.000122876 0.000419023 0.000087085 3 1 0.000013850 0.000029383 -0.000008090 4 1 -0.000013103 -0.000005018 -0.000039538 5 6 -0.000152826 -0.000433098 0.000093020 6 1 0.000061054 0.000093091 0.000311658 7 1 -0.000020591 -0.000008070 0.000032861 8 1 -0.000083476 -0.000107232 -0.000320113 9 6 0.000023550 0.000012018 0.000053785 10 6 0.000123152 0.000418941 -0.000087084 11 1 -0.000013830 0.000029392 0.000008091 12 1 0.000013100 -0.000005027 0.000039538 13 6 0.000152540 -0.000433197 -0.000093021 14 1 -0.000060992 0.000093132 -0.000311657 15 1 0.000020585 -0.000008084 -0.000032861 16 1 0.000083405 -0.000107287 0.000320112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433197 RMS 0.000165372 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 = 0.000000525 at pt 19 Maximum DWI gradient std dev = 0.394285135 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.56745 # 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 -0.728671 -1.095115 0.270044 2 6 0 -1.525455 0.060638 -0.280113 3 1 0 -1.204069 -2.029152 -0.016760 4 1 0 -0.712236 -1.055584 1.354010 5 6 0 -2.024988 1.044018 0.437270 6 1 0 -1.667199 0.053613 -1.348117 7 1 0 -2.577590 1.847662 -0.010926 8 1 0 -1.898867 1.089345 1.503788 9 6 0 0.727947 -1.095596 -0.270046 10 6 0 1.525494 0.059630 0.280113 11 1 0 1.202729 -2.029947 0.016756 12 1 0 0.711539 -1.056052 -1.354012 13 6 0 2.025677 1.042681 -0.437267 14 1 0 1.667234 0.052509 1.348117 15 1 0 2.578810 1.845959 0.010930 16 1 0 1.899586 1.088094 -1.503786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507748 0.000000 3 H 1.086593 2.130697 0.000000 4 H 1.084811 2.139540 1.751783 0.000000 5 C 2.506849 1.315753 3.213164 2.640466 0.000000 6 H 2.195189 1.077392 2.514938 3.073070 2.072805 7 H 3.486744 2.091149 4.112941 3.710988 1.073356 8 H 2.768276 2.092840 3.538339 2.455860 1.074906 9 C 1.553523 2.532745 2.160641 2.171010 3.557653 10 C 2.532745 3.101958 3.449879 2.721102 3.687769 11 H 2.160641 3.449879 2.407031 2.530755 4.477080 12 H 2.171010 2.721102 2.530755 3.059496 3.886844 13 C 3.557653 3.687770 4.477080 3.886844 4.143997 14 H 2.866992 3.583917 3.800077 2.624839 3.930043 15 H 4.433563 4.485205 5.415480 4.588442 4.692529 16 H 3.849754 3.779411 4.643398 4.425378 4.378575 6 7 8 9 10 6 H 0.000000 7 H 2.415679 0.000000 8 H 3.042988 1.824848 0.000000 9 C 2.866992 4.433563 3.849754 0.000000 10 C 3.583917 4.485205 3.779411 1.507748 0.000000 11 H 3.800077 5.415480 4.643398 1.086593 2.130697 12 H 2.624839 4.588442 4.425378 1.084811 2.139540 13 C 3.930043 4.692529 4.378575 2.506849 1.315753 14 H 4.288137 4.805008 3.717033 2.195189 1.077392 15 H 4.805008 5.156447 4.780238 3.486744 2.091149 16 H 3.717033 4.780238 4.844971 2.768276 2.092840 11 12 13 14 15 11 H 0.000000 12 H 1.751783 0.000000 13 C 3.213164 2.640466 0.000000 14 H 2.514938 3.073070 2.072805 0.000000 15 H 4.112941 3.710988 1.073356 2.415679 0.000000 16 H 3.538338 2.455860 1.074906 3.042988 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): 5.4344749 2.3248710 1.8441887 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 219.5285463198 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.691470791 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= 6.79D-10 3.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 2.28D-07. 20 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= 3.89D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021871 0.000007894 -0.000047742 2 6 -0.000131990 0.000405932 0.000091756 3 1 0.000014606 0.000030293 -0.000005794 4 1 -0.000012108 -0.000004108 -0.000040519 5 6 -0.000115157 -0.000418088 0.000073549 6 1 0.000051267 0.000084616 0.000320061 7 1 -0.000017959 -0.000008202 0.000032390 8 1 -0.000070116 -0.000098236 -0.000329273 9 6 0.000021877 0.000007880 0.000047742 10 6 0.000132258 0.000405844 -0.000091755 11 1 -0.000014586 0.000030302 0.000005794 12 1 0.000012105 -0.000004116 0.000040519 13 6 0.000114881 -0.000418163 -0.000073550 14 1 -0.000051211 0.000084650 -0.000320059 15 1 0.000017954 -0.000008214 -0.000032390 16 1 0.000070051 -0.000098283 0.000329272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418163 RMS 0.000161572 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 = 0.000000535 at pt 17 Maximum DWI gradient std dev = 0.427076325 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 12.88173 # 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 -0.729833 -1.092370 0.266123 2 6 0 -1.522183 0.068804 -0.279180 3 1 0 -1.205618 -2.023437 -0.029874 4 1 0 -0.719322 -1.060798 1.350464 5 6 0 -2.045549 1.033792 0.446202 6 1 0 -1.640983 0.081390 -1.349916 7 1 0 -2.595298 1.841481 0.001812 8 1 0 -1.943024 1.059173 1.515935 9 6 0 0.729112 -1.092851 -0.266125 10 6 0 1.522228 0.067798 0.279180 11 1 0 1.204281 -2.024233 0.029870 12 1 0 0.718621 -1.061270 -1.350466 13 6 0 2.046231 1.032442 -0.446200 14 1 0 1.641036 0.080304 1.349916 15 1 0 2.596514 1.839766 -0.001808 16 1 0 1.943723 1.057892 -1.515933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507812 0.000000 3 H 1.086679 2.130689 0.000000 4 H 1.084851 2.139235 1.751710 0.000000 5 C 2.506811 1.315787 3.206054 2.638916 0.000000 6 H 2.195333 1.077380 2.522370 3.073452 2.072869 7 H 3.486732 2.091152 4.107287 3.709633 1.073344 8 H 2.768212 2.092935 3.526440 2.453387 1.074934 9 C 1.553000 2.533366 2.159857 2.170794 3.567739 10 C 2.533366 3.095191 3.451076 2.728722 3.700011 11 H 2.159857 3.451076 2.410640 2.524366 4.481768 12 H 2.170794 2.728722 2.524366 3.059852 3.906141 13 C 3.567739 3.700011 4.481768 3.906141 4.187965 14 H 2.858460 3.558095 3.799077 2.621717 3.913662 15 H 4.442274 4.491872 5.420455 4.608327 4.732764 16 H 3.866168 3.810559 4.649872 4.449369 4.445767 6 7 8 9 10 6 H 0.000000 7 H 2.415741 0.000000 8 H 3.043089 1.824839 0.000000 9 C 2.858460 4.442274 3.866168 0.000000 10 C 3.558095 4.491872 3.810559 1.507812 0.000000 11 H 3.799077 5.420455 4.649872 1.086679 2.130689 12 H 2.621717 4.608327 4.449369 1.084851 2.139235 13 C 3.913662 4.732764 4.445767 2.506811 1.315787 14 H 4.249793 4.781805 3.719036 2.195333 1.077380 15 H 4.781805 5.191814 4.849771 3.486732 2.091152 16 H 3.719036 4.849771 4.929404 2.768212 2.092935 11 12 13 14 15 11 H 0.000000 12 H 1.751710 0.000000 13 C 3.206054 2.638916 0.000000 14 H 2.522370 3.073452 2.072869 0.000000 15 H 4.107287 3.709633 1.073344 2.415741 0.000000 16 H 3.526440 2.453387 1.074934 3.043089 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): 5.4820925 2.2996727 1.8338515 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 219.3804703403 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.691528977 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. 20 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= 6.11D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019656 0.000003943 -0.000040287 2 6 -0.000142549 0.000389806 0.000095860 3 1 0.000015036 0.000030489 -0.000003229 4 1 -0.000010781 -0.000002983 -0.000040640 5 6 -0.000074011 -0.000399980 0.000051774 6 1 0.000040322 0.000074885 0.000325830 7 1 -0.000015288 -0.000008171 0.000031159 8 1 -0.000055525 -0.000087902 -0.000336011 9 6 0.000019659 0.000003930 0.000040287 10 6 0.000142806 0.000389711 -0.000095859 11 1 -0.000015016 0.000030498 0.000003229 12 1 0.000010779 -0.000002990 0.000040640 13 6 0.000073746 -0.000400028 -0.000051775 14 1 -0.000040273 0.000074912 -0.000325829 15 1 0.000015282 -0.000008181 -0.000031159 16 1 0.000055467 -0.000087939 0.000336011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400028 RMS 0.000157182 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 = 0.468257456 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 = 0.31428 NET REACTION COORDINATE UP TO THIS POINT = 13.19601 # 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 -0.730942 -1.089508 0.262311 2 6 0 -1.518982 0.077098 -0.277837 3 1 0 -1.207101 -2.017510 -0.042859 4 1 0 -0.726201 -1.065990 1.346933 5 6 0 -2.066099 1.023333 0.454763 6 1 0 -1.614999 0.109603 -1.350418 7 1 0 -2.613124 1.835057 0.014407 8 1 0 -1.986982 1.028437 1.526794 9 6 0 0.730223 -1.089990 -0.262314 10 6 0 1.519033 0.076094 0.277837 11 1 0 1.205768 -2.018307 0.042854 12 1 0 0.725497 -1.066467 -1.346935 13 6 0 2.066775 1.021969 -0.454761 14 1 0 1.615071 0.108533 1.350418 15 1 0 2.614335 1.833330 -0.014403 16 1 0 1.987661 1.027128 -1.526791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138932 1.751621 0.000000 5 C 2.506746 1.315827 3.198786 2.637530 0.000000 6 H 2.195522 1.077360 2.529961 3.073708 2.072938 7 H 3.486709 2.091165 4.101518 3.708393 1.073334 8 H 2.768075 2.093027 3.514230 2.451233 1.074958 9 C 1.552493 2.534020 2.159092 2.170581 3.577673 10 C 2.534020 3.088415 3.452221 2.736494 3.712376 11 H 2.159092 3.452221 2.414391 2.517942 4.486241 12 H 2.170581 2.736494 2.517942 3.060123 3.925097 13 C 3.577673 3.712376 4.486241 3.925097 4.231770 14 H 2.850098 3.531925 3.798149 2.619365 3.897444 15 H 4.450892 4.498673 5.425233 4.628010 4.773120 16 H 3.882246 3.841743 4.656004 4.472637 4.512155 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043184 1.824829 0.000000 9 C 2.850098 4.450892 3.882246 0.000000 10 C 3.531925 4.498673 3.841743 1.507891 0.000000 11 H 3.798149 5.425233 4.656004 1.086758 2.130697 12 H 2.619365 4.628010 4.472637 1.084887 2.138932 13 C 3.897444 4.773120 4.512155 2.506746 1.315827 14 H 4.210447 4.758512 3.721843 2.195522 1.077360 15 H 4.758512 5.227538 4.918867 3.486709 2.091165 16 H 3.721843 4.918867 5.012202 2.768075 2.093027 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 C 3.198786 2.637530 0.000000 14 H 2.529961 3.073708 2.072938 0.000000 15 H 4.101518 3.708393 1.073334 2.415821 0.000000 16 H 3.514231 2.451233 1.074958 3.043184 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): 5.5325932 2.2748631 1.8234037 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 219.2357486826 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: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair_irc.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) = -231.691578752 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. 20 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= 4.44D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016922 -0.000000178 -0.000031430 2 6 -0.000154455 0.000370298 0.000099090 3 1 0.000015106 0.000029862 -0.000000441 4 1 -0.000009133 -0.000001692 -0.000039826 5 6 -0.000027897 -0.000378068 0.000027534 6 1 0.000028307 0.000063966 0.000328545 7 1 -0.000012425 -0.000007863 0.000029065 8 1 -0.000039668 -0.000076253 -0.000339966 9 6 0.000016923 -0.000000189 0.000031430 10 6 0.000154699 0.000370195 -0.000099090 11 1 -0.000015087 0.000029872 0.000000441 12 1 0.000009132 -0.000001698 0.000039826 13 6 0.000027647 -0.000378086 -0.000027535 14 1 -0.000028265 0.000063985 -0.000328544 15 1 0.000012420 -0.000007871 -0.000029066 16 1 0.000039618 -0.000076280 0.000339966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378086 RMS 0.000152233 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 = 0.524077376 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 = 13.51029 # 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 0.31433 3 -0.00465 0.62855 4 -0.00965 0.94276 5 -0.01551 1.25695 6 -0.02167 1.57112 7 -0.02767 1.88527 8 -0.03325 2.19937 9 -0.03822 2.51336 10 -0.04255 2.82725 11 -0.04629 3.14112 12 -0.04955 3.45512 13 -0.05240 3.76925 14 -0.05491 4.08346 15 -0.05712 4.39771 16 -0.05907 4.71197 17 -0.06079 5.02624 18 -0.06230 5.34051 19 -0.06364 5.65478 20 -0.06481 5.96905 21 -0.06584 6.28333 22 -0.06674 6.59761 23 -0.06754 6.91189 24 -0.06823 7.22619 25 -0.06883 7.54049 26 -0.06936 7.85479 27 -0.06980 8.16909 28 -0.07018 8.48336 29 -0.07050 8.79759 30 -0.07077 9.11177 31 -0.07098 9.42587 32 -0.07117 9.73988 33 -0.07132 10.05385 34 -0.07145 10.36785 35 -0.07156 10.68194 36 -0.07167 10.99612 37 -0.07176 11.31035 38 -0.07185 11.62461 39 -0.07193 11.93889 40 -0.07201 12.25317 41 -0.07208 12.56745 42 -0.07215 12.88173 43 -0.07221 13.19601 44 -0.07226 13.51029 -------------------------------------------------------------------------- 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 -0.730942 -1.089508 0.262311 2 6 0 -1.518982 0.077098 -0.277837 3 1 0 -1.207101 -2.017510 -0.042859 4 1 0 -0.726201 -1.065990 1.346933 5 6 0 -2.066099 1.023333 0.454763 6 1 0 -1.614999 0.109603 -1.350418 7 1 0 -2.613124 1.835057 0.014407 8 1 0 -1.986982 1.028437 1.526794 9 6 0 0.730223 -1.089990 -0.262314 10 6 0 1.519033 0.076094 0.277837 11 1 0 1.205768 -2.018307 0.042854 12 1 0 0.725497 -1.066467 -1.346935 13 6 0 2.066775 1.021969 -0.454761 14 1 0 1.615071 0.108533 1.350418 15 1 0 2.614335 1.833330 -0.014403 16 1 0 1.987661 1.027128 -1.526791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507891 0.000000 3 H 1.086758 2.130697 0.000000 4 H 1.084887 2.138932 1.751621 0.000000 5 C 2.506746 1.315827 3.198786 2.637530 0.000000 6 H 2.195522 1.077360 2.529961 3.073708 2.072938 7 H 3.486709 2.091165 4.101518 3.708393 1.073334 8 H 2.768075 2.093027 3.514230 2.451233 1.074958 9 C 1.552493 2.534020 2.159092 2.170581 3.577673 10 C 2.534020 3.088415 3.452221 2.736494 3.712376 11 H 2.159092 3.452221 2.414391 2.517942 4.486241 12 H 2.170581 2.736494 2.517942 3.060123 3.925097 13 C 3.577673 3.712376 4.486241 3.925097 4.231770 14 H 2.850098 3.531925 3.798149 2.619365 3.897444 15 H 4.450892 4.498673 5.425233 4.628010 4.773120 16 H 3.882246 3.841743 4.656004 4.472637 4.512155 6 7 8 9 10 6 H 0.000000 7 H 2.415821 0.000000 8 H 3.043184 1.824829 0.000000 9 C 2.850098 4.450892 3.882246 0.000000 10 C 3.531925 4.498673 3.841743 1.507891 0.000000 11 H 3.798149 5.425233 4.656004 1.086758 2.130697 12 H 2.619365 4.628010 4.472637 1.084887 2.138932 13 C 3.897444 4.773120 4.512155 2.506746 1.315827 14 H 4.210447 4.758512 3.721843 2.195522 1.077360 15 H 4.758512 5.227538 4.918867 3.486709 2.091165 16 H 3.721843 4.918867 5.012202 2.768075 2.093027 11 12 13 14 15 11 H 0.000000 12 H 1.751621 0.000000 13 C 3.198786 2.637530 0.000000 14 H 2.529961 3.073708 2.072938 0.000000 15 H 4.101518 3.708393 1.073334 2.415821 0.000000 16 H 3.514231 2.451233 1.074958 3.043184 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): 5.5325932 2.2748631 1.8234037 ********************************************************************** 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 -- -0.59508 -0.55595 -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 -- 1.71652 1.77846 1.97616 2.18222 2.27661 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459646 0.268845 0.387635 0.391173 -0.078620 -0.041344 2 C 0.268845 5.267897 -0.048455 -0.049949 0.548311 0.398272 3 H 0.387635 -0.048455 0.504489 -0.023300 0.000915 -0.000441 4 H 0.391173 -0.049949 -0.023300 0.500305 0.001887 0.002264 5 C -0.078620 0.548311 0.000915 0.001887 5.185861 -0.040426 6 H -0.041344 0.398272 -0.000441 0.002264 -0.040426 0.462424 7 H 0.002621 -0.051179 -0.000063 0.000054 0.396277 -0.002170 8 H -0.002003 -0.054759 0.000067 0.002350 0.399826 0.002328 9 C 0.246644 -0.091709 -0.044728 -0.041275 0.000742 -0.000211 10 C -0.091709 0.001074 0.003914 -0.001501 0.000819 0.000144 11 H -0.044728 0.003914 -0.001539 -0.000989 -0.000048 -0.000032 12 H -0.041275 -0.001501 -0.000989 0.002894 0.000118 0.001932 13 C 0.000742 0.000819 -0.000048 0.000118 -0.000011 0.000025 14 H -0.000211 0.000144 -0.000032 0.001932 0.000025 0.000013 15 H -0.000071 0.000007 0.000001 0.000000 0.000009 0.000000 16 H -0.000006 0.000060 0.000000 0.000006 0.000002 0.000032 7 8 9 10 11 12 1 C 0.002621 -0.002003 0.246644 -0.091709 -0.044728 -0.041275 2 C -0.051179 -0.054759 -0.091709 0.001074 0.003914 -0.001501 3 H -0.000063 0.000067 -0.044728 0.003914 -0.001539 -0.000989 4 H 0.000054 0.002350 -0.041275 -0.001501 -0.000989 0.002894 5 C 0.396277 0.399826 0.000742 0.000819 -0.000048 0.000118 6 H -0.002170 0.002328 -0.000211 0.000144 -0.000032 0.001932 7 H 0.467699 -0.021811 -0.000071 0.000007 0.000001 0.000000 8 H -0.021811 0.471516 -0.000006 0.000060 0.000000 0.000006 9 C -0.000071 -0.000006 5.459646 0.268845 0.387635 0.391173 10 C 0.000007 0.000060 0.268845 5.267897 -0.048455 -0.049949 11 H 0.000001 0.000000 0.387635 -0.048455 0.504489 -0.023300 12 H 0.000000 0.000006 0.391173 -0.049949 -0.023300 0.500305 13 C 0.000009 0.000002 -0.078620 0.548311 0.000915 0.001887 14 H 0.000000 0.000032 -0.041344 0.398272 -0.000441 0.002264 15 H 0.000000 0.000000 0.002621 -0.051179 -0.000063 0.000054 16 H 0.000000 0.000000 -0.002003 -0.054759 0.000067 0.002350 13 14 15 16 1 C 0.000742 -0.000211 -0.000071 -0.000006 2 C 0.000819 0.000144 0.000007 0.000060 3 H -0.000048 -0.000032 0.000001 0.000000 4 H 0.000118 0.001932 0.000000 0.000006 5 C -0.000011 0.000025 0.000009 0.000002 6 H 0.000025 0.000013 0.000000 0.000032 7 H 0.000009 0.000000 0.000000 0.000000 8 H 0.000002 0.000032 0.000000 0.000000 9 C -0.078620 -0.041344 0.002621 -0.002003 10 C 0.548311 0.398272 -0.051179 -0.054759 11 H 0.000915 -0.000441 -0.000063 0.000067 12 H 0.001887 0.002264 0.000054 0.002350 13 C 5.185861 -0.040426 0.396277 0.399826 14 H -0.040426 0.462424 -0.002170 0.002328 15 H 0.396277 -0.002170 0.467699 -0.021811 16 H 0.399826 0.002328 -0.021811 0.471516 Mulliken charges: 1 1 C -0.457339 2 C -0.191791 3 H 0.222574 4 H 0.214034 5 C -0.415687 6 H 0.217191 7 H 0.208624 8 H 0.202393 9 C -0.457339 10 C -0.191791 11 H 0.222574 12 H 0.214034 13 C -0.415687 14 H 0.217191 15 H 0.208624 16 H 0.202393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020731 2 C 0.025400 5 C -0.004669 9 C -0.020731 10 C 0.025400 13 C -0.004669 APT charges: 1 1 C -0.914512 2 C -0.480150 3 H 0.501431 4 H 0.382130 5 C -0.903147 6 H 0.423358 7 H 0.595984 8 H 0.394904 9 C -0.914512 10 C -0.480150 11 H 0.501431 12 H 0.382130 13 C -0.903147 14 H 0.423358 15 H 0.595984 16 H 0.394904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030950 2 C -0.056792 5 C 0.087742 9 C -0.030950 10 C -0.056792 13 C 0.087742 Electronic spatial extent (au): = 723.6942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3630 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9478 YY= -38.1941 ZZ= -36.3209 XY= 0.0012 XZ= 0.5886 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1269 YY= 0.6269 ZZ= 2.5000 XY= 0.0012 XZ= 0.5886 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0076 YYY= -0.6043 ZZZ= 0.0000 XYY= -0.0053 XXY= 7.6813 XXZ= -0.0006 XZZ= 0.0004 YZZ= 1.1671 YYZ= 0.0006 XYZ= -0.9347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -680.1775 YYYY= -258.7977 ZZZZ= -99.8167 XXXY= 0.0940 XXXZ= 38.0021 YYYX= 0.0450 YYYZ= -0.0115 ZZZX= 28.6667 ZZZY= -0.0096 XXYY= -131.7666 XXZZ= -117.7531 YYZZ= -63.0243 XXYZ= -0.0050 YYXZ= 11.5270 ZZXY= 0.0181 N-N= 2.192357486826D+02 E-N=-9.767327935430D+02 KE= 2.312753314104D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.612 0.005 52.555 -4.472 0.001 52.012 This type of calculation cannot be archived. ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:36:08 2013.