Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2896. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk Default route: MaxDisk=10GB --------------------------------------------------------- # irc=(maxpoints=100,calcall) rhf/3-21g geom=connectivity --------------------------------------------------------- 1/10=4,18=10,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,18=10,42=100,44=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; ----------- DA_TS_2_IRC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.42831 1.41263 0.49365 C 1.29423 0.69687 -0.2905 C 1.29382 -0.69756 -0.29037 C 0.42743 -1.41256 0.49397 C -1.52976 -0.68768 -0.23051 C -1.5299 0.68821 -0.23009 H 0.35765 2.47853 0.37983 H 0.12366 1.04463 1.45196 H 1.83011 1.20553 -1.07062 H 1.82932 -1.20669 -1.07044 H 0.35602 -2.47845 0.38045 H 0.12324 -1.04412 1.45225 H -1.42455 -1.22249 -1.15221 H -2.03774 -1.22066 0.55108 H -2.03744 1.22059 0.55217 H -1.42511 1.2237 -1.15145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 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 0.428311 1.412634 0.493655 2 6 0 1.294229 0.696866 -0.290496 3 6 0 1.293824 -0.697560 -0.290366 4 6 0 0.427431 -1.412563 0.493967 5 6 0 -1.529760 -0.687676 -0.230511 6 6 0 -1.529896 0.688208 -0.230088 7 1 0 0.357650 2.478532 0.379830 8 1 0 0.123658 1.044625 1.451958 9 1 0 1.830108 1.205529 -1.070622 10 1 0 1.829318 -1.206692 -1.070439 11 1 0 0.356018 -2.478455 0.380455 12 1 0 0.123238 -1.044120 1.452252 13 1 0 -1.424547 -1.222493 -1.152207 14 1 0 -2.037736 -1.220662 0.551083 15 1 0 -2.037437 1.220588 0.552173 16 1 0 -1.425114 1.223699 -1.151449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370047 0.000000 3 C 2.411788 1.394426 0.000000 4 C 2.825198 2.411724 1.370053 0.000000 5 C 2.961378 3.145706 2.824236 2.209282 0.000000 6 C 2.209790 2.824784 3.146010 2.961187 1.375885 7 H 1.074285 2.121521 3.378335 3.893395 3.736269 8 H 1.070789 2.127749 2.727671 2.654769 2.926664 9 H 2.110660 1.074477 2.125593 3.357059 3.946989 10 H 3.357093 2.125597 1.074468 2.110695 3.501179 11 H 3.893406 3.378324 2.121572 1.074295 2.671390 12 H 2.654735 2.727530 2.127697 1.070791 2.385612 13 H 3.617435 3.437765 2.899632 2.485124 1.070804 14 H 3.608176 3.935372 3.475768 2.473284 1.073780 15 H 2.473908 3.476259 3.935285 3.607278 2.124101 16 H 2.485407 2.900624 3.438797 3.617900 2.124249 6 7 8 9 10 6 C 0.000000 7 H 2.672094 0.000000 8 H 2.385487 1.805630 0.000000 9 H 3.501963 2.427444 3.049798 0.000000 10 H 3.947297 4.224922 3.786844 2.412221 0.000000 11 H 3.735932 4.956988 3.689743 4.224962 2.427568 12 H 2.926445 3.689732 2.088745 3.786716 3.049772 13 H 2.124190 4.384171 3.783972 4.061370 3.254930 14 H 2.124127 4.410356 3.258025 4.845260 4.193284 15 H 1.073759 2.710824 2.347533 4.194234 4.845240 16 H 1.070811 2.664145 3.034550 3.256276 4.062597 11 12 13 14 15 11 H 0.000000 12 H 1.805617 0.000000 13 H 2.664001 3.034907 0.000000 14 H 2.709467 2.347994 1.810304 0.000000 15 H 4.409199 3.256925 3.041248 2.441251 0.000000 16 H 4.384644 3.784132 2.446192 3.041188 1.810325 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): 4.4454689 3.6235522 2.3541086 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 227.5456496916 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= 5.70D-03 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=4724044. 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) = -231.603208443 A.U. after 12 cycles NFock= 12 Conv=0.69D-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=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.06D-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= 2.26D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 9.53D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 7.05D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.04D-10 3.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 2.59D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 -- -11.17188 -11.17140 -11.16237 -11.16214 -11.15595 Alpha occ. eigenvalues -- -11.15555 -1.09749 -1.01491 -0.97891 -0.84876 Alpha occ. eigenvalues -- -0.79318 -0.71237 -0.67577 -0.63966 -0.59518 Alpha occ. eigenvalues -- -0.56719 -0.56498 -0.51451 -0.50040 -0.48108 Alpha occ. eigenvalues -- -0.47755 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14243 0.17292 0.26624 0.28092 0.31645 Alpha virt. eigenvalues -- 0.32850 0.33400 0.33555 0.35651 0.39613 Alpha virt. eigenvalues -- 0.39624 0.43797 0.44672 0.49572 0.53393 Alpha virt. eigenvalues -- 0.60227 0.66365 0.83943 0.88183 0.92844 Alpha virt. eigenvalues -- 0.97469 1.00371 1.00719 1.02724 1.06610 Alpha virt. eigenvalues -- 1.08580 1.08645 1.10658 1.12707 1.18700 Alpha virt. eigenvalues -- 1.20802 1.30189 1.31988 1.32444 1.33318 Alpha virt. eigenvalues -- 1.37290 1.38083 1.39953 1.42612 1.44076 Alpha virt. eigenvalues -- 1.47232 1.52588 1.57265 1.63102 1.67546 Alpha virt. eigenvalues -- 1.78629 1.88026 1.92914 2.21325 2.29854 Alpha virt. eigenvalues -- 2.77292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307804 0.464780 -0.101904 -0.029663 -0.016147 0.057277 2 C 0.464780 5.237677 0.426775 -0.101930 -0.023487 -0.028610 3 C -0.101904 0.426775 5.237717 0.464753 -0.028677 -0.023482 4 C -0.029663 -0.101930 0.464753 5.307984 0.057260 -0.016167 5 C -0.016147 -0.023487 -0.028677 0.057260 5.343545 0.439364 6 C 0.057277 -0.028610 -0.023482 -0.016167 0.439364 5.343426 7 H 0.391031 -0.046119 0.003348 0.000194 0.000407 -0.005130 8 H 0.400310 -0.053633 0.000360 -0.000042 -0.004671 -0.018154 9 H -0.039001 0.406089 -0.038928 0.002420 -0.000030 0.000679 10 H 0.002419 -0.038926 0.406089 -0.038997 0.000680 -0.000030 11 H 0.000194 0.003349 -0.046110 0.391021 -0.005143 0.000408 12 H -0.000042 0.000357 -0.053639 0.400313 -0.018166 -0.004675 13 H 0.000840 0.000716 -0.003426 -0.010055 0.396602 -0.046126 14 H 0.001091 0.000116 0.000490 -0.010800 0.392409 -0.049521 15 H -0.010774 0.000491 0.000116 0.001090 -0.049535 0.392409 16 H -0.010036 -0.003421 0.000713 0.000840 -0.046124 0.396611 7 8 9 10 11 12 1 C 0.391031 0.400310 -0.039001 0.002419 0.000194 -0.000042 2 C -0.046119 -0.053633 0.406089 -0.038926 0.003349 0.000357 3 C 0.003348 0.000360 -0.038928 0.406089 -0.046110 -0.053639 4 C 0.000194 -0.000042 0.002420 -0.038997 0.391021 0.400313 5 C 0.000407 -0.004671 -0.000030 0.000680 -0.005143 -0.018166 6 C -0.005130 -0.018154 0.000679 -0.000030 0.000408 -0.004675 7 H 0.470357 -0.024176 -0.002547 -0.000044 -0.000001 -0.000035 8 H -0.024176 0.464879 0.001903 0.000042 -0.000035 0.004260 9 H -0.002547 0.001903 0.451191 -0.001635 -0.000044 0.000042 10 H -0.000044 0.000042 -0.001635 0.451181 -0.002547 0.001903 11 H -0.000001 -0.000035 -0.000044 -0.002547 0.470353 -0.024177 12 H -0.000035 0.004260 0.000042 0.001903 -0.024177 0.464889 13 H -0.000011 0.000012 0.000006 0.000067 -0.000222 0.000590 14 H -0.000009 0.000160 0.000001 -0.000007 -0.000034 -0.001614 15 H -0.000034 -0.001611 -0.000006 0.000001 -0.000009 0.000160 16 H -0.000222 0.000588 0.000067 0.000006 -0.000011 0.000012 13 14 15 16 1 C 0.000840 0.001091 -0.010774 -0.010036 2 C 0.000716 0.000116 0.000491 -0.003421 3 C -0.003426 0.000490 0.000116 0.000713 4 C -0.010055 -0.010800 0.001090 0.000840 5 C 0.396602 0.392409 -0.049535 -0.046124 6 C -0.046126 -0.049521 0.392409 0.396611 7 H -0.000011 -0.000009 -0.000034 -0.000222 8 H 0.000012 0.000160 -0.001611 0.000588 9 H 0.000006 0.000001 -0.000006 0.000067 10 H 0.000067 -0.000007 0.000001 0.000006 11 H -0.000222 -0.000034 -0.000009 -0.000011 12 H 0.000590 -0.001614 0.000160 0.000012 13 H 0.461758 -0.024586 0.002165 -0.002517 14 H -0.024586 0.478638 -0.002420 0.002164 15 H 0.002165 -0.002420 0.478671 -0.024587 16 H -0.002517 0.002164 -0.024587 0.461724 Mulliken charges: 1 1 C -0.418181 2 C -0.244225 3 C -0.244197 4 C -0.418222 5 C -0.438287 6 C -0.438278 7 H 0.212988 8 H 0.229808 9 H 0.219794 10 H 0.219797 11 H 0.213008 12 H 0.229822 13 H 0.224187 14 H 0.213923 15 H 0.213871 16 H 0.224192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024615 2 C -0.024431 3 C -0.024400 4 C 0.024608 5 C -0.000178 6 C -0.000215 APT charges: 1 1 C -0.901614 2 C -0.528123 3 C -0.528028 4 C -0.901553 5 C -0.950416 6 C -0.950467 7 H 0.549014 8 H 0.366201 9 H 0.544837 10 H 0.544822 11 H 0.548976 12 H 0.366245 13 H 0.431527 14 H 0.488495 15 H 0.488339 16 H 0.431744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013601 2 C 0.016715 3 C 0.016794 4 C 0.013668 5 C -0.030394 6 C -0.030384 Electronic spatial extent (au): = 597.3053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5727 Y= -0.0004 Z= 0.0642 Tot= 0.5763 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4334 YY= -35.8801 ZZ= -37.4494 XY= 0.0017 XZ= -3.1298 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8458 YY= 2.7075 ZZ= 1.1383 XY= 0.0017 XZ= -3.1298 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5918 YYY= 0.0002 ZZZ= 0.4246 XYY= -1.5846 XXY= -0.0004 XXZ= -2.5001 XZZ= -1.1486 YZZ= 0.0005 YYZ= -1.1590 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2449 YYYY= -301.9053 ZZZZ= -99.5197 XXXY= 0.0087 XXXZ= -20.6113 YYYX= 0.0114 YYYZ= -0.0022 ZZZX= -4.3597 ZZZY= 0.0034 XXYY= -119.2060 XXZZ= -80.2041 YYZZ= -69.6700 XXYZ= -0.0014 YYXZ= -5.4916 ZZXY= -0.0032 N-N= 2.275456496916D+02 E-N=-9.933914035479D+02 KE= 2.311837256428D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.480 -0.004 72.915 -9.105 0.003 42.206 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 -0.000032084 -0.000014029 -0.000009693 2 6 -0.000017903 -0.000009221 -0.000016842 3 6 -0.000020811 0.000023991 -0.000009111 4 6 -0.000023518 -0.000003329 -0.000008103 5 6 -0.000010746 -0.000055933 0.000023734 6 6 0.000027339 0.000048499 0.000015083 7 1 -0.000001001 0.000006861 0.000011541 8 1 0.000006777 -0.000014883 -0.000003503 9 1 -0.000004741 -0.000001956 -0.000000249 10 1 -0.000000624 -0.000002054 -0.000001874 11 1 0.000009221 -0.000001076 0.000009784 12 1 -0.000008038 0.000016726 -0.000004707 13 1 0.000024991 0.000011231 -0.000005216 14 1 0.000012371 -0.000001094 -0.000002995 15 1 -0.000004053 0.000010491 -0.000001459 16 1 0.000042820 -0.000014223 0.000003610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055933 RMS 0.000017694 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 0.2647 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 0.382860 1.407886 0.493409 2 6 0 1.267563 0.691465 -0.288817 3 6 0 1.267164 -0.692147 -0.288689 4 6 0 0.381977 -1.407793 0.493714 5 6 0 -1.540583 -0.695008 -0.220708 6 6 0 -1.540718 0.695546 -0.220292 7 1 0 0.323804 2.475303 0.382741 8 1 0 0.108388 1.048679 1.465576 9 1 0 1.808731 1.205356 -1.061886 10 1 0 1.807953 -1.206509 -1.061696 11 1 0 0.322187 -2.475213 0.383367 12 1 0 0.107949 -1.048169 1.465856 13 1 0 -1.462749 -1.221210 -1.151070 14 1 0 -2.076033 -1.218465 0.550000 15 1 0 -2.075694 1.218417 0.551110 16 1 0 -1.463351 1.222418 -1.150322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381245 0.000000 3 C 2.409110 1.383611 0.000000 4 C 2.815680 2.409046 1.381253 0.000000 5 C 2.937986 3.132512 2.808571 2.171336 0.000000 6 C 2.171854 2.809120 3.132821 2.937788 1.390554 7 H 1.074762 2.126912 3.372460 3.885118 3.727058 8 H 1.072135 2.132882 2.729594 2.655866 2.933105 9 H 2.119686 1.074515 2.119351 3.359177 3.941684 10 H 3.359213 2.119356 1.074506 2.119723 3.490214 11 H 3.885132 3.372449 2.126961 1.074772 2.646498 12 H 2.655831 2.729452 2.132829 1.072138 2.384718 13 H 3.608702 3.443314 2.911363 2.478536 1.071690 14 H 3.598205 3.940949 3.486743 2.465933 1.074572 15 H 2.466519 3.487194 3.940839 3.597280 2.131488 16 H 2.478859 2.912386 3.444369 3.609169 2.132292 6 7 8 9 10 6 C 0.000000 7 H 2.647192 0.000000 8 H 2.384619 1.803938 0.000000 9 H 3.490988 2.429963 3.050210 0.000000 10 H 3.942001 4.224316 3.789658 2.411866 0.000000 11 H 3.726732 4.950516 3.692520 4.224353 2.430086 12 H 2.932872 3.692504 2.096848 3.789527 3.050181 13 H 2.132224 4.382757 3.803644 4.074158 3.271956 14 H 2.131513 4.408073 3.278706 4.854325 4.205123 15 H 1.074548 2.713982 2.373873 4.206029 4.854290 16 H 1.071698 2.667194 3.056709 3.273321 4.075411 11 12 13 14 15 11 H 0.000000 12 H 1.803922 0.000000 13 H 2.667024 3.057015 0.000000 14 H 2.712682 2.374356 1.808249 0.000000 15 H 4.406912 3.277571 3.037252 2.436882 0.000000 16 H 4.383243 3.803805 2.443628 3.037167 1.808273 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): 4.4598030 3.6610033 2.3722912 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 227.8137991249 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= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.052963 0.000012 0.007615 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724044. 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) = -231.604172459 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.12D-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= 2.31D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-05 7.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-07 7.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.13D-10 4.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 3.06D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-14 1.39D-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 -0.011513725 -0.002723291 -0.001925854 2 6 0.001067927 -0.003505860 -0.001808602 3 6 0.001068076 0.003519544 -0.001801417 4 6 -0.011506138 0.002711817 -0.001929265 5 6 0.010428979 -0.005998875 0.003695908 6 6 0.010468557 0.005986910 0.003682203 7 1 -0.000231734 -0.000173427 -0.000019080 8 1 0.000852163 0.000375652 0.000171271 9 1 0.000389214 -0.000022346 0.000329033 10 1 0.000393850 0.000018226 0.000327725 11 1 -0.000220715 0.000179273 -0.000020807 12 1 0.000836087 -0.000374295 0.000169599 13 1 -0.000567841 0.000271865 0.000050264 14 1 -0.000448852 0.000317924 -0.000491659 15 1 -0.000463759 -0.000307168 -0.000488456 16 1 -0.000552088 -0.000275948 0.000059135 ------------------------------------------------------------------- Cartesian Forces: Max 0.011513725 RMS 0.003658224 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 = 0.000010132 at pt 44 Maximum DWI gradient std dev = 0.034486025 at pt 39 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 0.26461 # 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 0.365201 1.403748 0.489824 2 6 0 1.269126 0.686025 -0.291523 3 6 0 1.268735 -0.686688 -0.291380 4 6 0 0.364333 -1.403664 0.490116 5 6 0 -1.524174 -0.703486 -0.214909 6 6 0 -1.524243 0.704014 -0.214499 7 1 0 0.319685 2.472726 0.382587 8 1 0 0.122529 1.053762 1.474789 9 1 0 1.816658 1.205431 -1.056313 10 1 0 1.815939 -1.206589 -1.056066 11 1 0 0.318226 -2.472653 0.383205 12 1 0 0.121894 -1.053270 1.474992 13 1 0 -1.473513 -1.219051 -1.153828 14 1 0 -2.087574 -1.215652 0.544054 15 1 0 -2.087262 1.215683 0.545082 16 1 0 -1.473906 1.220214 -1.153076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393812 0.000000 3 C 2.407608 1.372713 0.000000 4 C 2.807412 2.407574 1.393820 0.000000 5 C 2.916646 3.120759 2.794006 2.133956 0.000000 6 C 2.134408 2.794489 3.121008 2.916421 1.407500 7 H 1.075307 2.132642 3.367019 3.878138 3.720906 8 H 1.073096 2.137703 2.731722 2.658382 2.941876 9 H 2.129929 1.074465 2.113162 3.362747 3.938665 10 H 3.362779 2.113178 1.074465 2.129948 3.480950 11 H 3.878151 3.367004 2.132651 1.075310 2.623381 12 H 2.658325 2.731641 2.137685 1.073096 2.384881 13 H 3.600213 3.448906 2.923551 2.472713 1.072353 14 H 3.588914 3.947404 3.498937 2.459696 1.075062 15 H 2.460283 3.499398 3.947328 3.588080 2.139595 16 H 2.472877 2.924355 3.449764 3.600547 2.140866 6 7 8 9 10 6 C 0.000000 7 H 2.623914 0.000000 8 H 2.384927 1.801453 0.000000 9 H 3.481622 2.432570 3.049517 0.000000 10 H 3.938967 4.224436 3.792368 2.412020 0.000000 11 H 3.720639 4.945378 3.696681 4.224430 2.432604 12 H 2.941461 3.696635 2.107032 3.792289 3.049517 13 H 2.140816 4.382390 3.823958 4.088134 3.290928 14 H 2.139593 4.407391 3.301676 4.864755 4.218753 15 H 1.075062 2.720286 2.402863 4.219616 4.864777 16 H 1.072346 2.672829 3.079284 3.292019 4.089238 11 12 13 14 15 11 H 0.000000 12 H 1.801442 0.000000 13 H 2.672886 3.079530 0.000000 14 H 2.719154 2.403074 1.805515 0.000000 15 H 4.406404 3.300492 3.031652 2.431335 0.000000 16 H 4.382826 3.823879 2.439265 3.031548 1.805538 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): 4.4702695 3.6955112 2.3883123 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 228.0081521484 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= 5.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000172 0.000000 0.000246 Rot= 1.000000 0.000000 0.000066 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=4724044. 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) = -231.607267161 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0025 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.09D-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= 2.33D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 7.15D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-07 6.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 6.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.50D-12 3.85D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.024157600 -0.005634807 -0.004545536 2 6 0.002128705 -0.006902952 -0.003729453 3 6 0.002138398 0.006909264 -0.003724043 4 6 -0.024149455 0.005635524 -0.004564525 5 6 0.022196895 -0.011998875 0.007910221 6 6 0.022227843 0.011988600 0.007903093 7 1 -0.000475431 -0.000346231 -0.000059072 8 1 0.001678601 0.000725807 0.000666708 9 1 0.000926260 -0.000004641 0.000716942 10 1 0.000928412 0.000005097 0.000719308 11 1 -0.000470285 0.000346587 -0.000059009 12 1 0.001671481 -0.000725398 0.000668141 13 1 -0.001199288 0.000394968 -0.000090220 14 1 -0.001126233 0.000507519 -0.000858138 15 1 -0.001121362 -0.000503874 -0.000860408 16 1 -0.001196943 -0.000396587 -0.000094009 ------------------------------------------------------------------- Cartesian Forces: Max 0.024157600 RMS 0.007667964 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 = 0.000003632 at pt 71 Maximum DWI gradient std dev = 0.015302180 at pt 15 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 0.52916 # 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 0.347470 1.399735 0.486272 2 6 0 1.270682 0.680967 -0.294275 3 6 0 1.270297 -0.681626 -0.294129 4 6 0 0.346607 -1.399648 0.486554 5 6 0 -1.507791 -0.712157 -0.209060 6 6 0 -1.507840 0.712678 -0.208656 7 1 0 0.315583 2.470101 0.382067 8 1 0 0.136574 1.059346 1.482975 9 1 0 1.825305 1.205754 -1.050104 10 1 0 1.824602 -1.206910 -1.049844 11 1 0 0.314161 -2.470033 0.382686 12 1 0 0.135894 -1.058859 1.483163 13 1 0 -1.483813 -1.216479 -1.156061 14 1 0 -2.098558 -1.212268 0.537930 15 1 0 -2.098208 1.212331 0.538952 16 1 0 -1.484198 1.217623 -1.155328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406485 0.000000 3 C 2.406803 1.362593 0.000000 4 C 2.799383 2.406775 1.406493 0.000000 5 C 2.895784 3.109335 2.779557 2.096500 0.000000 6 C 2.096938 2.780022 3.109571 2.895550 1.424835 7 H 1.075899 2.137908 3.361860 3.871284 3.714955 8 H 1.074131 2.141959 2.733937 2.661507 2.950447 9 H 2.140579 1.074377 2.107543 3.366895 3.936402 10 H 3.366924 2.107557 1.074376 2.140592 3.472253 11 H 3.871297 3.361846 2.137913 1.075902 2.599961 12 H 2.661436 2.733866 2.141948 1.074136 2.384433 13 H 3.591021 3.454015 2.934981 2.466206 1.073185 14 H 3.578866 3.953313 3.510425 2.452873 1.075691 15 H 2.453413 3.510845 3.953216 3.578030 2.147503 16 H 2.466379 2.935775 3.454859 3.591341 2.149425 6 7 8 9 10 6 C 0.000000 7 H 2.600454 0.000000 8 H 2.384511 1.798408 0.000000 9 H 3.472897 2.434943 3.047907 0.000000 10 H 3.936698 4.224680 3.794803 2.412665 0.000000 11 H 3.714703 4.940134 3.701174 4.224672 2.434965 12 H 2.949993 3.701116 2.118205 3.794736 3.047914 13 H 2.149371 4.381157 3.843116 4.102280 3.310134 14 H 2.147500 4.405929 3.324027 4.874975 4.232286 15 H 1.075688 2.726350 2.430809 4.233095 4.874981 16 H 1.073180 2.677965 3.100418 3.311197 4.103371 11 12 13 14 15 11 H 0.000000 12 H 1.798399 0.000000 13 H 2.678031 3.100613 0.000000 14 H 2.725305 2.431003 1.802091 0.000000 15 H 4.404968 3.322808 3.024841 2.424599 0.000000 16 H 4.381596 3.843007 2.434102 3.024720 1.802115 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): 4.4800774 3.7300622 2.4037884 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 228.2070781509 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= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000108 0.000000 0.000232 Rot= 1.000000 0.000000 0.000074 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=4724100. 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) = -231.612515319 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0028 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=4700417. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 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= 2.31D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-05 6.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-07 6.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.03D-10 6.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.59D-12 4.35D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 -0.036061186 -0.008242521 -0.007068316 2 6 0.002960671 -0.009400295 -0.005589298 3 6 0.002972451 0.009404731 -0.005585647 4 6 -0.036052382 0.008250539 -0.007088427 5 6 0.033174039 -0.017762811 0.011977047 6 6 0.033207638 0.017749737 0.011961303 7 1 -0.000732718 -0.000495607 -0.000130792 8 1 0.002385917 0.001058980 0.001013156 9 1 0.001511896 0.000055164 0.001155881 10 1 0.001514186 -0.000054913 0.001157625 11 1 -0.000727705 0.000495166 -0.000130787 12 1 0.002379710 -0.001059993 0.001011374 13 1 -0.001626863 0.000565008 -0.000160527 14 1 -0.001641944 0.000720129 -0.001180041 15 1 -0.001635839 -0.000714879 -0.001179551 16 1 -0.001627871 -0.000568436 -0.000163001 ------------------------------------------------------------------- Cartesian Forces: Max 0.036061186 RMS 0.011413892 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 = 0.000009359 at pt 18 Maximum DWI gradient std dev = 0.008555628 at pt 24 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 = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 0.79373 # 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 0.329626 1.395716 0.482615 2 6 0 1.272078 0.676452 -0.297033 3 6 0 1.271698 -0.677109 -0.296886 4 6 0 0.328768 -1.395625 0.482887 5 6 0 -1.491301 -0.720828 -0.203081 6 6 0 -1.491336 0.721343 -0.202684 7 1 0 0.311079 2.467327 0.381133 8 1 0 0.150044 1.065122 1.489928 9 1 0 1.834635 1.206406 -1.043177 10 1 0 1.833944 -1.207562 -1.042909 11 1 0 0.309683 -2.467262 0.381751 12 1 0 0.149332 -1.064641 1.490104 13 1 0 -1.492847 -1.213512 -1.157610 14 1 0 -2.108474 -1.208505 0.531827 15 1 0 -2.108088 1.208596 0.532852 16 1 0 -1.493243 1.214637 -1.156892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418946 0.000000 3 C 2.406601 1.353561 0.000000 4 C 2.791342 2.406577 1.418953 0.000000 5 C 2.875016 3.097980 2.764937 2.058775 0.000000 6 C 2.059203 2.765388 3.098209 2.874776 1.442171 7 H 1.076565 2.142582 3.357079 3.864333 3.708667 8 H 1.075278 2.145520 2.736089 2.664836 2.958025 9 H 2.151495 1.074268 2.102731 3.371509 3.934698 10 H 3.371536 2.102744 1.074268 2.151506 3.464026 11 H 3.864346 3.357065 2.142584 1.076567 2.575967 12 H 2.664751 2.736023 2.145511 1.075283 2.382595 13 H 3.580477 3.457942 2.944704 2.458185 1.074181 14 H 3.567734 3.958308 3.520613 2.444904 1.076486 15 H 2.445401 3.520995 3.958194 3.566893 2.155157 16 H 2.458378 2.945504 3.458788 3.580791 2.157727 6 7 8 9 10 6 C 0.000000 7 H 2.576432 0.000000 8 H 2.382698 1.794865 0.000000 9 H 3.464650 2.437171 3.045395 0.000000 10 H 3.934989 4.225141 3.796824 2.413968 0.000000 11 H 3.708427 4.934589 3.705573 4.225131 2.437185 12 H 2.957543 3.705506 2.129763 3.796763 3.045406 13 H 2.157672 4.378407 3.860145 4.115973 3.328773 14 H 2.155152 4.403259 3.344883 4.884726 4.245287 15 H 1.076482 2.731262 2.456774 4.246049 4.884716 16 H 1.074176 2.681479 3.119038 3.329830 4.117063 11 12 13 14 15 11 H 0.000000 12 H 1.794854 0.000000 13 H 2.681536 3.119183 0.000000 14 H 2.730289 2.456966 1.798116 0.000000 15 H 4.402315 3.343633 3.017083 2.417101 0.000000 16 H 4.378852 3.860019 2.428149 3.016936 1.798140 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): 4.4899328 3.7657104 2.4191789 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 228.4321460143 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= 5.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000025 0.000000 0.000225 Rot= 1.000000 0.000000 0.000090 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=4724214. 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) = -231.619613454 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0030 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=4700565. 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= 4.80D-02 9.70D-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= 2.28D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 7.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-07 7.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.45D-10 5.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 4.26D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 -0.045687595 -0.010434062 -0.009383480 2 6 0.003215168 -0.010436729 -0.007005479 3 6 0.003227644 0.010439904 -0.007002998 4 6 -0.045675899 0.010445461 -0.009406370 5 6 0.042205225 -0.022095790 0.015476245 6 6 0.042241595 0.022080578 0.015457055 7 1 -0.001046617 -0.000648568 -0.000267297 8 1 0.002806741 0.001315523 0.001108613 9 1 0.002049028 0.000154522 0.001606019 10 1 0.002051056 -0.000154366 0.001607417 11 1 -0.001041518 0.000648173 -0.000267340 12 1 0.002800345 -0.001316563 0.001106629 13 1 -0.001728031 0.000741592 -0.000113453 14 1 -0.001846568 0.000926560 -0.001400391 15 1 -0.001839473 -0.000920579 -0.001398995 16 1 -0.001731101 -0.000745656 -0.000116176 ------------------------------------------------------------------- Cartesian Forces: Max 0.045687595 RMS 0.014421292 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 = 0.000012301 at pt 28 Maximum DWI gradient std dev = 0.006106773 at pt 24 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 = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 1.05830 # 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 0.311674 1.391624 0.478759 2 6 0 1.273214 0.672565 -0.299753 3 6 0 1.272840 -0.673221 -0.299605 4 6 0 0.310820 -1.391528 0.479022 5 6 0 -1.474619 -0.729344 -0.196929 6 6 0 -1.474640 0.729853 -0.196540 7 1 0 0.305797 2.464316 0.379611 8 1 0 0.162478 1.070906 1.495485 9 1 0 1.844576 1.207449 -1.035449 10 1 0 1.843893 -1.208604 -1.035176 11 1 0 0.304423 -2.464252 0.380230 12 1 0 0.161739 -1.070430 1.495651 13 1 0 -1.500107 -1.210232 -1.158357 14 1 0 -2.116872 -1.204461 0.525958 15 1 0 -2.116452 1.204578 0.526990 16 1 0 -1.500519 1.211340 -1.157652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430974 0.000000 3 C 2.406922 1.345786 0.000000 4 C 2.783152 2.406901 1.430981 0.000000 5 C 2.854103 3.086504 2.749949 2.020691 0.000000 6 C 2.021110 2.750389 3.086727 2.853859 1.459197 7 H 1.077280 2.146580 3.352707 3.857128 3.701587 8 H 1.076500 2.148323 2.738107 2.668105 2.963993 9 H 2.162529 1.074152 2.098873 3.376493 3.933362 10 H 3.376518 2.098884 1.074151 2.162537 3.456135 11 H 3.857142 3.352694 2.146579 1.077283 2.551080 12 H 2.668007 2.738044 2.148316 1.076505 2.378830 13 H 3.568242 3.460265 2.952129 2.448129 1.075289 14 H 3.555239 3.962034 3.529011 2.435342 1.077401 15 H 2.435798 3.529360 3.961904 3.554394 2.162421 16 H 2.448344 2.952942 3.461117 3.568554 2.165621 6 7 8 9 10 6 C 0.000000 7 H 2.551522 0.000000 8 H 2.378954 1.790895 0.000000 9 H 3.456741 2.439252 3.041994 0.000000 10 H 3.933648 4.225837 3.798364 2.416052 0.000000 11 H 3.701356 4.928568 3.709621 4.225826 2.439261 12 H 2.963488 3.709545 2.141337 3.798307 3.042009 13 H 2.165565 4.373664 3.874359 4.128824 3.346268 14 H 2.162415 4.398939 3.363438 4.893707 4.257325 15 H 1.077396 2.734219 2.479793 4.258047 4.893684 16 H 1.075284 2.682518 3.134393 3.347328 4.129918 11 12 13 14 15 11 H 0.000000 12 H 1.790883 0.000000 13 H 2.682563 3.134491 0.000000 14 H 2.733310 2.479987 1.793698 0.000000 15 H 4.398010 3.362160 3.008585 2.409039 0.000000 16 H 4.374115 3.874222 2.421573 3.008410 1.793722 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): 4.5003664 3.8032171 2.4348050 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 228.6997210774 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= 5.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000061 0.000000 0.000221 Rot= 1.000000 0.000000 0.000110 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=4724158. 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) = -231.628086576 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700489. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-02 9.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.75D-05 8.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 7.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.77D-10 4.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.68D-12 3.57D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052454283 -0.012152150 -0.011445413 2 6 0.002825999 -0.010135699 -0.007849668 3 6 0.002838161 0.010138214 -0.007847941 4 6 -0.052438737 0.012164966 -0.011469779 5 6 0.048861946 -0.024553645 0.018215911 6 6 0.048901588 0.024537552 0.018194704 7 1 -0.001422040 -0.000795910 -0.000463420 8 1 0.002887473 0.001461194 0.000977930 9 1 0.002479216 0.000281430 0.002034303 10 1 0.002480936 -0.000281331 0.002035400 11 1 -0.001416844 0.000795599 -0.000463513 12 1 0.002881024 -0.001462092 0.000976015 13 1 -0.001492062 0.000887538 0.000036737 14 1 -0.001721757 0.001086047 -0.001483510 15 1 -0.001714280 -0.001079643 -0.001481637 16 1 -0.001496339 -0.000892072 0.000033881 ------------------------------------------------------------------- Cartesian Forces: Max 0.052454283 RMS 0.016532121 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012061 at pt 19 Maximum DWI gradient std dev = 0.004693320 at pt 24 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 1.32287 # 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 0.293649 1.387424 0.474639 2 6 0 1.274018 0.669323 -0.302401 3 6 0 1.273647 -0.669979 -0.302253 4 6 0 0.292801 -1.387323 0.474895 5 6 0 -1.457703 -0.737571 -0.190585 6 6 0 -1.457710 0.738075 -0.190203 7 1 0 0.299446 2.461025 0.377373 8 1 0 0.173471 1.076542 1.499553 9 1 0 1.855027 1.208920 -1.026847 10 1 0 1.854350 -1.210075 -1.026570 11 1 0 0.298093 -2.460963 0.377991 12 1 0 0.172707 -1.076069 1.499711 13 1 0 -1.505195 -1.206737 -1.158232 14 1 0 -2.123385 -1.200252 0.520529 15 1 0 -2.122934 1.200394 0.521568 16 1 0 -1.505625 1.207828 -1.157539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442423 0.000000 3 C 2.407668 1.339302 0.000000 4 C 2.774747 2.407649 1.442429 0.000000 5 C 2.832906 3.074761 2.734467 1.982247 0.000000 6 C 1.982656 2.734896 3.074977 2.832660 1.475646 7 H 1.078014 2.149902 3.348753 3.849590 3.693395 8 H 1.077747 2.150366 2.739932 2.671104 2.967878 9 H 2.173528 1.074038 2.096020 3.381754 3.932218 10 H 3.381777 2.096030 1.074037 2.173534 3.448453 11 H 3.849603 3.348740 2.149899 1.078017 2.525110 12 H 2.670991 2.739870 2.150361 1.077752 2.372744 13 H 3.554121 3.460646 2.956818 2.435673 1.076435 14 H 3.541218 3.964199 3.535249 2.423846 1.078373 15 H 2.424264 3.535568 3.964055 3.540372 2.169193 16 H 2.435908 2.957645 3.461506 3.554432 2.172987 6 7 8 9 10 6 C 0.000000 7 H 2.525529 0.000000 8 H 2.372886 1.786603 0.000000 9 H 3.449043 2.441195 3.037738 0.000000 10 H 3.932498 4.226791 3.799378 2.418995 0.000000 11 H 3.693174 4.921989 3.713136 4.226778 2.441198 12 H 2.967353 3.713050 2.152611 3.799324 3.037758 13 H 2.172931 4.366611 3.885242 4.140501 3.362125 14 H 2.169187 4.392671 3.379027 4.901657 4.268019 15 H 1.078368 2.734577 2.499054 4.268704 4.901620 16 H 1.076431 2.680437 3.145908 3.363192 4.141599 11 12 13 14 15 11 H 0.000000 12 H 1.786591 0.000000 13 H 2.680468 3.145963 0.000000 14 H 2.733727 2.499251 1.788977 0.000000 15 H 4.391756 3.377723 2.999601 2.400646 0.000000 16 H 4.367068 3.885094 2.414565 2.999398 1.789001 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): 4.5117924 3.8431524 2.4509065 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 229.0226277242 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= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000145 0.000000 0.000223 Rot= 1.000000 0.000000 0.000132 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=4724158. 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) = -231.637447686 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0035 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=4700489. 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= 4.68D-02 8.63D-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= 2.23D-03 1.18D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.05D-10 4.56D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 2.88D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056459767 -0.013372306 -0.013209397 2 6 0.001916956 -0.008959659 -0.008175431 3 6 0.001928284 0.008961996 -0.008174220 4 6 -0.056439891 0.013384920 -0.013233842 5 6 0.053221632 -0.025251801 0.020171245 6 6 0.053264600 0.025235963 0.020149233 7 1 -0.001835277 -0.000923445 -0.000696535 8 1 0.002668841 0.001496805 0.000697440 9 1 0.002779477 0.000418693 0.002420977 10 1 0.002780896 -0.000418602 0.002421807 11 1 -0.001830003 0.000923211 -0.000696673 12 1 0.002662645 -0.001497504 0.000695743 13 1 -0.000994862 0.000981801 0.000245912 14 1 -0.001335694 0.001175152 -0.001430681 15 1 -0.001328269 -0.001168604 -0.001428652 16 1 -0.000999567 -0.000986622 0.000243075 ------------------------------------------------------------------- Cartesian Forces: Max 0.056459767 RMS 0.017801256 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 = 0.000010643 at pt 67 Maximum DWI gradient std dev = 0.003850490 at pt 47 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 1.58742 # 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 0.275609 1.383112 0.470219 2 6 0 1.274435 0.666695 -0.304956 3 6 0 1.274067 -0.667350 -0.304807 4 6 0 0.274768 -1.383008 0.470467 5 6 0 -1.440550 -0.745396 -0.184045 6 6 0 -1.440543 0.745895 -0.183670 7 1 0 0.291833 2.457456 0.374337 8 1 0 0.182708 1.081904 1.502123 9 1 0 1.865871 1.210832 -1.017310 10 1 0 1.865199 -1.211987 -1.017031 11 1 0 0.290500 -2.457395 0.374954 12 1 0 0.181922 -1.081433 1.502273 13 1 0 -1.507847 -1.203124 -1.157224 14 1 0 -2.127756 -1.196011 0.515723 15 1 0 -2.127277 1.196176 0.516769 16 1 0 -1.508295 1.204197 -1.156543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453205 0.000000 3 C 2.408730 1.334045 0.000000 4 C 2.766120 2.408713 1.453209 0.000000 5 C 2.811371 3.062640 2.718422 1.943515 0.000000 6 C 1.943912 2.718839 3.062849 2.811123 1.491291 7 H 1.078736 2.152619 3.345210 3.841704 3.683911 8 H 1.078972 2.151697 2.741523 2.673683 2.969369 9 H 2.184344 1.073932 2.094149 3.387196 3.931104 10 H 3.387218 2.094158 1.073931 2.184347 3.440864 11 H 3.841717 3.345197 2.152613 1.078739 2.497990 12 H 2.673555 2.741462 2.151694 1.078977 2.364107 13 H 3.538065 3.458855 2.958499 2.420631 1.077554 14 H 3.525636 3.964605 3.539089 2.410215 1.079343 15 H 2.410596 3.539382 3.964450 3.524791 2.175417 16 H 2.420884 2.959340 3.459723 3.538376 2.179737 6 7 8 9 10 6 C 0.000000 7 H 2.498387 0.000000 8 H 2.364263 1.782120 0.000000 9 H 3.441438 2.443020 3.032689 0.000000 10 H 3.931376 4.228025 3.799848 2.422819 0.000000 11 H 3.683699 4.914851 3.716014 4.228012 2.443019 12 H 2.968825 3.715919 2.163338 3.799798 3.032714 13 H 2.179682 4.357106 3.892487 4.150751 3.375969 14 H 2.175411 4.384316 3.391183 4.908374 4.277064 15 H 1.079338 2.731887 2.513963 4.277715 4.908325 16 H 1.077550 2.674829 3.153244 3.377044 4.151851 11 12 13 14 15 11 H 0.000000 12 H 1.782107 0.000000 13 H 2.674849 3.153261 0.000000 14 H 2.731092 2.514164 1.784122 0.000000 15 H 4.383416 3.389856 2.990416 2.392188 0.000000 16 H 4.357568 3.892331 2.407321 2.990185 1.784145 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): 4.5244995 3.8859000 2.4676459 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 229.4099489910 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= 5.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000225 0.000000 0.000231 Rot= 1.000000 0.000000 0.000157 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=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.647279733 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0036 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=4700527. 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= 4.63D-02 8.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.21D-03 1.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-05 8.91D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 5.97D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.43D-10 4.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-12 2.57D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058092030 -0.014098978 -0.014634068 2 6 0.000672799 -0.007388551 -0.008101022 3 6 0.000683173 0.007391044 -0.008100208 4 6 -0.058067695 0.014110145 -0.014657323 5 6 0.055574503 -0.024540777 0.021392632 6 6 0.055620524 0.024526097 0.021370913 7 1 -0.002248979 -0.001019374 -0.000939407 8 1 0.002237127 0.001444605 0.000348871 9 1 0.002949494 0.000548913 0.002754957 10 1 0.002950653 -0.000548785 0.002755548 11 1 -0.002243651 0.001019187 -0.000939576 12 1 0.002231494 -0.001445108 0.000347483 13 1 -0.000346714 0.001021643 0.000469102 14 1 -0.000788314 0.001189330 -0.001268117 15 1 -0.000781202 -0.001182865 -0.001266183 16 1 -0.000351184 -0.001026527 0.000466398 ------------------------------------------------------------------- Cartesian Forces: Max 0.058092030 RMS 0.018363608 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 = 0.000008969 at pt 45 Maximum DWI gradient std dev = 0.003243917 at pt 47 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 1.85197 # 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 0.257627 1.378704 0.465482 2 6 0 1.274427 0.664616 -0.307403 3 6 0 1.274063 -0.665270 -0.307254 4 6 0 0.256794 -1.378597 0.465723 5 6 0 -1.423179 -0.752727 -0.177323 6 6 0 -1.423158 0.753221 -0.176954 7 1 0 0.282856 2.453639 0.370462 8 1 0 0.189986 1.086911 1.503259 9 1 0 1.876982 1.213170 -1.006793 10 1 0 1.876314 -1.214324 -1.006512 11 1 0 0.281542 -2.453579 0.371079 12 1 0 0.189181 -1.086442 1.503404 13 1 0 -1.507947 -1.199473 -1.155380 14 1 0 -2.129853 -1.191869 0.511687 15 1 0 -2.129348 1.192057 0.512740 16 1 0 -1.508411 1.200529 -1.154709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463269 0.000000 3 C 2.409999 1.329886 0.000000 4 C 2.757302 2.409984 1.463272 0.000000 5 C 2.789499 3.050060 2.701786 1.904608 0.000000 6 C 1.904991 2.702191 3.050262 2.789251 1.505948 7 H 1.079421 2.154836 3.342062 3.833509 3.673065 8 H 1.080139 2.152404 2.742866 2.675757 2.968320 9 H 2.194836 1.073839 2.093180 3.392723 3.929864 10 H 3.392744 2.093188 1.073838 2.194836 3.433261 11 H 3.833520 3.342050 2.154827 1.079423 2.469761 12 H 2.675615 2.742806 2.152402 1.080143 2.352852 13 H 3.520148 3.454780 2.957071 2.402992 1.078594 14 H 3.508567 3.963151 3.540425 2.394381 1.080263 15 H 2.394727 3.540694 3.962986 3.507726 2.181065 16 H 2.403258 2.957924 3.455654 3.520460 2.185808 6 7 8 9 10 6 C 0.000000 7 H 2.470135 0.000000 8 H 2.353019 1.777582 0.000000 9 H 3.433818 2.444756 3.026922 0.000000 10 H 3.930129 4.229553 3.799781 2.427495 0.000000 11 H 3.672861 4.907218 3.718236 4.229540 2.444750 12 H 2.967760 3.718132 2.173353 3.799734 3.026953 13 H 2.185755 4.345158 3.896010 4.159407 3.387566 14 H 2.181059 4.373881 3.399662 4.913728 4.284250 15 H 1.080258 2.725905 2.524182 4.284869 4.913666 16 H 1.078590 2.665533 3.156303 3.388646 4.160509 11 12 13 14 15 11 H 0.000000 12 H 1.777569 0.000000 13 H 2.665545 3.156287 0.000000 14 H 2.725162 2.524388 1.779308 0.000000 15 H 4.372999 3.398315 2.981305 2.383926 0.000000 16 H 4.345626 3.895846 2.400003 2.981046 1.779331 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): 4.5386699 3.9316862 2.4851219 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 229.8674886794 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= 5.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000298 0.000000 0.000247 Rot= 1.000000 0.000000 0.000182 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=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.657252368 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0037 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=4700527. 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= 4.60D-02 7.59D-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= 2.21D-03 1.07D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-05 8.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 6.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-10 5.11D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.07D-12 2.71D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.50D-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 -0.057784330 -0.014356274 -0.015682569 2 6 -0.000732133 -0.005773162 -0.007742883 3 6 -0.000722560 0.005776005 -0.007742410 4 6 -0.057755656 0.014365094 -0.015703570 5 6 0.056239962 -0.022805065 0.021948920 6 6 0.056288569 0.022792222 0.021928450 7 1 -0.002623792 -0.001076976 -0.001167776 8 1 0.001688220 0.001335023 -0.000002311 9 1 0.003000643 0.000657600 0.003029166 10 1 0.003001599 -0.000657397 0.003029546 11 1 -0.002618429 0.001076794 -0.001167959 12 1 0.001683398 -0.001335371 -0.000003341 13 1 0.000343312 0.001016904 0.000671932 14 1 -0.000177528 0.001138133 -0.001033147 15 1 -0.000170858 -0.001131908 -0.001031485 16 1 0.000339584 -0.001021623 0.000669435 ------------------------------------------------------------------- Cartesian Forces: Max 0.057784330 RMS 0.018356509 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= -0.0034121993 Current lowest Hessian eigenvalue = 0.0001238655 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007408 at pt 67 Maximum DWI gradient std dev = 0.002749658 at pt 47 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 2.11651 # 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 0.239779 1.374230 0.460426 2 6 0 1.273969 0.663005 -0.309733 3 6 0 1.273608 -0.663658 -0.309584 4 6 0 0.238955 -1.374120 0.460661 5 6 0 -1.405623 -0.759489 -0.170441 6 6 0 -1.405587 0.759980 -0.170078 7 1 0 0.272496 2.449625 0.365741 8 1 0 0.195224 1.091532 1.503085 9 1 0 1.888237 1.215896 -0.995259 10 1 0 1.887572 -1.217049 -0.994977 11 1 0 0.271202 -2.449566 0.366358 12 1 0 0.194402 -1.091064 1.503227 13 1 0 -1.505523 -1.195835 -1.152782 14 1 0 -2.129659 -1.187935 0.508517 15 1 0 -2.129129 1.188145 0.509575 16 1 0 -1.505999 1.196874 -1.152120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472595 0.000000 3 C 2.411370 1.326663 0.000000 4 C 2.748350 2.411356 1.472596 0.000000 5 C 2.767327 3.036957 2.684553 1.865664 0.000000 6 C 1.866029 2.684945 3.037152 2.767081 1.519469 7 H 1.080052 2.156670 3.339284 3.825070 3.660873 8 H 1.081222 2.152588 2.743970 2.677312 2.964739 9 H 2.204882 1.073759 2.092998 3.398237 3.928357 10 H 3.398256 2.093005 1.073759 2.204879 3.425545 11 H 3.825082 3.339272 2.156660 1.080054 2.440544 12 H 2.677156 2.743911 2.152589 1.081225 2.339057 13 H 3.500536 3.448419 2.952586 2.382895 1.079523 14 H 3.490162 3.959823 3.539262 2.376402 1.081100 15 H 2.376713 3.539508 3.959648 3.489329 2.186129 16 H 2.383170 2.953448 3.449299 3.500848 2.191147 6 7 8 9 10 6 C 0.000000 7 H 2.440894 0.000000 8 H 2.339230 1.773116 0.000000 9 H 3.426085 2.446432 3.020511 0.000000 10 H 3.928613 4.231374 3.799198 2.432945 0.000000 11 H 3.660679 4.899192 3.719852 4.231360 2.446422 12 H 2.964165 3.719738 2.182596 3.799154 3.020549 13 H 2.191097 4.330894 3.895923 4.166397 3.396829 14 H 2.186125 4.361488 3.404440 4.917645 4.289462 15 H 1.081095 2.716583 2.529627 4.290049 4.917573 16 H 1.079521 2.652609 3.155213 3.397912 4.167498 11 12 13 14 15 11 H 0.000000 12 H 1.773104 0.000000 13 H 2.652618 3.155171 0.000000 14 H 2.715890 2.529840 1.774689 0.000000 15 H 4.360624 3.403077 2.972486 2.376080 0.000000 16 H 4.331367 3.895753 2.392709 2.972201 1.774710 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): 4.5544014 3.9806156 2.5033852 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 230.3983665038 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= 5.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000361 0.000000 0.000269 Rot= 1.000000 0.000000 0.000209 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=4724186. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.667107270 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0037 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=4700527. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 7.14D-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= 2.21D-03 1.11D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-05 8.69D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-07 6.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.35D-10 5.04D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-12 2.76D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-14 1.85D-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 -0.055909113 -0.014176306 -0.016321553 2 6 -0.002157679 -0.004314668 -0.007192406 3 6 -0.002148606 0.004317945 -0.007192231 4 6 -0.055876411 0.014182158 -0.016339467 5 6 0.055484247 -0.020378510 0.021902377 6 6 0.055534858 0.020368004 0.021883926 7 1 -0.002925225 -0.001094239 -0.001363446 8 1 0.001108131 0.001198058 -0.000312344 9 1 0.002949138 0.000734510 0.003237915 10 1 0.002949964 -0.000734200 0.003238110 11 1 -0.002919854 0.001094016 -0.001363624 12 1 0.001104281 -0.001198316 -0.000312998 13 1 0.000985275 0.000983371 0.000832690 14 1 0.000416095 0.001039390 -0.000764337 15 1 0.000422277 -0.001033492 -0.000763057 16 1 0.000982624 -0.000987721 0.000830445 ------------------------------------------------------------------- Cartesian Forces: Max 0.055909113 RMS 0.017889670 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 = 0.000006221 at pt 67 Maximum DWI gradient std dev = 0.002362860 at pt 47 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 = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 2.38105 # 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 0.222139 1.369723 0.455064 2 6 0 1.273042 0.661778 -0.311940 3 6 0 1.272683 -0.662430 -0.311791 4 6 0 0.221327 -1.369613 0.455294 5 6 0 -1.387915 -0.765626 -0.163428 6 6 0 -1.387862 0.766114 -0.163070 7 1 0 0.260799 2.445474 0.360183 8 1 0 0.198454 1.095790 1.501762 9 1 0 1.899530 1.218953 -0.982672 10 1 0 1.898868 -1.220106 -0.982389 11 1 0 0.259526 -2.445416 0.360799 12 1 0 0.197620 -1.095323 1.501901 13 1 0 -1.500725 -1.192213 -1.149532 14 1 0 -2.127255 -1.184281 0.506252 15 1 0 -2.126701 1.184513 0.507314 16 1 0 -1.501209 1.193237 -1.148879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481175 0.000000 3 C 2.412749 1.324208 0.000000 4 C 2.739336 2.412737 1.481174 0.000000 5 C 2.744908 3.023281 2.666729 1.826822 0.000000 6 C 1.827167 2.667106 3.023467 2.744666 1.531739 7 H 1.080618 2.158230 3.336844 3.816476 3.647408 8 H 1.082209 2.152352 2.744864 2.678400 2.958766 9 H 2.214375 1.073691 2.093471 3.403643 3.926450 10 H 3.403661 2.093477 1.073690 2.214369 3.417629 11 H 3.816487 3.336832 2.158218 1.080621 2.410512 12 H 2.678231 2.744806 2.152356 1.082212 2.322917 13 H 3.479441 3.439859 2.945212 2.360593 1.080326 14 H 3.470621 3.954667 3.535690 2.356434 1.081835 15 H 2.356710 3.535913 3.954484 3.469798 2.190602 16 H 2.360870 2.946079 3.440740 3.479756 2.195699 6 7 8 9 10 6 C 0.000000 7 H 2.410836 0.000000 8 H 2.323091 1.768823 0.000000 9 H 3.418151 2.448071 3.013510 0.000000 10 H 3.926696 4.233467 3.798129 2.439059 0.000000 11 H 3.647225 4.890890 3.720976 4.233454 2.448057 12 H 2.958180 3.720854 2.191113 3.798088 3.013555 13 H 2.195652 4.314508 3.892497 4.171726 3.403814 14 H 2.190601 4.347327 3.405684 4.920104 4.292668 15 H 1.081830 2.704039 2.530444 4.293225 4.920021 16 H 1.080324 2.636293 3.150278 3.404895 4.172824 11 12 13 14 15 11 H 0.000000 12 H 1.768812 0.000000 13 H 2.636304 3.150216 0.000000 14 H 2.703394 2.530666 1.770374 0.000000 15 H 4.346484 3.404310 2.964087 2.368793 0.000000 16 H 4.314987 3.892321 2.385450 2.963778 1.770393 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): 4.5717285 4.0327141 2.5224545 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 231.0037169709 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= 5.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000414 0.000000 0.000297 Rot= 1.000000 0.000000 0.000235 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=4724296. 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) = -231.676634542 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0037 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=4700667. 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= 4.56D-02 6.74D-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= 2.22D-03 1.16D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.06D-05 9.41D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-07 7.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-10 4.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.56D-12 3.09D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.49D-14 2.25D-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 -0.052745641 -0.013588375 -0.016519935 2 6 -0.003498182 -0.003097877 -0.006513752 3 6 -0.003489251 0.003101591 -0.006513816 4 6 -0.052709409 0.013590857 -0.016534174 5 6 0.053493431 -0.017521038 0.021300146 6 6 0.053545359 0.017513235 0.021284274 7 1 -0.003126666 -0.001072217 -0.001514602 8 1 0.000564643 0.001058688 -0.000556610 9 1 0.002812074 0.000773599 0.003375831 10 1 0.002812846 -0.000773159 0.003375871 11 1 -0.003121323 0.001071907 -0.001514762 12 1 0.000561830 -0.001058929 -0.000556894 13 1 0.001514558 0.000937209 0.000940172 14 1 0.000933440 0.000913813 -0.000495396 15 1 0.000939134 -0.000908273 -0.000494553 16 1 0.001513159 -0.000941032 0.000938201 ------------------------------------------------------------------- Cartesian Forces: Max 0.053545359 RMS 0.017038749 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 = 0.000005439 at pt 33 Maximum DWI gradient std dev = 0.002084629 at pt 47 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 2.64560 # 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 0.204775 1.365228 0.449414 2 6 0 1.271626 0.660858 -0.314023 3 6 0 1.271271 -0.661508 -0.313873 4 6 0 0.203975 -1.365117 0.449639 5 6 0 -1.370082 -0.771089 -0.156313 6 6 0 -1.370011 0.771575 -0.155961 7 1 0 0.247853 2.441246 0.353794 8 1 0 0.199810 1.099764 1.499463 9 1 0 1.910780 1.222279 -0.968982 10 1 0 1.910121 -1.223429 -0.968699 11 1 0 0.246601 -2.441189 0.354409 12 1 0 0.198966 -1.099298 1.499601 13 1 0 -1.493786 -1.188566 -1.145742 14 1 0 -2.122790 -1.180933 0.504881 15 1 0 -2.122214 1.181186 0.505945 16 1 0 -1.494273 1.189576 -1.145096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489008 0.000000 3 C 2.414059 1.322366 0.000000 4 C 2.730345 2.414049 1.489005 0.000000 5 C 2.722302 3.008981 2.648316 1.788213 0.000000 6 C 1.788533 2.648677 3.009158 2.722065 1.542664 7 H 1.081117 2.159600 3.334703 3.807822 3.632770 8 H 1.083097 2.151780 2.745596 2.679138 2.950635 9 H 2.223226 1.073631 2.094468 3.408854 3.924029 10 H 3.408871 2.094473 1.073630 2.223217 3.409445 11 H 3.807833 3.334693 2.159587 1.081119 2.379861 12 H 2.678958 2.745538 2.151787 1.083099 2.304709 13 H 3.457093 3.429232 2.935189 2.336408 1.080999 14 H 3.450155 3.947766 3.529845 2.334698 1.082460 15 H 2.334940 3.530048 3.947577 3.449346 2.194463 16 H 2.336681 2.936056 3.430113 3.457410 2.199391 6 7 8 9 10 6 C 0.000000 7 H 2.380154 0.000000 8 H 2.304880 1.764777 0.000000 9 H 3.409945 2.449683 3.005936 0.000000 10 H 3.924265 4.235796 3.796606 2.445709 0.000000 11 H 3.632598 4.882435 3.721785 4.235783 2.449664 12 H 2.950040 3.721654 2.199062 3.796568 3.005988 13 H 2.199350 4.296213 3.886107 4.175463 3.408687 14 H 2.194464 4.331622 3.403709 4.921117 4.293905 15 H 1.082456 2.688516 2.526955 4.294431 4.921024 16 H 1.080997 2.616936 3.141922 3.409761 4.176555 11 12 13 14 15 11 H 0.000000 12 H 1.764768 0.000000 13 H 2.616957 3.141849 0.000000 14 H 2.687918 2.527189 1.766426 0.000000 15 H 4.330803 3.402328 2.956132 2.362119 0.000000 16 H 4.296698 3.885926 2.378142 2.955802 1.766442 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): 4.5906423 4.0879746 2.5423321 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 231.6834537052 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= 5.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000457 0.000000 0.000329 Rot= 1.000000 0.000000 0.000261 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=4724326. 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) = -231.685650558 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0036 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=4700709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 6.76D-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= 2.23D-03 1.20D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.12D-05 9.84D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 8.98D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.82D-10 4.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-12 3.62D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.63D-14 2.48D-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 -0.048479966 -0.012611350 -0.016247740 2 6 -0.004673896 -0.002134651 -0.005748636 3 6 -0.004664755 0.002138753 -0.005748849 4 6 -0.048440933 0.012610244 -0.016257971 5 6 0.050371603 -0.014421855 0.020172810 6 6 0.050424006 0.014417014 0.020159847 7 1 -0.003209600 -0.001013205 -0.001614710 8 1 0.000105678 0.000935191 -0.000724407 9 1 0.002605162 0.000772096 0.003437161 10 1 0.002605956 -0.000771513 0.003437074 11 1 -0.003204341 0.001012766 -0.001614847 12 1 0.000103881 -0.000935486 -0.000724338 13 1 0.001891017 0.000891071 0.000990250 14 1 0.001335039 0.000780806 -0.000252299 15 1 0.001340255 -0.000775615 -0.000251908 16 1 0.001890895 -0.000894263 0.000988562 ------------------------------------------------------------------- Cartesian Forces: Max 0.050424006 RMS 0.015848103 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 = 0.000005104 at pt 29 Maximum DWI gradient std dev = 0.001924278 at pt 71 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 2.91015 # 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 0.187748 1.360794 0.443493 2 6 0 1.269695 0.660176 -0.315978 3 6 0 1.269343 -0.660825 -0.315829 4 6 0 0.186963 -1.360684 0.443716 5 6 0 -1.352144 -0.775834 -0.149125 6 6 0 -1.352054 0.776318 -0.148777 7 1 0 0.233760 2.437003 0.346555 8 1 0 0.199494 1.103589 1.496358 9 1 0 1.921944 1.225804 -0.954101 10 1 0 1.921289 -1.226952 -0.953819 11 1 0 0.232531 -2.436949 0.347170 12 1 0 0.198644 -1.103125 1.496496 13 1 0 -1.484982 -1.184800 -1.141517 14 1 0 -2.116453 -1.177867 0.504352 15 1 0 -2.115855 1.178143 0.505417 16 1 0 -1.485467 1.185797 -1.140879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496086 0.000000 3 C 2.415236 1.321002 0.000000 4 C 2.721478 2.415227 1.496081 0.000000 5 C 2.699563 2.993996 2.629300 1.749961 0.000000 6 C 1.750253 2.629642 2.994163 2.699333 1.552152 7 H 1.081545 2.160839 3.332826 3.799218 3.617058 8 H 1.083889 2.150932 2.746226 2.679711 2.940650 9 H 2.231352 1.073575 2.095865 3.413792 3.920994 10 H 3.413806 2.095869 1.073575 2.231339 3.400942 11 H 3.799228 3.332816 2.160824 1.081547 2.348789 12 H 2.679520 2.746169 2.150941 1.083890 2.284761 13 H 3.433705 3.416680 2.922776 2.310693 1.081546 14 H 3.428971 3.939207 3.521881 2.311456 1.082973 15 H 2.311662 3.522063 3.939012 3.428180 2.197658 16 H 2.310954 2.923638 3.417558 3.434026 2.202123 6 7 8 9 10 6 C 0.000000 7 H 2.349049 0.000000 8 H 2.284923 1.761026 0.000000 9 H 3.401419 2.451260 2.997753 0.000000 10 H 3.921219 4.238312 3.794650 2.452756 0.000000 11 H 3.616899 4.873952 3.722517 4.238299 2.451238 12 H 2.940050 3.722379 2.206714 3.794615 2.997813 13 H 2.202087 4.276200 3.877185 4.177713 3.411699 14 H 2.197663 4.314590 3.398930 4.920709 4.293255 15 H 1.082970 2.670329 2.519595 4.293750 4.920608 16 H 1.081545 2.594941 3.130634 3.412762 4.178796 11 12 13 14 15 11 H 0.000000 12 H 1.761018 0.000000 13 H 2.594979 3.130556 0.000000 14 H 2.669779 2.519843 1.762864 0.000000 15 H 4.313797 3.397547 2.948540 2.356010 0.000000 16 H 4.276692 3.877002 2.370597 2.948192 1.762878 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): 4.6111052 4.1464041 2.5630179 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 232.4370331399 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= 5.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000492 0.000000 0.000365 Rot= 1.000000 0.000000 0.000287 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=4724326. 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) = -231.693981030 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0035 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=4700709. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 6.90D-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= 2.25D-03 1.23D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.06D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.80D-10 4.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.99D-12 3.93D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.77D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 -0.043217964 -0.011249786 -0.015475275 2 6 -0.005619494 -0.001399373 -0.004921934 3 6 -0.005609838 0.001403759 -0.004922174 4 6 -0.043177187 0.011245055 -0.015481433 5 6 0.046149253 -0.011213618 0.018535676 6 6 0.046201022 0.011211878 0.018525706 7 1 -0.003162063 -0.000919369 -0.001660804 8 1 -0.000238641 0.000839282 -0.000813601 9 1 0.002341422 0.000729145 0.003414857 10 1 0.002342308 -0.000728405 0.003414682 11 1 -0.003156972 0.000918771 -0.001660922 12 1 -0.000239516 -0.000839699 -0.000813212 13 1 0.002094370 0.000851904 0.000982794 14 1 0.001596567 0.000655745 -0.000052847 15 1 0.001601307 -0.000650875 -0.000052894 16 1 0.002095427 -0.000854416 0.000981380 ------------------------------------------------------------------- Cartesian Forces: Max 0.046201022 RMS 0.014336491 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 = 0.000005069 at pt 29 Maximum DWI gradient std dev = 0.001901298 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 3.17471 # 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 0.171126 1.356490 0.437320 2 6 0 1.267205 0.659679 -0.317804 3 6 0 1.266858 -0.660326 -0.317655 4 6 0 0.170359 -1.356382 0.437541 5 6 0 -1.334114 -0.779798 -0.141887 6 6 0 -1.334003 0.780282 -0.141543 7 1 0 0.218616 2.432814 0.338388 8 1 0 0.197762 1.107477 1.492604 9 1 0 1.933024 1.229455 -0.937875 10 1 0 1.932373 -1.230599 -0.937594 11 1 0 0.217412 -2.432763 0.339002 12 1 0 0.196910 -1.107015 1.492744 13 1 0 -1.474596 -1.180767 -1.136956 14 1 0 -2.108443 -1.175008 0.504590 15 1 0 -2.107822 1.175307 0.505654 16 1 0 -1.475074 1.181754 -1.136325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502381 0.000000 3 C 2.416228 1.320005 0.000000 4 C 2.712872 2.416221 1.502373 0.000000 5 C 2.676743 2.978239 2.609640 1.712199 0.000000 6 C 1.712457 2.609961 2.978396 2.676523 1.560080 7 H 1.081905 2.161975 3.331174 3.790801 3.600349 8 H 1.084592 2.149839 2.746839 2.680393 2.929166 9 H 2.238657 1.073521 2.097552 3.418379 3.917255 10 H 3.418393 2.097555 1.073521 2.238641 3.392096 11 H 3.790811 3.331165 2.161960 1.081906 2.317495 12 H 2.680194 2.746784 2.149852 1.084593 2.263433 13 H 3.409460 3.402312 2.908209 2.283803 1.081977 14 H 3.407263 3.929047 3.511928 2.286991 1.083379 15 H 2.287160 3.512088 3.928848 3.406493 2.200084 16 H 2.284045 2.909061 3.403185 3.409785 2.203738 6 7 8 9 10 6 C 0.000000 7 H 2.317719 0.000000 8 H 2.263580 1.757603 0.000000 9 H 3.392546 2.452777 2.988853 0.000000 10 H 3.917468 4.240954 3.792273 2.460054 0.000000 11 H 3.600205 4.865578 3.723504 4.240942 2.452751 12 H 2.928563 3.723359 2.214492 3.792241 2.988921 13 H 2.203708 4.254595 3.866190 4.178598 3.413161 14 H 2.200093 4.296418 3.391827 4.918903 4.290825 15 H 1.083376 2.649833 2.508862 4.291287 4.918793 16 H 1.081976 2.570702 3.116915 3.414204 4.179670 11 12 13 14 15 11 H 0.000000 12 H 1.757598 0.000000 13 H 2.570765 3.116841 0.000000 14 H 2.649333 2.509128 1.759679 0.000000 15 H 4.295656 3.390447 2.941127 2.350316 0.000000 16 H 4.255095 3.866005 2.362522 2.940763 1.759689 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): 4.6330564 4.2080693 2.5845198 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 233.2640949690 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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000521 0.000000 0.000403 Rot= 1.000000 0.000000 0.000314 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724296. 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) = -231.701449252 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0033 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700667. 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= 4.53D-02 6.91D-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= 2.27D-03 1.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 1.14D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.62D-10 5.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 4.09D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 2.29D-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 -0.037005737 -0.009493997 -0.014172670 2 6 -0.006270735 -0.000852573 -0.004046188 3 6 -0.006260353 0.000857109 -0.004046288 4 6 -0.036964777 0.009485844 -0.014175005 5 6 0.040795920 -0.007993326 0.016391845 6 6 0.040845498 0.007994675 0.016384661 7 1 -0.002976062 -0.000791962 -0.001651595 8 1 -0.000452182 0.000777290 -0.000826592 9 1 0.002030389 0.000644347 0.003298895 10 1 0.002031434 -0.000643452 0.003298671 11 1 -0.002971262 0.000791191 -0.001651713 12 1 -0.000452287 -0.000777883 -0.000825929 13 1 0.002118218 0.000819883 0.000919641 14 1 0.001703728 0.000548539 0.000092121 15 1 0.001707964 -0.000543969 0.000091671 16 1 0.002120244 -0.000821716 0.000918476 ------------------------------------------------------------------- Cartesian Forces: Max 0.040845498 RMS 0.012503953 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 = 0.000005256 at pt 19 Maximum DWI gradient std dev = 0.002061241 at pt 36 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 = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 3.43927 # 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 0.155001 1.352423 0.430900 2 6 0 1.264076 0.659322 -0.319490 3 6 0 1.263734 -0.659967 -0.319341 4 6 0 0.154253 -1.352320 0.431121 5 6 0 -1.316002 -0.782881 -0.134621 6 6 0 -1.315868 0.783367 -0.134279 7 1 0 0.202487 2.428772 0.329101 8 1 0 0.194918 1.111755 1.488342 9 1 0 1.944082 1.233148 -0.920029 10 1 0 1.943437 -1.234287 -0.919749 11 1 0 0.201309 -2.428726 0.329714 12 1 0 0.194067 -1.111298 1.488486 13 1 0 -1.462887 -1.176255 -1.132147 14 1 0 -2.098951 -1.172225 0.505504 15 1 0 -2.098307 1.172549 0.506564 16 1 0 -1.463351 1.177233 -1.131522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507820 0.000000 3 C 2.416995 1.319290 0.000000 4 C 2.704742 2.416988 1.507811 0.000000 5 C 2.653900 2.961576 2.589260 1.675104 0.000000 6 C 1.675323 2.589556 2.961723 2.653694 1.566248 7 H 1.082195 2.163006 3.329719 3.782775 3.582675 8 H 1.085218 2.148500 2.747560 2.681611 2.916596 9 H 2.245005 1.073466 2.099425 3.422534 3.912721 10 H 3.422546 2.099428 1.073466 2.244986 3.382919 11 H 3.782786 3.329712 2.162990 1.082196 2.286186 12 H 2.681405 2.747507 2.148517 1.085218 2.241125 13 H 3.384507 3.386161 2.891655 2.256091 1.082302 14 H 3.385220 3.917287 3.500061 2.261613 1.083678 15 H 2.261742 3.500199 3.917085 3.384477 2.201551 16 H 2.256306 2.892488 3.387024 3.384839 2.203990 6 7 8 9 10 6 C 0.000000 7 H 2.286368 0.000000 8 H 2.241252 1.754546 0.000000 9 H 3.383338 2.454179 2.979020 0.000000 10 H 3.912922 4.243646 3.789477 2.467436 0.000000 11 H 3.582549 4.857498 3.725247 4.243635 2.454150 12 H 2.915994 3.725096 2.223053 3.789449 2.979097 13 H 2.203967 4.231422 3.853604 4.178235 3.413433 14 H 2.201564 4.277256 3.382953 4.915697 4.286735 15 H 1.083676 2.627402 2.495288 4.287161 4.915580 16 H 1.082301 2.544560 3.101262 3.414448 4.179292 11 12 13 14 15 11 H 0.000000 12 H 1.754543 0.000000 13 H 2.544655 3.101199 0.000000 14 H 2.626955 2.495575 1.756843 0.000000 15 H 4.276528 3.381583 2.933601 2.344775 0.000000 16 H 4.231931 3.853420 2.353488 2.933223 1.756849 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): 4.6563958 4.2731483 2.6068564 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 234.1648593229 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= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000550 0.000000 0.000443 Rot= 1.000000 0.000000 0.000343 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. 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) = -231.707869686 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0030 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=4700815. 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= 4.53D-02 6.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.28D-03 1.28D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 1.26D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 1.12D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.34D-10 5.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-12 3.69D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029859582 -0.007325078 -0.012312416 2 6 -0.006547534 -0.000453728 -0.003124505 3 6 -0.006536362 0.000458223 -0.003124266 4 6 -0.029820734 0.007314051 -0.012311569 5 6 0.034238169 -0.004852314 0.013738700 6 6 0.034283304 0.004856484 0.013733748 7 1 -0.002644862 -0.000631504 -0.001585547 8 1 -0.000529103 0.000751328 -0.000767776 9 1 0.001677390 0.000516336 0.003073590 10 1 0.001678641 -0.000515295 0.003073368 11 1 -0.002640531 0.000630573 -0.001585706 12 1 -0.000528641 -0.000752142 -0.000766909 13 1 0.001964202 0.000787591 0.000803559 14 1 0.001647550 0.000462835 0.000176966 15 1 0.001651208 -0.000458572 0.000176166 16 1 0.001966885 -0.000788789 0.000802597 ------------------------------------------------------------------- Cartesian Forces: Max 0.034283304 RMS 0.010340782 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 = 0.000005594 at pt 19 Maximum DWI gradient std dev = 0.002508983 at pt 72 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 = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 3.70382 # 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 0.139532 1.348796 0.424219 2 6 0 1.260161 0.659074 -0.321007 3 6 0 1.259826 -0.659716 -0.320857 4 6 0 0.138806 -1.348700 0.424441 5 6 0 -1.297834 -0.784894 -0.127342 6 6 0 -1.297674 0.785384 -0.127002 7 1 0 0.185396 2.425035 0.318261 8 1 0 0.191332 1.117010 1.483702 9 1 0 1.955273 1.236756 -0.900072 10 1 0 1.954638 -1.237887 -0.899793 11 1 0 0.184247 -2.424996 0.318873 12 1 0 0.190486 -1.116560 1.483852 13 1 0 -1.450083 -1.170940 -1.127171 14 1 0 -2.088163 -1.169308 0.506995 15 1 0 -2.087495 1.169661 0.508048 16 1 0 -1.450527 1.171912 -1.126552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512246 0.000000 3 C 2.417502 1.318790 0.000000 4 C 2.697497 2.417496 1.512235 0.000000 5 C 2.631135 2.943788 2.568022 1.638986 0.000000 6 C 1.639158 2.568290 2.943926 2.630946 1.570278 7 H 1.082414 2.163886 3.328447 3.775516 3.564012 8 H 1.085777 2.146875 2.748612 2.684124 2.903501 9 H 2.250160 1.073413 2.101367 3.426146 3.907287 10 H 3.426157 2.101370 1.073412 2.250139 3.373494 11 H 3.775527 3.328442 2.163871 1.082415 2.255128 12 H 2.683914 2.748562 2.146897 1.085777 2.218342 13 H 3.358981 3.368127 2.873169 2.227929 1.082529 14 H 3.363082 3.903824 3.486266 2.235707 1.083872 15 H 2.235792 3.486378 3.903621 3.362372 2.201720 16 H 2.228108 2.873976 3.368979 3.359323 2.202460 6 7 8 9 10 6 C 0.000000 7 H 2.255264 0.000000 8 H 2.218442 1.751918 0.000000 9 H 3.373877 2.455363 2.967862 0.000000 10 H 3.907476 4.246278 3.786270 2.474643 0.000000 11 H 3.563907 4.850031 3.728631 4.246268 2.455333 12 H 2.902905 3.728474 2.233570 3.786247 2.967949 13 H 2.202446 4.206555 3.840002 4.176725 3.412962 14 H 2.201737 4.257229 3.373026 4.911045 4.281121 15 H 1.083871 2.603463 2.479460 4.281505 4.910921 16 H 1.082529 2.516754 3.084176 3.413939 4.177763 11 12 13 14 15 11 H 0.000000 12 H 1.751919 0.000000 13 H 2.516890 3.084131 0.000000 14 H 2.603073 2.479772 1.754323 0.000000 15 H 4.256543 3.371675 2.925517 2.338969 0.000000 16 H 4.207077 3.839823 2.342853 2.925128 1.754324 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): 4.6809013 4.3419918 2.6300342 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 235.1397372210 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= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000585 0.000000 0.000483 Rot= 1.000000 0.000000 0.000377 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724410. 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) = -231.713048042 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0027 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=4700815. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 4.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-05 1.34D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.01D-10 5.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.95D-12 3.63D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-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 -0.021824146 -0.004731579 -0.009880077 2 6 -0.006326367 -0.000166935 -0.002152378 3 6 -0.006314619 0.000171127 -0.002151565 4 6 -0.021790717 0.004718796 -0.009877210 5 6 0.026394595 -0.001930095 0.010584216 6 6 0.026432070 0.001936407 0.010580519 7 1 -0.002160599 -0.000439208 -0.001458575 8 1 -0.000471724 0.000759634 -0.000643350 9 1 0.001282146 0.000341550 0.002712600 10 1 0.001283620 -0.000340398 0.002712446 11 1 -0.002156996 0.000438175 -0.001458846 12 1 -0.000470947 -0.000760698 -0.000642383 13 1 0.001637423 0.000738057 0.000638585 14 1 0.001421487 0.000394779 0.000199675 15 1 0.001424421 -0.000390901 0.000198593 16 1 0.001640351 -0.000738710 0.000637751 ------------------------------------------------------------------- Cartesian Forces: Max 0.026432070 RMS 0.007843912 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 = 0.000005955 at pt 19 Maximum DWI gradient std dev = 0.003532213 at pt 72 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 = 0.26451 NET REACTION COORDINATE UP TO THIS POINT = 3.96832 # 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 0.125063 1.346082 0.417209 2 6 0 1.255183 0.658908 -0.322254 3 6 0 1.254857 -0.659546 -0.322104 4 6 0 0.124361 -1.345997 0.417433 5 6 0 -1.279712 -0.785469 -0.120064 6 6 0 -1.279527 0.785964 -0.119727 7 1 0 0.167355 2.421964 0.304830 8 1 0 0.187573 1.124521 1.478822 9 1 0 1.966937 1.239997 -0.877108 10 1 0 1.966317 -1.241117 -0.876830 11 1 0 0.166236 -2.421936 0.305438 12 1 0 0.186734 -1.124082 1.478980 13 1 0 -1.436428 -1.164300 -1.122109 14 1 0 -2.076310 -1.165908 0.508950 15 1 0 -2.075617 1.166296 0.509992 16 1 0 -1.436844 1.165269 -1.121498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515317 0.000000 3 C 2.417760 1.318454 0.000000 4 C 2.692078 2.417755 1.515306 0.000000 5 C 2.608747 2.924517 2.545726 1.604530 0.000000 6 C 1.604650 2.545961 2.924647 2.608582 1.571433 7 H 1.082562 2.164480 3.327374 3.769888 3.544315 8 H 1.086287 2.144869 2.750513 2.689609 2.890920 9 H 2.253666 1.073369 2.103176 3.429036 3.900815 10 H 3.429045 2.103178 1.073369 2.253646 3.364077 11 H 3.769900 3.327371 2.164468 1.082562 2.224824 12 H 2.689399 2.750469 2.144897 1.086287 2.195920 13 H 3.333132 3.347929 2.852683 2.199833 1.082667 14 H 3.341340 3.888406 3.470407 2.209922 1.083955 15 H 2.209960 3.470491 3.888206 3.340671 2.199960 16 H 2.199969 2.853455 3.348767 3.333486 2.198395 6 7 8 9 10 6 C 0.000000 7 H 2.224907 0.000000 8 H 2.195987 1.749864 0.000000 9 H 3.364416 2.456119 2.954637 0.000000 10 H 3.900995 4.248618 3.782759 2.481114 0.000000 11 H 3.544237 4.843900 3.735591 4.248610 2.456091 12 H 2.890339 3.735431 2.248603 3.782743 2.954734 13 H 2.198390 4.179661 3.826345 4.174154 3.412438 14 H 2.199978 4.236570 3.363314 4.904832 4.274210 15 H 1.083955 2.578705 2.462195 4.274543 4.904706 16 H 1.082666 2.487398 3.066277 3.413361 4.175172 11 12 13 14 15 11 H 0.000000 12 H 1.749870 0.000000 13 H 2.487583 3.066258 0.000000 14 H 2.578378 2.462534 1.752085 0.000000 15 H 4.235936 3.361994 2.916161 2.332205 0.000000 16 H 4.180198 3.826176 2.329569 2.915762 1.752082 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): 4.7058605 4.4151512 2.6538940 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 236.1849539711 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= 5.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000638 0.000000 0.000517 Rot= 1.000000 0.000000 0.000422 0.000000 Ang= 0.05 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=4724480. 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) = -231.716795171 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0023 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700910. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.69D-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= 2.32D-03 1.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-05 1.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.53D-07 1.12D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.69D-10 5.07D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-12 3.42D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.74D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013122502 -0.001763649 -0.006912828 2 6 -0.005383669 0.000037758 -0.001122196 3 6 -0.005372135 -0.000034275 -0.001120581 4 6 -0.013098865 0.001751128 -0.006909759 5 6 0.017277321 0.000462608 0.006995489 6 6 0.017302915 -0.000455458 0.006991653 7 1 -0.001515300 -0.000222716 -0.001259881 8 1 -0.000294492 0.000793258 -0.000465937 9 1 0.000835269 0.000114397 0.002169997 10 1 0.000836894 -0.000113213 0.002170000 11 1 -0.001512794 0.000221717 -0.001260379 12 1 -0.000293703 -0.000794572 -0.000465037 13 1 0.001145117 0.000639246 0.000432976 14 1 0.001023109 0.000328856 0.000162793 15 1 0.001025074 -0.000325576 0.000161516 16 1 0.001147761 -0.000639509 0.000432173 ------------------------------------------------------------------- Cartesian Forces: Max 0.017302915 RMS 0.005059524 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 = 0.000006009 at pt 28 Maximum DWI gradient std dev = 0.006091798 at pt 73 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 = 0.26433 NET REACTION COORDINATE UP TO THIS POINT = 4.23266 # 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 0.112566 1.345775 0.409604 2 6 0 1.248664 0.658795 -0.322814 3 6 0 1.248353 -0.659430 -0.322661 4 6 0 0.111889 -1.345706 0.409832 5 6 0 -1.262213 -0.783908 -0.112805 6 6 0 -1.262001 0.784413 -0.112475 7 1 0 0.148736 2.420714 0.285701 8 1 0 0.184888 1.138129 1.473911 9 1 0 1.979787 1.241945 -0.849606 10 1 0 1.979193 -1.243049 -0.849324 11 1 0 0.147646 -2.420701 0.286298 12 1 0 0.184060 -1.137714 1.474082 13 1 0 -1.422642 -1.155431 -1.117058 14 1 0 -2.064035 -1.161434 0.511241 15 1 0 -2.063319 1.161868 0.512260 16 1 0 -1.423020 1.156397 -1.116462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516277 0.000000 3 C 2.418071 1.318225 0.000000 4 C 2.691480 2.418068 1.516269 0.000000 5 C 2.588141 2.903446 2.522395 1.573824 0.000000 6 C 1.573889 2.522590 2.903573 2.588007 1.568321 7 H 1.082661 2.164368 3.326642 3.768645 3.524087 8 H 1.086783 2.142336 2.754968 2.703151 2.882012 9 H 2.254530 1.073365 2.104255 3.430912 3.893266 10 H 3.430919 2.104257 1.073365 2.254515 3.355590 11 H 3.768657 3.326643 2.164362 1.082661 2.196834 12 H 2.702951 2.754934 2.142373 1.086783 2.176028 13 H 3.308109 3.325374 2.830423 2.173104 1.082724 14 H 3.321748 3.870769 3.452436 2.186065 1.083917 15 H 2.186055 3.452487 3.870581 3.321136 2.195113 16 H 2.173192 2.831144 3.326196 3.308479 2.190427 6 7 8 9 10 6 C 0.000000 7 H 2.196863 0.000000 8 H 2.176057 1.748765 0.000000 9 H 3.355874 2.455843 2.937886 0.000000 10 H 3.893442 4.249943 3.779810 2.484994 0.000000 11 H 3.524043 4.841416 3.751944 4.249940 2.455823 12 H 2.881463 3.751788 2.275843 3.779806 2.937995 13 H 2.190431 4.150394 3.815454 4.170786 3.413479 14 H 2.195130 4.216516 3.357436 4.897001 4.266789 15 H 1.083918 2.555232 2.445357 4.267060 4.896881 16 H 1.082724 2.456619 3.048891 3.414326 4.171781 11 12 13 14 15 11 H 0.000000 12 H 1.748775 0.000000 13 H 2.456852 3.048904 0.000000 14 H 2.554973 2.445722 1.750080 0.000000 15 H 4.215950 3.356173 2.904311 2.323302 0.000000 16 H 4.150947 3.815308 2.311828 2.903904 1.750072 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): 4.7278727 4.4925750 2.6769650 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 237.2570939277 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= 5.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000732 0.000000 0.000486 Rot= 1.000000 0.000000 0.000476 0.000000 Ang= 0.05 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=4724494. 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) = -231.718986887 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700929. 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= 4.53D-02 5.28D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-03 1.32D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 9.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 1.05D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-10 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-12 3.28D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004680405 0.001233241 -0.003659236 2 6 -0.003287929 0.000186531 -0.000057021 3 6 -0.003278734 -0.000184460 -0.000054597 4 6 -0.004670607 -0.001242228 -0.003658266 5 6 0.007423610 0.001526863 0.003285286 6 6 0.007433599 -0.001520949 0.003280055 7 1 -0.000728173 -0.000024356 -0.000959760 8 1 -0.000054873 0.000814345 -0.000280691 9 1 0.000316855 -0.000157025 0.001373934 10 1 0.000318302 0.000158067 0.001374206 11 1 -0.000727177 0.000023694 -0.000960625 12 1 -0.000054407 -0.000815825 -0.000280132 13 1 0.000512218 0.000432323 0.000212204 14 1 0.000481522 0.000224439 0.000087312 15 1 0.000482228 -0.000222216 0.000085964 16 1 0.000513970 -0.000432447 0.000211368 ------------------------------------------------------------------- Cartesian Forces: Max 0.007433599 RMS 0.002244210 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 = 0.000004743 at pt 28 Maximum DWI gradient std dev = 0.014694158 at pt 37 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 = 0.26315 NET REACTION COORDINATE UP TO THIS POINT = 4.49581 # 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 0.105726 1.353731 0.400390 2 6 0 1.242025 0.658700 -0.320360 3 6 0 1.241737 -0.659330 -0.320198 4 6 0 0.105066 -1.353684 0.400617 5 6 0 -1.250216 -0.780719 -0.105930 6 6 0 -1.249988 0.781242 -0.105620 7 1 0 0.134410 2.425947 0.251133 8 1 0 0.186200 1.171281 1.469294 9 1 0 1.993816 1.239101 -0.820334 10 1 0 1.993268 -1.240183 -0.820039 11 1 0 0.133332 -2.425957 0.251684 12 1 0 0.185383 -1.170927 1.469481 13 1 0 -1.415351 -1.144966 -1.112124 14 1 0 -2.055100 -1.156483 0.514979 15 1 0 -2.054380 1.156981 0.515942 16 1 0 -1.415676 1.145925 -1.111565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514504 0.000000 3 C 2.421195 1.318031 0.000000 4 C 2.707415 2.421193 1.514504 0.000000 5 C 2.578918 2.886031 2.504092 1.556171 0.000000 6 C 1.556198 2.504248 2.886171 2.578829 1.561961 7 H 1.082935 2.162539 3.327390 3.782700 3.511039 8 H 1.087345 2.140179 2.769039 2.743009 2.890489 9 H 2.251265 1.073326 2.102332 3.432292 3.887646 10 H 3.432296 2.102333 1.073327 2.251264 3.352797 11 H 3.782713 3.327393 2.162540 1.082935 2.179198 12 H 2.742845 2.769035 2.140226 1.087346 2.166824 13 H 3.293154 3.307832 2.814802 2.154905 1.082761 14 H 3.314133 3.855349 3.437124 2.172162 1.083773 15 H 2.172123 3.437145 3.855192 3.313600 2.188170 16 H 2.154961 2.815451 3.308633 3.293538 2.179595 6 7 8 9 10 6 C 0.000000 7 H 2.179194 0.000000 8 H 2.166823 1.749511 0.000000 9 H 3.353016 2.452353 2.917957 0.000000 10 H 3.887835 4.247737 3.784402 2.479284 0.000000 11 H 3.511035 4.851904 3.798090 4.247737 2.452348 12 H 2.890017 3.797956 2.342207 3.784431 2.918072 13 H 2.179603 4.124518 3.820168 4.170292 3.422436 14 H 2.188179 4.206825 3.369366 4.890358 4.263633 15 H 1.083774 2.543855 2.435012 4.263832 4.890265 16 H 1.082761 2.428614 3.037677 3.423175 4.171259 11 12 13 14 15 11 H 0.000000 12 H 1.749525 0.000000 13 H 2.428854 3.037714 0.000000 14 H 2.543644 2.435374 1.748392 0.000000 15 H 4.206348 3.368223 2.891006 2.313464 0.000000 16 H 4.125071 3.820077 2.290891 2.890604 1.748383 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): 4.7256743 4.5572786 2.6857833 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 237.9142390185 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= 5.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000715 0.000000 -0.000016 Rot= 1.000000 0.000000 0.000389 0.000000 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724494. 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) = -231.719846526 A.U. after 10 cycles NFock= 10 Conv=0.21D-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=4700929. 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= 4.53D-02 5.09D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-03 1.33D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 9.99D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 9.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-10 4.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-12 3.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156378 0.002363880 -0.001382839 2 6 -0.000291769 0.000235241 0.000672040 3 6 -0.000288546 -0.000235080 0.000673509 4 6 -0.000155865 -0.002367171 -0.001383823 5 6 0.000579339 0.000299992 0.000895896 6 6 0.000579603 -0.000297313 0.000890854 7 1 -0.000111130 -0.000089061 -0.000514306 8 1 0.000028809 0.000659955 -0.000302971 9 1 -0.000078574 -0.000261922 0.000474949 10 1 -0.000078192 0.000262582 0.000475349 11 1 -0.000111155 0.000089507 -0.000515160 12 1 0.000028876 -0.000661203 -0.000303423 13 1 -0.000035672 0.000121001 0.000083589 14 1 0.000062861 0.000050340 0.000077269 15 1 0.000062688 -0.000049540 0.000076137 16 1 -0.000034895 -0.000121208 0.000082931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002367171 RMS 0.000661412 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 = 0.000000747 at pt 32 Maximum DWI gradient std dev = 0.053350464 at pt 38 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 = 0.25020 NET REACTION COORDINATE UP TO THIS POINT = 4.74601 # 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 0.104632 1.367094 0.389347 2 6 0 1.242583 0.658662 -0.313989 3 6 0 1.242307 -0.659288 -0.313827 4 6 0 0.103976 -1.367062 0.389563 5 6 0 -1.249976 -0.780421 -0.100194 6 6 0 -1.249739 0.780957 -0.099917 7 1 0 0.129976 2.434969 0.209449 8 1 0 0.188448 1.215196 1.463023 9 1 0 2.006821 1.233506 -0.800944 10 1 0 2.006298 -1.234575 -0.800645 11 1 0 0.128893 -2.434994 0.209941 12 1 0 0.187641 -1.214907 1.463216 13 1 0 -1.426186 -1.140037 -1.106281 14 1 0 -2.051747 -1.154983 0.525386 15 1 0 -2.051040 1.155535 0.526255 16 1 0 -1.426441 1.140972 -1.105775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513768 0.000000 3 C 2.427959 1.317950 0.000000 4 C 2.734156 2.427955 1.513769 0.000000 5 C 2.585814 2.886091 2.504353 1.554733 0.000000 6 C 1.554753 2.504487 2.886236 2.585754 1.561379 7 H 1.083218 2.160358 3.329493 3.806383 3.512674 8 H 1.087602 2.139791 2.789535 2.797769 2.914653 9 H 2.247879 1.073140 2.098675 3.435269 3.892773 10 H 3.435273 2.098675 1.073140 2.247882 3.361578 11 H 3.806396 3.329492 2.160360 1.083220 2.176023 12 H 2.797644 2.789556 2.139840 1.087604 2.167895 13 H 3.296364 3.314419 2.824882 2.151857 1.082860 14 H 3.321046 3.853112 3.435226 2.170384 1.083735 15 H 2.170350 3.435236 3.852979 3.320583 2.186794 16 H 2.151907 2.825463 3.315167 3.296732 2.175795 6 7 8 9 10 6 C 0.000000 7 H 2.176023 0.000000 8 H 2.167886 1.750061 0.000000 9 H 3.361759 2.446825 2.903853 0.000000 10 H 3.892964 4.243398 3.798704 2.468081 0.000000 11 H 3.512689 4.869963 3.859748 4.243394 2.446822 12 H 2.914261 3.859643 2.430103 3.798758 2.903957 13 H 2.175803 4.115028 3.841288 4.184791 3.447361 14 H 2.186798 4.212776 3.393433 4.892443 4.269944 15 H 1.083735 2.548362 2.428251 4.270102 4.892369 16 H 1.082859 2.413851 3.035144 3.448010 4.185693 11 12 13 14 15 11 H 0.000000 12 H 1.750075 0.000000 13 H 2.414048 3.035187 0.000000 14 H 2.548161 2.428574 1.747537 0.000000 15 H 4.212370 3.392430 2.885353 2.310518 0.000000 16 H 4.115544 3.841242 2.281008 2.884978 1.747528 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): 4.6980754 4.5707233 2.6680331 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 237.6987337480 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= 5.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000137 -0.000001 -0.000508 Rot= 1.000000 0.000000 -0.000022 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=4724494. 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) = -231.720189758 A.U. after 9 cycles NFock= 9 Conv=0.78D-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=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 1.03D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-07 9.74D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-10 4.65D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-12 3.31D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.23D-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 -0.000035489 0.001147544 -0.000763636 2 6 0.000252760 0.000111537 0.000534470 3 6 0.000252986 -0.000111341 0.000533888 4 6 -0.000035300 -0.001148945 -0.000763914 5 6 -0.000133021 -0.000069582 0.000458432 6 6 -0.000131935 0.000069985 0.000455514 7 1 -0.000027295 -0.000259098 -0.000217124 8 1 -0.000008019 0.000367835 -0.000376482 9 1 0.000011180 -0.000081937 0.000195117 10 1 0.000011134 0.000082160 0.000195096 11 1 -0.000027210 0.000260018 -0.000217372 12 1 -0.000007993 -0.000368460 -0.000377470 13 1 -0.000092244 0.000034251 0.000094348 14 1 0.000031245 0.000012830 0.000078024 15 1 0.000030913 -0.000012446 0.000077465 16 1 -0.000091712 -0.000034351 0.000093645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148945 RMS 0.000351165 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 = 0.000001087 at pt 47 Maximum DWI gradient std dev = 0.099108831 at pt 49 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 = 0.26080 NET REACTION COORDINATE UP TO THIS POINT = 5.00681 # 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 0.103543 1.378246 0.376655 2 6 0 1.246300 0.658591 -0.306904 3 6 0 1.246022 -0.659210 -0.306758 4 6 0 0.102892 -1.378223 0.376854 5 6 0 -1.252630 -0.780469 -0.094092 6 6 0 -1.252376 0.781010 -0.093861 7 1 0 0.126381 2.441139 0.168499 8 1 0 0.189829 1.256018 1.453996 9 1 0 2.023075 1.229386 -0.778937 10 1 0 2.022552 -1.230438 -0.778670 11 1 0 0.125298 -2.441174 0.168943 12 1 0 0.189042 -1.255771 1.454182 13 1 0 -1.443939 -1.137014 -1.098613 14 1 0 -2.047903 -1.153954 0.540415 15 1 0 -2.047214 1.154562 0.541151 16 1 0 -1.444087 1.137904 -1.098178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513621 0.000000 3 C 2.433832 1.317801 0.000000 4 C 2.756469 2.433828 1.513622 0.000000 5 C 2.592462 2.891511 2.510616 1.554523 0.000000 6 C 1.554540 2.510729 2.891635 2.592414 1.561479 7 H 1.083325 2.158172 3.330410 3.825113 3.514169 8 H 1.087681 2.138649 2.807829 2.847283 2.936758 9 H 2.245474 1.073313 2.096082 3.438398 3.903687 10 H 3.438401 2.096082 1.073313 2.245478 3.376083 11 H 3.825126 3.330408 2.158173 1.083326 2.173894 12 H 2.847177 2.807846 2.138692 1.087682 2.168291 13 H 3.301158 3.329923 2.844507 2.151248 1.082952 14 H 3.326797 3.854224 3.436920 2.168633 1.083767 15 H 2.168606 3.436920 3.854105 3.326402 2.186148 16 H 2.151292 2.845003 3.330563 3.301478 2.173706 6 7 8 9 10 6 C 0.000000 7 H 2.173898 0.000000 8 H 2.168282 1.749583 0.000000 9 H 3.376234 2.442014 2.889203 0.000000 10 H 3.903849 4.239466 3.811317 2.459824 0.000000 11 H 3.514189 4.882313 3.914685 4.239463 2.442012 12 H 2.936426 3.914594 2.511789 3.811364 2.889295 13 H 2.173715 4.107877 3.861556 4.209777 3.482477 14 H 2.186150 4.217881 3.413215 4.898353 4.279538 15 H 1.083766 2.553168 2.418251 4.279660 4.898280 16 H 1.082950 2.401929 3.032693 3.483030 4.210548 11 12 13 14 15 11 H 0.000000 12 H 1.749595 0.000000 13 H 2.402090 3.032737 0.000000 14 H 2.552985 2.418525 1.746847 0.000000 15 H 4.217543 3.412356 2.881681 2.308516 0.000000 16 H 4.108329 3.861520 2.274918 2.881353 1.746837 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): 4.6789226 4.5684943 2.6466178 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 237.3903931473 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= 5.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000005 0.000000 -0.000231 Rot= 1.000000 0.000000 -0.000103 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=4724494. 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) = -231.720350087 A.U. after 9 cycles NFock= 9 Conv=0.77D-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=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.64D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.35D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.05D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 9.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.42D-10 4.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.57D-12 3.36D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.64D-14 2.15D-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 0.000016647 0.000411360 -0.000156943 2 6 0.000129392 0.000108858 0.000172719 3 6 0.000129233 -0.000108538 0.000172206 4 6 0.000016515 -0.000411950 -0.000157080 5 6 -0.000065985 -0.000076615 0.000133786 6 6 -0.000065023 0.000076174 0.000132411 7 1 -0.000008130 -0.000260379 -0.000038903 8 1 -0.000013626 0.000153767 -0.000319914 9 1 -0.000075504 -0.000060184 0.000113714 10 1 -0.000075423 0.000060177 0.000113571 11 1 -0.000008063 0.000260961 -0.000038999 12 1 -0.000013574 -0.000154065 -0.000320588 13 1 -0.000021936 0.000023593 0.000095791 14 1 0.000038915 0.000014941 0.000001708 15 1 0.000038270 -0.000014619 0.000001722 16 1 -0.000021705 -0.000023481 0.000094798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411950 RMS 0.000145850 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 = 0.000000903 at pt 57 Maximum DWI gradient std dev = 0.209184400 at pt 143 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 = 0.26437 NET REACTION COORDINATE UP TO THIS POINT = 5.27118 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 0.418040 1.417395 0.501709 2 6 0 1.265172 0.702280 -0.284364 3 6 0 1.264762 -0.702960 -0.284233 4 6 0 0.417163 -1.417320 0.502030 5 6 0 -1.574659 -0.680332 -0.232505 6 6 0 -1.574796 0.680884 -0.232074 7 1 0 0.335773 2.481775 0.384728 8 1 0 0.083206 1.040585 1.446149 9 1 0 1.795763 1.205714 -1.071548 10 1 0 1.794959 -1.206862 -1.071371 11 1 0 0.334126 -2.481684 0.385353 12 1 0 0.082804 -1.040058 1.446458 13 1 0 -1.442067 -1.223763 -1.145534 14 1 0 -2.055161 -1.222847 0.559975 15 1 0 -2.054903 1.222773 0.561046 16 1 0 -1.442600 1.224993 -1.144767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359019 0.000000 3 C 2.414653 1.405240 0.000000 4 C 2.834715 2.414589 1.359023 0.000000 5 C 2.985025 3.158947 2.839982 2.247231 0.000000 6 C 2.247728 2.840530 3.159246 2.984840 1.361216 7 H 1.073945 2.116145 3.384238 3.901708 3.745617 8 H 1.070544 2.122773 2.725848 2.654088 2.920265 9 H 2.101920 1.074537 2.131868 3.355144 3.952329 10 H 3.355177 2.131872 1.074529 2.101953 3.512158 11 H 3.901717 3.384227 2.116196 1.073955 2.696307 12 H 2.654054 2.725707 2.122723 1.070545 2.386524 13 H 3.626172 3.432259 2.887906 2.491720 1.070757 14 H 3.618148 3.929839 3.464803 2.480638 1.073885 15 H 2.481300 3.465333 3.929774 3.617276 2.117112 16 H 2.491964 2.888867 3.433268 3.626634 2.116583 6 7 8 9 10 6 C 0.000000 7 H 2.697021 0.000000 8 H 2.386375 1.807604 0.000000 9 H 3.512951 2.425003 3.049412 0.000000 10 H 3.952626 4.225576 3.784048 2.412576 0.000000 11 H 3.745268 4.963459 3.687089 4.225618 2.425129 12 H 2.920059 3.687081 2.080643 3.783923 3.049388 13 H 2.116532 4.385594 3.764379 4.048626 3.237920 14 H 2.117141 4.412652 3.237444 4.836257 4.181504 15 H 1.073864 2.707676 2.321231 4.182497 4.836254 16 H 1.070765 2.661102 3.012463 3.239248 4.049827 11 12 13 14 15 11 H 0.000000 12 H 1.807593 0.000000 13 H 2.660984 3.012873 0.000000 14 H 2.706262 2.321671 1.812360 0.000000 15 H 4.411499 3.236378 3.045246 2.445620 0.000000 16 H 4.386054 3.764539 2.448756 3.045209 1.812378 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): 4.4311277 3.5859937 2.3357502 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 227.2744734166 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.005373 -0.000001 -0.004735 Rot= 0.999998 -0.000001 -0.002179 -0.000001 Ang= -0.25 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=4724044. 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) = -231.603999557 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.05D-02 8.93D-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= 2.20D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-05 1.17D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 6.43D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 3.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-12 2.64D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008283085 0.002748494 0.002872268 2 6 -0.000154698 0.002322892 0.000613068 3 6 -0.000160475 -0.002308194 0.000621195 4 6 0.008293540 -0.002770220 0.002877779 5 6 -0.008839945 0.002012913 -0.002987555 6 6 -0.008801811 -0.002016587 -0.002992864 7 1 0.000357932 0.000141588 0.000089590 8 1 -0.000291697 0.000003254 -0.000717816 9 1 -0.000229293 -0.000008483 -0.000137550 10 1 -0.000225856 0.000004591 -0.000139448 11 1 0.000367491 -0.000135700 0.000087836 12 1 -0.000306063 -0.000001087 -0.000718094 13 1 0.000360980 0.000158045 0.000298915 14 1 0.000492752 0.000118763 -0.000038706 15 1 0.000474119 -0.000109199 -0.000037309 16 1 0.000379938 -0.000161070 0.000308690 ------------------------------------------------------------------- Cartesian Forces: Max 0.008839945 RMS 0.002757492 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 = 0.000013976 at pt 1 Maximum DWI gradient std dev = 0.039960149 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26455 NET REACTION COORDINATE UP TO THIS POINT = 0.26455 # 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 0.435528 1.423011 0.506677 2 6 0 1.264637 0.707223 -0.282824 3 6 0 1.264227 -0.707878 -0.282674 4 6 0 0.434671 -1.422965 0.507000 5 6 0 -1.592578 -0.674666 -0.238591 6 6 0 -1.592641 0.675223 -0.238153 7 1 0 0.344976 2.486128 0.387261 8 1 0 0.073485 1.038170 1.436917 9 1 0 1.791128 1.206003 -1.075650 10 1 0 1.790380 -1.207152 -1.075412 11 1 0 0.343481 -2.486059 0.387877 12 1 0 0.072903 -1.037656 1.437162 13 1 0 -1.433659 -1.224186 -1.143321 14 1 0 -2.047587 -1.224425 0.563423 15 1 0 -2.047424 1.224411 0.564378 16 1 0 -1.433901 1.225386 -1.142527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350218 0.000000 3 C 2.418782 1.415101 0.000000 4 C 2.845976 2.418753 1.350221 0.000000 5 C 3.011459 3.174153 2.857338 2.285956 0.000000 6 C 2.286357 2.857807 3.174374 3.011253 1.349889 7 H 1.073628 2.111704 3.390503 3.911954 3.759843 8 H 1.069824 2.117990 2.724618 2.655633 2.918372 9 H 2.094875 1.074498 2.137610 3.355030 3.960687 10 H 3.355054 2.137622 1.074497 2.094886 3.525367 11 H 3.911958 3.390489 2.111715 1.073627 2.724322 12 H 2.655595 2.724553 2.117981 1.069832 2.390342 13 H 3.636483 3.428061 2.878521 2.500746 1.070404 14 H 3.630151 3.926605 3.456995 2.490825 1.073543 15 H 2.491550 3.457599 3.926611 3.629420 2.111430 16 H 2.500739 2.879182 3.428812 3.636793 2.110089 6 7 8 9 10 6 C 0.000000 7 H 2.724863 0.000000 8 H 2.390306 1.808885 0.000000 9 H 3.526049 2.422845 3.048189 0.000000 10 H 3.960956 4.227164 3.781666 2.413155 0.000000 11 H 3.759546 4.972187 3.686947 4.227164 2.422877 12 H 2.917991 3.686919 2.075827 3.781604 3.048193 13 H 2.110062 4.390063 3.747982 4.038521 3.224800 14 H 2.111436 4.418551 3.221999 4.830039 4.173257 15 H 1.073541 2.710513 2.300927 4.174268 4.830130 16 H 1.070407 2.663480 2.993458 3.225780 4.039521 11 12 13 14 15 11 H 0.000000 12 H 1.808890 0.000000 13 H 2.663666 2.993897 0.000000 14 H 2.709196 2.301039 1.813803 0.000000 15 H 4.417598 3.220946 3.047716 2.448837 0.000000 16 H 4.390449 3.747881 2.449573 3.047696 1.813818 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): 4.4113896 3.5436875 2.3144104 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 226.8742426417 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= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000445 0.000000 -0.000215 Rot= 1.000000 0.000000 -0.000036 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=4724010. 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) = -231.606016478 A.U. after 11 cycles NFock= 11 Conv=0.37D-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=4700299. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.02D-02 8.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.15D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 1.36D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 5.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.24D-10 3.95D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.69D-12 2.69D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.50D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013637314 0.004744727 0.004563609 2 6 -0.000031780 0.003490857 0.000901659 3 6 -0.000030397 -0.003483919 0.000909114 4 6 0.013643399 -0.004754921 0.004569827 5 6 -0.014534587 0.003344287 -0.004942967 6 6 -0.014508090 -0.003336993 -0.004946015 7 1 0.000713977 0.000305589 0.000199694 8 1 -0.000464705 0.000000747 -0.000830673 9 1 -0.000279296 0.000004871 -0.000236281 10 1 -0.000277222 -0.000004416 -0.000234863 11 1 0.000716528 -0.000307257 0.000199721 12 1 -0.000465119 -0.000003351 -0.000834803 13 1 0.000431173 0.000123039 0.000304563 14 1 0.000506890 0.000059208 0.000034990 15 1 0.000505760 -0.000056697 0.000035002 16 1 0.000436154 -0.000125772 0.000307421 ------------------------------------------------------------------- Cartesian Forces: Max 0.014534587 RMS 0.004523923 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 = 0.000012563 at pt 28 Maximum DWI gradient std dev = 0.024808808 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 0.52903 # 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 0.452887 1.429115 0.512093 2 6 0 1.264643 0.711609 -0.281665 3 6 0 1.264235 -0.712258 -0.281506 4 6 0 0.452039 -1.429083 0.512420 5 6 0 -1.610935 -0.670067 -0.244800 6 6 0 -1.610975 0.670633 -0.244360 7 1 0 0.356733 2.491276 0.390734 8 1 0 0.065891 1.037299 1.428651 9 1 0 1.787771 1.206203 -1.079293 10 1 0 1.787046 -1.207345 -1.079036 11 1 0 0.355263 -2.491220 0.391349 12 1 0 0.065297 -1.036797 1.428887 13 1 0 -1.427840 -1.224371 -1.141699 14 1 0 -2.042646 -1.225522 0.565802 15 1 0 -2.042486 1.225522 0.566737 16 1 0 -1.428019 1.225562 -1.140899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343061 0.000000 3 C 2.423544 1.423867 0.000000 4 C 2.858199 2.423522 1.343064 0.000000 5 C 3.039542 3.190507 2.875714 2.324941 0.000000 6 C 2.325305 2.876152 3.190705 3.039334 1.340700 7 H 1.073386 2.107993 3.396777 3.923405 3.777526 8 H 1.069282 2.113826 2.724264 2.659254 2.920151 9 H 2.089046 1.074475 2.142673 3.355959 3.970891 10 H 3.355979 2.142683 1.074475 2.089053 3.539900 11 H 3.923409 3.396768 2.108001 1.073386 2.754492 12 H 2.659222 2.724214 2.113818 1.069285 2.396972 13 H 3.648719 3.425951 2.872187 2.512362 1.070142 14 H 3.643854 3.925409 3.452076 2.503545 1.073303 15 H 2.504261 3.452679 3.925419 3.643149 2.106676 16 H 2.512295 2.872779 3.426650 3.649003 2.104724 6 7 8 9 10 6 C 0.000000 7 H 2.754987 0.000000 8 H 2.396933 1.809947 0.000000 9 H 3.540540 2.420797 3.046831 0.000000 10 H 3.971149 4.229162 3.780118 2.413548 0.000000 11 H 3.777239 4.982496 3.689197 4.229161 2.420820 12 H 2.919753 3.689173 2.074096 3.780071 3.046832 13 H 2.104707 4.397622 3.735382 4.031345 3.215542 14 H 2.106681 4.427443 3.211042 4.826149 4.168016 15 H 1.073304 2.718338 2.285514 4.169011 4.826254 16 H 1.070141 2.670818 2.978220 3.216438 4.032308 11 12 13 14 15 11 H 0.000000 12 H 1.809948 0.000000 13 H 2.671068 2.978683 0.000000 14 H 2.717056 2.285597 1.814812 0.000000 15 H 4.426526 3.210006 3.049347 2.451044 0.000000 16 H 4.397994 3.735246 2.449933 3.049329 1.814825 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): 4.3886548 3.4981439 2.2911939 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 226.3822093926 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= 5.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000473 0.000000 -0.000185 Rot= 1.000000 0.000000 -0.000037 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=4723922. 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) = -231.608747226 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0011 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=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 7.45D-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 1.58D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 5.45D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 4.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.05D-12 2.77D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-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 0.016305346 0.006124533 0.005731429 2 6 0.000421633 0.003700102 0.000752158 3 6 0.000423316 -0.003695282 0.000758363 4 6 0.016312437 -0.006136963 0.005736255 5 6 -0.017840561 0.003200604 -0.006018980 6 6 -0.017819920 -0.003191948 -0.006016965 7 1 0.001081730 0.000449794 0.000338816 8 1 -0.000395420 0.000088537 -0.000794189 9 1 -0.000213848 0.000003167 -0.000255193 10 1 -0.000212445 -0.000002730 -0.000254101 11 1 0.001083385 -0.000450829 0.000338782 12 1 -0.000396128 -0.000089493 -0.000794686 13 1 0.000305411 0.000112655 0.000233865 14 1 0.000317820 0.000040160 0.000005610 15 1 0.000317279 -0.000038931 0.000004286 16 1 0.000309966 -0.000113376 0.000234550 ------------------------------------------------------------------- Cartesian Forces: Max 0.017840561 RMS 0.005469136 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 = 0.000009338 at pt 33 Maximum DWI gradient std dev = 0.014628380 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 0.79351 # 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 0.470012 1.435629 0.517886 2 6 0 1.265188 0.715384 -0.280908 3 6 0 1.264781 -0.716029 -0.280744 4 6 0 0.469170 -1.435610 0.518218 5 6 0 -1.629664 -0.666583 -0.251078 6 6 0 -1.629684 0.667158 -0.250636 7 1 0 0.371451 2.497282 0.395477 8 1 0 0.060928 1.038048 1.421830 9 1 0 1.785906 1.206260 -1.082392 10 1 0 1.785196 -1.207398 -1.082123 11 1 0 0.369998 -2.497238 0.396093 12 1 0 0.060328 -1.037554 1.422065 13 1 0 -1.424944 -1.224337 -1.140928 14 1 0 -2.041021 -1.226312 0.566895 15 1 0 -2.040866 1.226322 0.567815 16 1 0 -1.425072 1.225526 -1.140125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337584 0.000000 3 C 2.428807 1.431413 0.000000 4 C 2.871239 2.428790 1.337586 0.000000 5 C 3.069078 3.207941 2.895019 2.363963 0.000000 6 C 2.364296 2.895432 3.208122 3.068869 1.333741 7 H 1.073221 2.105095 3.403040 3.936019 3.799017 8 H 1.068894 2.110372 2.724850 2.664987 2.926172 9 H 2.084485 1.074469 2.146953 3.357860 3.983057 10 H 3.357876 2.146961 1.074468 2.084490 3.555894 11 H 3.936024 3.403033 2.105101 1.073221 2.787252 12 H 2.664961 2.724811 2.110366 1.068896 2.406886 13 H 3.663051 3.426216 2.869306 2.526870 1.069969 14 H 3.659729 3.926827 3.450683 2.519372 1.073123 15 H 2.520081 3.451287 3.926842 3.659047 2.103036 16 H 2.526754 2.869842 3.426876 3.663318 2.100556 6 7 8 9 10 6 C 0.000000 7 H 2.787715 0.000000 8 H 2.406838 1.810853 0.000000 9 H 3.556502 2.418991 3.045484 0.000000 10 H 3.983307 4.231622 3.779538 2.413658 0.000000 11 H 3.798735 4.994520 3.694036 4.231621 2.419007 12 H 2.925767 3.694014 2.075602 3.779501 3.045484 13 H 2.100546 4.408857 3.727456 4.027504 3.210723 14 H 2.103041 4.440107 3.205686 4.825239 4.166480 15 H 1.073124 2.732089 2.276473 4.167466 4.825353 16 H 1.069968 2.683827 2.967651 3.211555 4.028436 11 12 13 14 15 11 H 0.000000 12 H 1.810853 0.000000 13 H 2.684125 2.968140 0.000000 14 H 2.730831 2.276535 1.815549 0.000000 15 H 4.439217 3.204668 3.050392 2.452634 0.000000 16 H 4.409219 3.727299 2.449863 3.050380 1.815560 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): 4.3631448 3.4495953 2.2662581 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 225.7954974242 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000507 0.000000 -0.000138 Rot= 1.000000 0.000000 -0.000033 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=4723922. 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) = -231.611818847 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0010 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=4700177. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.92D-02 7.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-03 1.66D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 6.14D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.68D-10 5.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.30D-12 2.94D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017186264 0.006834456 0.006303429 2 6 0.000920455 0.003391381 0.000483206 3 6 0.000922221 -0.003388145 0.000488223 4 6 0.017192543 -0.006846347 0.006308961 5 6 -0.019301195 0.002554351 -0.006453081 6 6 -0.019284374 -0.002544854 -0.006450608 7 1 0.001404877 0.000553206 0.000469515 8 1 -0.000223553 0.000209526 -0.000649733 9 1 -0.000095438 -0.000007764 -0.000230422 10 1 -0.000094338 0.000008101 -0.000229622 11 1 0.001406018 -0.000554232 0.000469552 12 1 -0.000223773 -0.000210368 -0.000649830 13 1 0.000073384 0.000099637 0.000132116 14 1 0.000020159 0.000027478 -0.000061807 15 1 0.000019692 -0.000026442 -0.000062714 16 1 0.000077060 -0.000099985 0.000132813 ------------------------------------------------------------------- Cartesian Forces: Max 0.019301195 RMS 0.005838334 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 = 0.000006383 at pt 45 Maximum DWI gradient std dev = 0.009912385 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 1.05800 # 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 0.486837 1.442373 0.523889 2 6 0 1.266204 0.718575 -0.280466 3 6 0 1.265799 -0.719217 -0.280298 4 6 0 0.486001 -1.442365 0.524226 5 6 0 -1.648602 -0.664025 -0.257360 6 6 0 -1.648608 0.664610 -0.256915 7 1 0 0.389068 2.503995 0.401424 8 1 0 0.058528 1.040373 1.416633 9 1 0 1.785523 1.206132 -1.084899 10 1 0 1.784824 -1.207266 -1.084622 11 1 0 0.387626 -2.503964 0.402041 12 1 0 0.057926 -1.039888 1.416869 13 1 0 -1.425075 -1.224188 -1.141043 14 1 0 -2.042822 -1.226874 0.566745 15 1 0 -2.042671 1.226893 0.567653 16 1 0 -1.425164 1.225377 -1.140234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333523 0.000000 3 C 2.434332 1.437792 0.000000 4 C 2.884738 2.434319 1.333524 0.000000 5 C 3.099575 3.226176 2.915014 2.402752 0.000000 6 C 2.403060 2.915407 3.226344 3.099368 1.328636 7 H 1.073126 2.102872 3.409179 3.949460 3.823931 8 H 1.068664 2.107648 2.726396 2.672660 2.936242 9 H 2.081008 1.074484 2.150457 3.360443 3.996939 10 H 3.360456 2.150464 1.074484 2.081011 3.573217 11 H 3.949464 3.409174 2.102877 1.073126 2.822483 12 H 2.672638 2.726366 2.107643 1.068666 2.420031 13 H 3.679396 3.428980 2.869962 2.544197 1.069880 14 H 3.677756 3.930927 3.452849 2.538344 1.073012 15 H 2.539047 3.453454 3.930946 3.677092 2.100359 16 H 2.544040 2.870455 3.429609 3.679651 2.097435 6 7 8 9 10 6 C 0.000000 7 H 2.822919 0.000000 8 H 2.419973 1.811655 0.000000 9 H 3.573801 2.417373 3.044281 0.000000 10 H 3.997183 4.234374 3.779981 2.413397 0.000000 11 H 3.823654 5.007959 3.701355 4.234373 2.417385 12 H 2.935834 3.701336 2.080261 3.779952 3.044281 13 H 2.097429 4.423762 3.724382 4.027101 3.210439 14 H 2.100364 4.456546 3.205993 4.827387 4.168725 15 H 1.073014 2.751722 2.273893 4.169703 4.827510 16 H 1.069879 2.702408 2.961948 3.211221 4.028010 11 12 13 14 15 11 H 0.000000 12 H 1.811656 0.000000 13 H 2.702743 2.962461 0.000000 14 H 2.750484 2.273943 1.816083 0.000000 15 H 4.455678 3.204991 3.051043 2.453767 0.000000 16 H 4.424116 3.724212 2.449565 3.051035 1.816094 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): 4.3358536 3.3988302 2.2400814 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 225.1320353257 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= 5.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000527 0.000000 -0.000085 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=4723922. 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) = -231.614994334 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0010 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=4700177. 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= 4.90D-02 7.03D-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= 2.05D-03 1.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.38D-07 6.31D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.11D-10 6.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.46D-12 2.94D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.83D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 297 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017016473 0.007005963 0.006398629 2 6 0.001336319 0.002886320 0.000252885 3 6 0.001338058 -0.002884242 0.000256904 4 6 0.017021857 -0.007016974 0.006404227 5 6 -0.019551642 0.001858724 -0.006464962 6 6 -0.019538068 -0.001849072 -0.006462300 7 1 0.001651565 0.000607326 0.000569329 8 1 -0.000032224 0.000324919 -0.000472369 9 1 0.000029951 -0.000023498 -0.000183916 10 1 0.000030825 0.000023730 -0.000183327 11 1 0.001652413 -0.000608374 0.000569457 12 1 -0.000032270 -0.000325652 -0.000472243 13 1 -0.000177457 0.000082957 0.000029446 14 1 -0.000285473 0.000018894 -0.000135620 15 1 -0.000285843 -0.000018006 -0.000136245 16 1 -0.000174484 -0.000083014 0.000030103 ------------------------------------------------------------------- Cartesian Forces: Max 0.019551642 RMS 0.005849191 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= -0.0016930695 Current lowest Hessian eigenvalue = 0.0002335891 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004026 at pt 45 Maximum DWI gradient std dev = 0.007332936 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 1.32250 # 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 0.503342 1.449176 0.529946 2 6 0 1.267613 0.721248 -0.280231 3 6 0 1.267210 -0.721889 -0.280060 4 6 0 0.502511 -1.449179 0.530288 5 6 0 -1.667626 -0.662176 -0.263593 6 6 0 -1.667620 0.662770 -0.263145 7 1 0 0.409286 2.511195 0.408377 8 1 0 0.058415 1.044103 1.413010 9 1 0 1.786501 1.205796 -1.086803 10 1 0 1.785811 -1.206928 -1.086520 11 1 0 0.407853 -2.511175 0.408995 12 1 0 0.057813 -1.043624 1.413249 13 1 0 -1.428057 -1.223998 -1.141981 14 1 0 -2.047828 -1.227265 0.565489 15 1 0 -2.047681 1.227293 0.566390 16 1 0 -1.428114 1.225191 -1.141166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330555 0.000000 3 C 2.439903 1.443137 0.000000 4 C 2.898355 2.439893 1.330556 0.000000 5 C 3.130593 3.244960 2.935489 2.441130 0.000000 6 C 2.441415 2.935865 3.245118 3.130388 1.324945 7 H 1.073084 2.101146 3.415085 3.963346 3.851673 8 H 1.068572 2.105579 2.728808 2.681953 2.949848 9 H 2.078366 1.074518 2.153245 3.363407 4.012230 10 H 3.363417 2.153251 1.074518 2.078368 3.591684 11 H 3.963348 3.415081 2.101151 1.073084 2.859858 12 H 2.681935 2.728784 2.105575 1.068573 2.436071 13 H 3.697500 3.434128 2.873932 2.564037 1.069862 14 H 3.697712 3.937524 3.458299 2.560217 1.072966 15 H 2.560913 3.458904 3.937548 3.697063 2.098429 16 H 2.563846 2.874389 3.434734 3.697746 2.095150 6 7 8 9 10 6 C 0.000000 7 H 2.860272 0.000000 8 H 2.436002 1.812390 0.000000 9 H 3.592248 2.415854 3.043270 0.000000 10 H 4.012468 4.237213 3.781360 2.412724 0.000000 11 H 3.851401 5.022370 3.710816 4.237211 2.415863 12 H 2.949440 3.710800 2.087727 3.781337 3.043269 13 H 2.095146 4.441971 3.725837 4.029929 3.214392 14 H 2.098434 4.476402 3.211490 4.832384 4.174486 15 H 1.072968 2.776699 2.277271 4.175459 4.832515 16 H 1.069860 2.725973 2.960807 3.215134 4.030819 11 12 13 14 15 11 H 0.000000 12 H 1.812391 0.000000 13 H 2.726338 2.961342 0.000000 14 H 2.775479 2.277311 1.816474 0.000000 15 H 4.475552 3.210504 3.051441 2.454558 0.000000 16 H 4.442320 3.725659 2.449189 3.051435 1.816484 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): 4.3077952 3.3466666 2.2131392 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 224.4139632175 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= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000534 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000024 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=4723868. 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) = -231.618135841 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0010 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=4700113. 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= 4.88D-02 6.93D-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= 2.03D-03 1.77D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 7.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.26D-10 6.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-12 2.89D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-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 0.016294900 0.006806704 0.006171847 2 6 0.001637882 0.002365432 0.000114514 3 6 0.001639549 -0.002364198 0.000117712 4 6 0.016299392 -0.006816704 0.006177153 5 6 -0.019086394 0.001296257 -0.006228498 6 6 -0.019075546 -0.001286849 -0.006225933 7 1 0.001809506 0.000616128 0.000628988 8 1 0.000132423 0.000413849 -0.000308162 9 1 0.000137515 -0.000039877 -0.000131689 10 1 0.000138226 0.000040017 -0.000131251 11 1 0.001810177 -0.000617188 0.000629194 12 1 0.000132440 -0.000414498 -0.000307934 13 1 -0.000394500 0.000065614 -0.000055828 14 1 -0.000541588 0.000013516 -0.000197237 15 1 -0.000541862 -0.000012729 -0.000197650 16 1 -0.000392120 -0.000065473 -0.000055225 ------------------------------------------------------------------- Cartesian Forces: Max 0.019086394 RMS 0.005656154 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 = 0.000002427 at pt 45 Maximum DWI gradient std dev = 0.005525703 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 1.58703 # 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 0.519540 1.455907 0.535940 2 6 0 1.269352 0.723485 -0.280107 3 6 0 1.268950 -0.724124 -0.279932 4 6 0 0.518713 -1.455919 0.536288 5 6 0 -1.686669 -0.660835 -0.269743 6 6 0 -1.686653 0.661438 -0.269293 7 1 0 0.431662 2.518641 0.416071 8 1 0 0.060211 1.048990 1.410765 9 1 0 1.788658 1.205252 -1.088136 10 1 0 1.787975 -1.206383 -1.087849 11 1 0 0.430237 -2.518634 0.416692 12 1 0 0.059610 -1.048518 1.411006 13 1 0 -1.433537 -1.223814 -1.143620 14 1 0 -2.055622 -1.227527 0.563321 15 1 0 -2.055477 1.227563 0.564218 16 1 0 -1.433568 1.225010 -1.142800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328380 0.000000 3 C 2.445363 1.447609 0.000000 4 C 2.911826 2.445355 1.328381 0.000000 5 C 3.161816 3.264124 2.956314 2.479022 0.000000 6 C 2.479288 2.956676 3.264275 3.161614 1.322273 7 H 1.073077 2.099756 3.420672 3.977330 3.881589 8 H 1.068589 2.104049 2.731930 2.692490 2.966344 9 H 2.076322 1.074565 2.155408 3.366504 4.028640 10 H 3.366512 2.155413 1.074565 2.076323 3.611104 11 H 3.977332 3.420669 2.099760 1.073077 2.898948 12 H 2.692475 2.731910 2.104046 1.068590 2.454528 13 H 3.717033 3.441400 2.880813 2.585970 1.069898 14 H 3.719278 3.946298 3.466594 2.584587 1.072969 15 H 2.585276 3.467199 3.946326 3.718643 2.097035 16 H 2.585751 2.881240 3.441986 3.717272 2.093489 6 7 8 9 10 6 C 0.000000 7 H 2.899342 0.000000 8 H 2.454450 1.813082 0.000000 9 H 3.611651 2.414346 3.042442 0.000000 10 H 4.028875 4.239948 3.783510 2.411635 0.000000 11 H 3.881322 5.037275 3.721967 4.239946 2.414353 12 H 2.965938 3.721954 2.097508 3.783491 3.042441 13 H 2.093488 4.462910 3.731193 4.035589 3.222042 14 H 2.097039 4.499115 3.221403 4.839857 4.183306 15 H 1.072972 2.806188 2.285753 4.184273 4.839994 16 H 1.069897 2.753660 2.963621 3.222750 4.036463 11 12 13 14 15 11 H 0.000000 12 H 1.813083 0.000000 13 H 2.754049 2.964175 0.000000 14 H 2.804987 2.285786 1.816770 0.000000 15 H 4.498281 3.220432 3.051682 2.455090 0.000000 16 H 4.463256 3.731009 2.448824 3.051678 1.816779 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): 4.2798036 3.2937814 2.1858138 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 223.6616998919 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= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000533 0.000000 0.000011 Rot= 1.000000 0.000000 -0.000020 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=4723853. 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) = -231.621166035 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0010 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=4700092. 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= 4.86D-02 7.02D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.80D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-07 9.15D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.15D-10 7.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.51D-12 3.10D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.80D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 0.015312199 0.006386041 0.005762827 2 6 0.001845479 0.001903053 0.000060861 3 6 0.001847045 -0.001902434 0.000063399 4 6 0.015315884 -0.006395036 0.005767652 5 6 -0.018236357 0.000890224 -0.005860970 6 6 -0.018227776 -0.000881271 -0.005858651 7 1 0.001882312 0.000590370 0.000650058 8 1 0.000255668 0.000470810 -0.000176596 9 1 0.000218571 -0.000054315 -0.000083408 10 1 0.000219162 0.000054382 -0.000083077 11 1 0.001882871 -0.000591417 0.000650316 12 1 0.000255696 -0.000471387 -0.000176327 13 1 -0.000557572 0.000050209 -0.000117724 14 1 -0.000728652 0.000010798 -0.000240454 15 1 -0.000728853 -0.000010088 -0.000240722 16 1 -0.000555677 -0.000049939 -0.000117186 ------------------------------------------------------------------- Cartesian Forces: Max 0.018236357 RMS 0.005357112 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 = 0.000001416 at pt 45 Maximum DWI gradient std dev = 0.004264946 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 1.85159 # 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 0.535462 1.462476 0.541800 2 6 0 1.271387 0.725362 -0.280015 3 6 0 1.270987 -0.726002 -0.279838 4 6 0 0.534638 -1.462497 0.542152 5 6 0 -1.705711 -0.659851 -0.275795 6 6 0 -1.705688 0.660464 -0.275342 7 1 0 0.455702 2.526121 0.424235 8 1 0 0.063546 1.054778 1.409649 9 1 0 1.791795 1.204513 -1.088965 10 1 0 1.791120 -1.205643 -1.088674 11 1 0 0.454283 -2.526128 0.424860 12 1 0 0.062945 -1.054312 1.409895 13 1 0 -1.441107 -1.223654 -1.145824 14 1 0 -2.065737 -1.227688 0.560438 15 1 0 -2.065595 1.227732 0.561331 16 1 0 -1.441115 1.224855 -1.144998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326764 0.000000 3 C 2.450616 1.451364 0.000000 4 C 2.924973 2.450610 1.326764 0.000000 5 C 3.193053 3.283588 2.977436 2.516435 0.000000 6 C 2.516683 2.977786 3.283732 3.192855 1.320315 7 H 1.073091 2.098581 3.425888 3.991141 3.913077 8 H 1.068684 2.102941 2.735591 2.703914 2.985121 9 H 2.074684 1.074621 2.157038 3.369559 4.045943 10 H 3.369567 2.157042 1.074621 2.074684 3.631321 11 H 3.991143 3.425886 2.098585 1.073091 2.939299 12 H 2.703901 2.735575 2.102938 1.068684 2.474933 13 H 3.737671 3.450494 2.890162 2.609574 1.069972 14 H 3.742134 3.956914 3.477281 2.611020 1.073007 15 H 2.611701 3.477885 3.956945 3.741512 2.096012 16 H 2.609330 2.890563 3.451064 3.737906 2.092281 6 7 8 9 10 6 C 0.000000 7 H 2.939675 0.000000 8 H 2.474847 1.813747 0.000000 9 H 3.631853 2.412793 3.041766 0.000000 10 H 4.046174 4.242440 3.786242 2.410156 0.000000 11 H 3.912815 5.052249 3.734350 4.242438 2.412799 12 H 2.984718 3.734338 2.109090 3.786227 3.041765 13 H 2.092281 4.485953 3.739742 4.043622 3.232782 14 H 2.096016 4.524079 3.234912 4.849401 4.194688 15 H 1.073009 2.839286 2.298434 4.195650 4.849544 16 H 1.069970 2.784547 2.969706 3.233460 4.044482 11 12 13 14 15 11 H 0.000000 12 H 1.813747 0.000000 13 H 2.784957 2.970277 0.000000 14 H 2.838103 2.298461 1.817006 0.000000 15 H 4.523258 3.233955 3.051828 2.455420 0.000000 16 H 4.486297 3.739555 2.448509 3.051824 1.817014 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): 4.2524634 3.2406492 2.1583677 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 222.8908808653 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= 5.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000523 0.000000 0.000045 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=4723808. 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) = -231.624042395 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0010 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=4700029. 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 7.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.00D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.41D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.90D-10 6.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-12 3.44D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014224747 0.005851540 0.005270452 2 6 0.001990903 0.001519012 0.000066140 3 6 0.001992352 -0.001518846 0.000068156 4 6 0.014227743 -0.005859595 0.005274725 5 6 -0.017201560 0.000609769 -0.005434150 6 6 -0.017194841 -0.000601367 -0.005432136 7 1 0.001882534 0.000542226 0.000639735 8 1 0.000339719 0.000498523 -0.000079531 9 1 0.000273402 -0.000065597 -0.000043726 10 1 0.000273903 0.000065609 -0.000043472 11 1 0.001883019 -0.000543236 0.000640021 12 1 0.000339735 -0.000499037 -0.000079255 13 1 -0.000666545 0.000037785 -0.000157691 14 1 -0.000849958 0.000009744 -0.000265936 15 1 -0.000850111 -0.000009093 -0.000266108 16 1 -0.000665042 -0.000037438 -0.000157222 ------------------------------------------------------------------- Cartesian Forces: Max 0.017201560 RMS 0.005009904 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 = 0.000000791 at pt 34 Maximum DWI gradient std dev = 0.003429906 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 2.11617 # 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 0.551144 1.468827 0.547487 2 6 0 1.273710 0.726949 -0.279902 3 6 0 1.273311 -0.727589 -0.279723 4 6 0 0.550323 -1.468857 0.547844 5 6 0 -1.724767 -0.659118 -0.281743 6 6 0 -1.724736 0.659740 -0.281288 7 1 0 0.480920 2.533462 0.432628 8 1 0 0.068118 1.061232 1.409434 9 1 0 1.795731 1.203596 -1.089370 10 1 0 1.795062 -1.204727 -1.089076 11 1 0 0.479507 -2.533483 0.433256 12 1 0 0.067517 -1.060773 1.409683 13 1 0 -1.450385 -1.223525 -1.148465 14 1 0 -2.077754 -1.227771 0.557007 15 1 0 -2.077613 1.227823 0.557897 16 1 0 -1.450375 1.224732 -1.147634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325540 0.000000 3 C 2.455615 1.454538 0.000000 4 C 2.937684 2.455609 1.325540 0.000000 5 C 3.224212 3.303339 2.998861 2.553415 0.000000 6 C 2.553649 2.999200 3.303479 3.224016 1.318857 7 H 1.073113 2.097547 3.430712 4.004579 3.945624 8 H 1.068832 2.102155 2.739640 2.715919 3.005681 9 H 2.073318 1.074680 2.158223 3.372465 4.063973 10 H 3.372471 2.158227 1.074680 2.073318 3.652215 11 H 4.004580 3.430710 2.097550 1.073114 2.980485 12 H 2.715908 2.739626 2.102153 1.068832 2.496904 13 H 3.759140 3.461133 2.901584 2.634481 1.070070 14 H 3.766011 3.969088 3.489976 2.639128 1.073065 15 H 2.639802 3.490580 3.969123 3.765400 2.095243 16 H 2.634216 2.901962 3.461689 3.759370 2.091399 6 7 8 9 10 6 C 0.000000 7 H 2.980844 0.000000 8 H 2.496811 1.814392 0.000000 9 H 3.652735 2.411172 3.041207 0.000000 10 H 4.064202 4.244598 3.789388 2.408323 0.000000 11 H 3.945368 5.066945 3.747551 4.244597 2.411177 12 H 3.005282 3.747541 2.122005 3.789375 3.041207 13 H 2.091399 4.510516 3.750842 4.053602 3.246046 14 H 2.095246 4.550732 3.251297 4.860658 4.208186 15 H 1.073067 2.875148 2.314525 4.209142 4.860806 16 H 1.070068 2.817783 2.978448 3.246698 4.054450 11 12 13 14 15 11 H 0.000000 12 H 1.814392 0.000000 13 H 2.818211 2.979033 0.000000 14 H 2.873983 2.314547 1.817208 0.000000 15 H 4.549925 3.250353 3.051917 2.455595 0.000000 16 H 4.510858 3.750653 2.448258 3.051914 1.817216 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): 4.2261431 3.1875656 2.1309615 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 222.1121700731 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= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000507 0.000000 0.000068 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723778. 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) = -231.626742716 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0011 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=4699987. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.81D-02 7.29D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-03 1.85D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.59D-10 6.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-12 3.73D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.62D-14 2.27D-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 0.013113483 0.005271388 0.004755047 2 6 0.002099952 0.001210251 0.000105785 3 6 0.002101283 -0.001210419 0.000107394 4 6 0.013115911 -0.005278590 0.004758768 5 6 -0.016095552 0.000417973 -0.004989231 6 6 -0.016090343 -0.000410155 -0.004987529 7 1 0.001825943 0.000482175 0.000606668 8 1 0.000392955 0.000502653 -0.000011131 9 1 0.000305955 -0.000073348 -0.000013959 10 1 0.000306387 0.000073320 -0.000013760 11 1 0.001826374 -0.000483126 0.000606960 12 1 0.000392952 -0.000503112 -0.000010867 13 1 -0.000730109 0.000028339 -0.000180081 14 1 -0.000918073 0.000009396 -0.000277137 15 1 -0.000918197 -0.000008794 -0.000277249 16 1 -0.000728922 -0.000027951 -0.000179679 ------------------------------------------------------------------- Cartesian Forces: Max 0.016095552 RMS 0.004647151 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 = 0.000000406 at pt 34 Maximum DWI gradient std dev = 0.002910595 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 2.38075 # 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 0.566616 1.474924 0.552984 2 6 0 1.276333 0.728301 -0.279730 3 6 0 1.275936 -0.728941 -0.279549 4 6 0 0.565798 -1.474963 0.553346 5 6 0 -1.743865 -0.658563 -0.287588 6 6 0 -1.743828 0.659194 -0.287131 7 1 0 0.506868 2.540535 0.441043 8 1 0 0.073708 1.068151 1.409936 9 1 0 1.800306 1.202527 -1.089441 10 1 0 1.799643 -1.203658 -1.089144 11 1 0 0.505460 -2.540569 0.441676 12 1 0 0.073106 -1.067697 1.410189 13 1 0 -1.461056 -1.223426 -1.151439 14 1 0 -2.091334 -1.227797 0.553158 15 1 0 -2.091195 1.227857 0.554046 16 1 0 -1.461031 1.224640 -1.150603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324597 0.000000 3 C 2.460339 1.457241 0.000000 4 C 2.949887 2.460334 1.324597 0.000000 5 C 3.255249 3.323409 3.020631 2.590023 0.000000 6 C 2.590244 3.020961 3.323545 3.255058 1.317757 7 H 1.073139 2.096612 3.435140 4.017500 3.978810 8 H 1.069014 2.101613 2.743948 2.728246 3.027655 9 H 2.072137 1.074742 2.159040 3.375160 4.082618 10 H 3.375165 2.159043 1.074742 2.072137 3.673700 11 H 4.017501 3.435139 2.096615 1.073139 3.022124 12 H 2.728237 2.743937 2.101611 1.069014 2.520163 13 H 3.781218 3.473099 2.914762 2.660395 1.070182 14 H 3.790699 3.982612 3.504392 2.668603 1.073134 15 H 2.669270 3.504994 3.982651 3.790099 2.094651 16 H 2.660113 2.915121 3.473643 3.781446 2.090752 6 7 8 9 10 6 C 0.000000 7 H 3.022468 0.000000 8 H 2.520064 1.815020 0.000000 9 H 3.674208 2.409487 3.040737 0.000000 10 H 4.082846 4.246377 3.792805 2.406184 0.000000 11 H 3.978560 5.081104 3.761223 4.246376 2.409492 12 H 3.027259 3.761214 2.135848 3.792794 3.040737 13 H 2.090753 4.536092 3.763970 4.065166 3.261355 14 H 2.094655 4.578597 3.269993 4.873342 4.223440 15 H 1.073136 2.913044 2.333422 4.224391 4.873496 16 H 1.070181 2.852637 2.989360 3.261985 4.066005 11 12 13 14 15 11 H 0.000000 12 H 1.815020 0.000000 13 H 2.853080 2.989957 0.000000 14 H 2.911896 2.333439 1.817393 0.000000 15 H 4.577803 3.269059 3.051973 2.455654 0.000000 16 H 4.536434 3.763780 2.448066 3.051971 1.817401 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): 4.2010614 3.1346987 2.1036860 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 221.3323466001 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= 5.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000484 0.000000 0.000082 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=4723718. 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) = -231.629257152 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0012 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=4699903. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.79D-02 7.40D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-03 1.87D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.52D-10 6.72D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.09D-12 4.05D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012020018 0.004685507 0.004249931 2 6 0.002188726 0.000965880 0.000161851 3 6 0.002189945 -0.000966300 0.000163147 4 6 0.012021993 -0.004691945 0.004253134 5 6 -0.014980586 0.000286097 -0.004548888 6 6 -0.014976590 -0.000278857 -0.004547480 7 1 0.001728069 0.000418032 0.000558777 8 1 0.000424146 0.000489032 0.000035970 9 1 0.000321040 -0.000077611 0.000006450 10 1 0.000321418 0.000077557 0.000006610 11 1 0.001728458 -0.000418912 0.000559059 12 1 0.000424123 -0.000489445 0.000036213 13 1 -0.000758928 0.000021410 -0.000189547 14 1 -0.000946866 0.000009148 -0.000277972 15 1 -0.000946973 -0.000008589 -0.000278046 16 1 -0.000757995 -0.000021005 -0.000189209 ------------------------------------------------------------------- Cartesian Forces: Max 0.014980586 RMS 0.004286757 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 = 0.000000167 at pt 33 Maximum DWI gradient std dev = 0.002609718 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 2.64535 # 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 0.581900 1.480742 0.558286 2 6 0 1.279284 0.729462 -0.279471 3 6 0 1.278888 -0.730103 -0.279289 4 6 0 0.581085 -1.480789 0.558652 5 6 0 -1.763038 -0.658138 -0.293332 6 6 0 -1.762998 0.658778 -0.292874 7 1 0 0.533144 2.547243 0.449313 8 1 0 0.080173 1.075358 1.411021 9 1 0 1.805386 1.201330 -1.089260 10 1 0 1.804729 -1.202462 -1.088961 11 1 0 0.531741 -2.547291 0.449950 12 1 0 0.079572 -1.074910 1.411277 13 1 0 -1.472871 -1.223352 -1.154659 14 1 0 -2.106228 -1.227781 0.548987 15 1 0 -2.106091 1.227848 0.549874 16 1 0 -1.472831 1.224573 -1.153819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323859 0.000000 3 C 2.464783 1.459565 0.000000 4 C 2.961531 2.464780 1.323859 0.000000 5 C 3.286152 3.343853 3.042810 2.626318 0.000000 6 C 2.626527 3.043132 3.343986 3.285965 1.316916 7 H 1.073162 2.095753 3.439184 4.029800 4.012286 8 H 1.069216 2.101255 2.748409 2.740681 3.050780 9 H 2.071086 1.074803 2.159557 3.377616 4.101802 10 H 3.377620 2.159560 1.074803 2.071086 3.695711 11 H 4.029801 3.439183 2.095755 1.073162 3.063883 12 H 2.740672 2.748399 2.101253 1.069216 2.544524 13 H 3.803733 3.486229 2.929462 2.687088 1.070303 14 H 3.816047 3.997353 3.520332 2.699214 1.073207 15 H 2.699875 3.520932 3.997395 3.815456 2.094189 16 H 2.686791 2.929805 3.486763 3.803959 2.090277 6 7 8 9 10 6 C 0.000000 7 H 3.064213 0.000000 8 H 2.544420 1.815629 0.000000 9 H 3.696209 2.407756 3.040335 0.000000 10 H 4.102029 4.247765 3.796376 2.403793 0.000000 11 H 4.012043 5.094534 3.775070 4.247764 2.407760 12 H 3.050388 3.775062 2.150268 3.796366 3.040334 13 H 2.090278 4.562259 3.778720 4.078030 3.278325 14 H 2.094192 4.607279 3.290578 4.887245 4.240177 15 H 1.073209 2.952368 2.354693 4.241123 4.887403 16 H 1.070302 2.888498 3.002081 3.278936 4.078861 11 12 13 14 15 11 H 0.000000 12 H 1.815630 0.000000 13 H 2.888954 3.002689 0.000000 14 H 2.951237 2.354705 1.817573 0.000000 15 H 4.606498 3.289656 3.052013 2.455629 0.000000 16 H 4.562602 3.778530 2.447925 3.052011 1.817580 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): 4.1773451 3.0821383 2.0765901 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 220.5555713365 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= 5.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000453 0.000000 0.000086 Rot= 1.000000 0.000000 -0.000012 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=4723718. 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) = -231.631583777 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0012 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=4699903. 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 7.52D-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= 1.97D-03 1.88D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.58D-10 6.94D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.17D-12 4.27D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.44D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-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 0.010966204 0.004116238 0.003772167 2 6 0.002265269 0.000773571 0.000222502 3 6 0.002266387 -0.000774179 0.000223559 4 6 0.010967824 -0.004121994 0.003774899 5 6 -0.013890309 0.000194520 -0.004125309 6 6 -0.013887276 -0.000187837 -0.004124166 7 1 0.001602620 0.000355085 0.000502522 8 1 0.000440204 0.000462623 0.000068035 9 1 0.000323161 -0.000078652 0.000018951 10 1 0.000323496 0.000078581 0.000019083 11 1 0.001602976 -0.000355885 0.000502785 12 1 0.000440163 -0.000462998 0.000068251 13 1 -0.000762532 0.000016433 -0.000189965 14 1 -0.000948143 0.000008741 -0.000271789 15 1 -0.000948240 -0.000008220 -0.000271841 16 1 -0.000761803 -0.000016028 -0.000189684 ------------------------------------------------------------------- Cartesian Forces: Max 0.013890309 RMS 0.003938460 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 = 0.000000016 at pt 33 Maximum DWI gradient std dev = 0.002443969 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 2.90995 # 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 0.597010 1.486258 0.563391 2 6 0 1.282597 0.730469 -0.279110 3 6 0 1.282203 -0.731110 -0.278926 4 6 0 0.596196 -1.486312 0.563761 5 6 0 -1.782321 -0.657811 -0.298978 6 6 0 -1.782276 0.658460 -0.298518 7 1 0 0.559392 2.553521 0.457305 8 1 0 0.087426 1.082699 1.412594 9 1 0 1.810862 1.200037 -1.088907 10 1 0 1.810211 -1.201171 -1.088606 11 1 0 0.557995 -2.553582 0.457946 12 1 0 0.086824 -1.082257 1.412854 13 1 0 -1.485634 -1.223296 -1.158058 14 1 0 -2.122256 -1.227735 0.544562 15 1 0 -2.122121 1.227812 0.545448 16 1 0 -1.485583 1.224524 -1.157214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323275 0.000000 3 C 2.468949 1.461579 0.000000 4 C 2.972570 2.468946 1.323275 0.000000 5 C 3.316915 3.364734 3.065466 2.662344 0.000000 6 C 2.662544 3.065780 3.364866 3.316731 1.316271 7 H 1.073182 2.094958 3.442861 4.041403 4.045767 8 H 1.069429 2.101038 2.752932 2.753032 3.074867 9 H 2.070134 1.074864 2.159834 3.379822 4.121475 10 H 3.379826 2.159836 1.074864 2.070134 3.718203 11 H 4.041403 3.442860 2.094961 1.073182 3.105473 12 H 2.753024 2.752923 2.101036 1.069430 2.569869 13 H 3.826549 3.500407 2.945512 2.714379 1.070428 14 H 3.841942 4.013231 3.537670 2.730790 1.073280 15 H 2.731444 3.538270 4.013277 3.841361 2.093822 16 H 2.714071 2.945841 3.500933 3.826773 2.089930 6 7 8 9 10 6 C 0.000000 7 H 3.105790 0.000000 8 H 2.569761 1.816217 0.000000 9 H 3.718692 2.406007 3.039985 0.000000 10 H 4.121702 4.248776 3.800006 2.401208 0.000000 11 H 4.045531 5.107102 3.788842 4.248775 2.406010 12 H 3.074480 3.788835 2.164956 3.799998 3.039984 13 H 2.089931 4.588668 3.794784 4.091970 3.296650 14 H 2.093825 4.636458 3.312746 4.902217 4.258197 15 H 1.073282 2.992622 2.378045 4.259137 4.902379 16 H 1.070427 2.924863 3.016353 3.297244 4.092794 11 12 13 14 15 11 H 0.000000 12 H 1.816217 0.000000 13 H 2.925329 3.016969 0.000000 14 H 2.991507 2.378052 1.817752 0.000000 15 H 4.635689 3.311835 3.052045 2.455547 0.000000 16 H 4.589013 3.794595 2.447821 3.052044 1.817759 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): 4.1550709 3.0299316 2.0497008 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 219.7844172011 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= 5.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000415 0.000000 0.000084 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=4723718. 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) = -231.633725908 A.U. after 10 cycles NFock= 10 Conv=0.38D-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=4699903. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.76D-02 7.62D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-03 1.89D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 1.75D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.55D-10 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 4.39D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 298 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009964037 0.003575858 0.003329858 2 6 0.002332192 0.000622058 0.000280214 3 6 0.002333223 -0.000622808 0.000281090 4 6 0.009965385 -0.003581007 0.003332171 5 6 -0.012842851 0.000130393 -0.003724898 6 6 -0.012840578 -0.000124235 -0.003723986 7 1 0.001461031 0.000296605 0.000442916 8 1 0.000445850 0.000427386 0.000089567 9 1 0.000316194 -0.000076861 0.000025297 10 1 0.000316495 0.000076779 0.000025410 11 1 0.001461356 -0.000297322 0.000443155 12 1 0.000445796 -0.000427729 0.000089755 13 1 -0.000748422 0.000012891 -0.000184235 14 1 -0.000930880 0.000008137 -0.000261135 15 1 -0.000930971 -0.000007650 -0.000261174 16 1 -0.000747858 -0.000012497 -0.000184007 ------------------------------------------------------------------- Cartesian Forces: Max 0.012842851 RMS 0.003607549 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 = 0.000000081 at pt 15 Maximum DWI gradient std dev = 0.002347253 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 3.17454 # 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 0.611948 1.491450 0.568302 2 6 0 1.286311 0.731348 -0.278635 3 6 0 1.285918 -0.731990 -0.278449 4 6 0 0.611137 -1.491512 0.568674 5 6 0 -1.801740 -0.657558 -0.304528 6 6 0 -1.801692 0.658217 -0.304067 7 1 0 0.585302 2.559324 0.464916 8 1 0 0.095412 1.090032 1.414587 9 1 0 1.816648 1.198681 -1.088449 10 1 0 1.816002 -1.199816 -1.088146 11 1 0 0.583911 -2.559398 0.465562 12 1 0 0.094809 -1.089596 1.414850 13 1 0 -1.499193 -1.223254 -1.161580 14 1 0 -2.139293 -1.227671 0.539932 15 1 0 -2.139160 1.227756 0.540817 16 1 0 -1.499133 1.224490 -1.160732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322808 0.000000 3 C 2.472835 1.463338 0.000000 4 C 2.982963 2.472832 1.322808 0.000000 5 C 3.347530 3.386117 3.088666 2.698136 0.000000 6 C 2.698326 3.088974 3.386248 3.347350 1.315774 7 H 1.073197 2.094225 3.446187 4.052247 4.079013 8 H 1.069647 2.100927 2.757434 2.765124 3.099776 9 H 2.069260 1.074922 2.159923 3.381783 4.141604 10 H 3.381786 2.159925 1.074922 2.069260 3.741144 11 H 4.052248 3.446187 2.094227 1.073198 3.146644 12 H 2.765118 2.757427 2.100925 1.069647 2.596115 13 H 3.849549 3.515550 2.962786 2.742121 1.070554 14 H 3.868301 4.030207 3.556335 2.763205 1.073352 15 H 2.763853 3.556933 4.030256 3.867729 2.093530 16 H 2.741803 2.963103 3.516070 3.849772 2.089679 6 7 8 9 10 6 C 0.000000 7 H 3.146949 0.000000 8 H 2.596005 1.816779 0.000000 9 H 3.741623 2.404268 3.039678 0.000000 10 H 4.141832 4.249442 3.803617 2.398497 0.000000 11 H 4.078784 5.118722 3.802318 4.249441 2.404271 12 H 3.099393 3.802312 2.179628 3.803610 3.039678 13 H 2.089681 4.615031 3.811915 4.106814 3.316090 14 H 2.093533 4.665874 3.336267 4.918158 4.277355 15 H 1.073354 3.033402 2.403280 4.278290 4.918326 16 H 1.070553 2.961314 3.031982 3.316669 4.107632 11 12 13 14 15 11 H 0.000000 12 H 1.816779 0.000000 13 H 2.961789 3.032605 0.000000 14 H 3.032304 2.403281 1.817935 0.000000 15 H 4.665117 3.335367 3.052076 2.455428 0.000000 16 H 4.615378 3.811727 2.447745 3.052074 1.817942 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): 4.1342898 2.9781082 2.0230361 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 219.0205829824 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= 5.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000371 0.000000 0.000077 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723628. 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) = -231.635690405 A.U. after 10 cycles NFock= 10 Conv=0.34D-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=4699777. 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= 4.74D-02 7.72D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.95D-03 1.90D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-05 1.75D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-10 6.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.25D-12 4.41D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009020487 0.003071179 0.002926350 2 6 0.002388920 0.000502007 0.000330277 3 6 0.002389877 -0.000502863 0.000331016 4 6 0.009021629 -0.003075787 0.002928293 5 6 -0.011847927 0.000085312 -0.003350879 6 6 -0.011846250 -0.000079645 -0.003350167 7 1 0.001312531 0.000244357 0.000383744 8 1 0.000444032 0.000386461 0.000103522 9 1 0.000303352 -0.000072711 0.000027244 10 1 0.000303625 0.000072626 0.000027343 11 1 0.001312830 -0.000244992 0.000383957 12 1 0.000443969 -0.000386778 0.000103681 13 1 -0.000722168 0.000010371 -0.000174427 14 1 -0.000901543 0.000007401 -0.000247839 15 1 -0.000901629 -0.000006945 -0.000247872 16 1 -0.000721737 -0.000009993 -0.000174244 ------------------------------------------------------------------- Cartesian Forces: Max 0.011847927 RMS 0.003296868 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 = 0.000000140 at pt 68 Maximum DWI gradient std dev = 0.002272926 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 3.43914 # 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 0.626712 1.496297 0.573018 2 6 0 1.290463 0.732121 -0.278040 3 6 0 1.290072 -0.732765 -0.277854 4 6 0 0.625902 -1.496367 0.573394 5 6 0 -1.821318 -0.657363 -0.309979 6 6 0 -1.821268 0.658031 -0.309517 7 1 0 0.610612 2.564627 0.472077 8 1 0 0.104091 1.097224 1.416947 9 1 0 1.822679 1.197297 -1.087938 10 1 0 1.822037 -1.198433 -1.087633 11 1 0 0.609226 -2.564714 0.472727 12 1 0 0.103486 -1.096794 1.417213 13 1 0 -1.513420 -1.223222 -1.165173 14 1 0 -2.157251 -1.227596 0.535132 15 1 0 -2.157119 1.227690 0.536016 16 1 0 -1.513352 1.224465 -1.164322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322434 0.000000 3 C 2.476439 1.464886 0.000000 4 C 2.992665 2.476437 1.322434 0.000000 5 C 3.377985 3.408059 3.112469 2.733708 0.000000 6 C 2.733891 3.112771 3.408189 3.377810 1.315394 7 H 1.073208 2.093549 3.449182 4.062286 4.111826 8 H 1.069863 2.100895 2.761840 2.776794 3.125388 9 H 2.068457 1.074977 2.159871 3.383507 4.162174 10 H 3.383510 2.159873 1.074977 2.068457 3.764510 11 H 4.062287 3.449182 2.093551 1.073208 3.187187 12 H 2.776788 2.761834 2.100894 1.069864 2.623197 13 H 3.872630 3.531591 2.981183 2.770185 1.070679 14 H 3.895058 4.048267 3.576288 2.796362 1.073419 15 H 2.797005 3.576884 4.048320 3.894495 2.093297 16 H 2.769859 2.981489 3.532105 3.872854 2.089503 6 7 8 9 10 6 C 0.000000 7 H 3.187481 0.000000 8 H 2.623085 1.817310 0.000000 9 H 3.764982 2.402570 3.039409 0.000000 10 H 4.162403 4.249808 3.807139 2.395730 0.000000 11 H 4.111604 5.129341 3.815298 4.249807 2.402573 12 H 3.125009 3.815293 2.194018 3.807132 3.039408 13 H 2.089505 4.641110 3.829903 4.122430 3.336451 14 H 2.093300 4.695316 3.360960 4.935007 4.297552 15 H 1.073421 3.074382 2.430254 4.298481 4.935180 16 H 1.070678 2.997509 3.048814 3.337016 4.123244 11 12 13 14 15 11 H 0.000000 12 H 1.817310 0.000000 13 H 2.997990 3.049441 0.000000 14 H 3.073300 2.430249 1.818124 0.000000 15 H 4.694571 3.360070 3.052108 2.455286 0.000000 16 H 4.641460 3.829717 2.447687 3.052106 1.818130 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): 4.1150399 2.9266953 1.9966125 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2653406402 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= 6.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000319 0.000000 0.000065 Rot= 1.000000 0.000000 -0.000016 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=4723628. 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) = -231.637486501 A.U. after 9 cycles NFock= 9 Conv=0.94D-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=4699777. 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= 4.72D-02 7.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.94D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-05 1.75D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.32D-10 6.67D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.23D-12 4.33D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-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 0.008139759 0.002606131 0.002562411 2 6 0.002433337 0.000406131 0.000369890 3 6 0.002434231 -0.000407066 0.000370525 4 6 0.008140748 -0.002610254 0.002564031 5 6 -0.010910568 0.000053689 -0.003004690 6 6 -0.010909354 -0.000048477 -0.003004150 7 1 0.001164378 0.000199025 0.000327775 8 1 0.000436488 0.000342388 0.000111752 9 1 0.000287230 -0.000066740 0.000026385 10 1 0.000287479 0.000066653 0.000026475 11 1 0.001164652 -0.000199581 0.000327961 12 1 0.000436420 -0.000342682 0.000111881 13 1 -0.000687815 0.000008566 -0.000161990 14 1 -0.000864708 0.000006621 -0.000233189 15 1 -0.000864789 -0.000006194 -0.000233219 16 1 -0.000687489 -0.000008209 -0.000161847 ------------------------------------------------------------------- Cartesian Forces: Max 0.010910568 RMS 0.003007846 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 = 0.000000177 at pt 68 Maximum DWI gradient std dev = 0.002192388 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 3.70374 # 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 0.641292 1.500778 0.577544 2 6 0 1.295086 0.732805 -0.277327 3 6 0 1.294697 -0.733450 -0.277140 4 6 0 0.640484 -1.500855 0.577922 5 6 0 -1.841067 -0.657214 -0.315330 6 6 0 -1.841015 0.657891 -0.314867 7 1 0 0.635105 2.569417 0.478744 8 1 0 0.113423 1.104149 1.419626 9 1 0 1.828912 1.195920 -1.087415 10 1 0 1.828276 -1.197059 -1.087108 11 1 0 0.633725 -2.569516 0.479398 12 1 0 0.112817 -1.103725 1.419894 13 1 0 -1.528205 -1.223196 -1.168794 14 1 0 -2.176066 -1.227514 0.530187 15 1 0 -2.175936 1.227617 0.531070 16 1 0 -1.528130 1.224447 -1.167941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322133 0.000000 3 C 2.479758 1.466255 0.000000 4 C 3.001632 2.479756 1.322133 0.000000 5 C 3.408263 3.430605 3.136923 2.769066 0.000000 6 C 2.769243 3.137220 3.430735 3.408093 1.315105 7 H 1.073215 2.092932 3.451863 4.071483 4.144048 8 H 1.070075 2.100922 2.766079 2.787885 3.151587 9 H 2.067720 1.075029 2.159723 3.385011 4.183177 10 H 3.385014 2.159724 1.075029 2.067720 3.788292 11 H 4.071484 3.451862 2.092934 1.073215 3.226932 12 H 2.787880 2.766073 2.100921 1.070075 2.651044 13 H 3.895696 3.548468 3.000612 2.798451 1.070803 14 H 3.922158 4.067410 3.597509 2.830185 1.073483 15 H 2.830822 3.598103 4.067467 3.921604 2.093112 16 H 2.798119 3.000909 3.548978 3.895921 2.089383 6 7 8 9 10 6 C 0.000000 7 H 3.227216 0.000000 8 H 2.650932 1.817807 0.000000 9 H 3.788756 2.400942 3.039174 0.000000 10 H 4.183407 4.249928 3.810511 2.392979 0.000000 11 H 4.143833 5.138933 3.827605 4.249928 2.400945 12 H 3.151213 3.827600 2.207874 3.810505 3.039173 13 H 2.089385 4.666712 3.848557 4.138717 3.357577 14 H 2.093114 4.724618 3.386667 4.952728 4.318718 15 H 1.073485 3.115304 2.458849 4.319642 4.952906 16 H 1.070802 3.033167 3.066703 3.358129 4.139528 11 12 13 14 15 11 H 0.000000 12 H 1.817807 0.000000 13 H 3.033654 3.067333 0.000000 14 H 3.114237 2.458838 1.818318 0.000000 15 H 4.723884 3.385787 3.052143 2.455131 0.000000 16 H 4.667065 3.848374 2.447643 3.052142 1.818324 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): 4.0973513 2.8757263 1.9704487 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 217.5197871185 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= 6.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000263 0.000000 0.000052 Rot= 1.000000 0.000000 -0.000018 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=4723546. 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) = -231.639124955 A.U. after 9 cycles NFock= 9 Conv=0.81D-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=4699675. 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= 4.71D-02 7.90D-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= 1.94D-03 1.91D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-05 1.75D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.17D-10 6.34D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.18D-12 4.23D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 296 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007324283 0.002183047 0.002237377 2 6 0.002462898 0.000328881 0.000397665 3 6 0.002463741 -0.000329872 0.000398220 4 6 0.007325159 -0.002186737 0.002238716 5 6 -0.010033054 0.000031619 -0.002686693 6 6 -0.010032198 -0.000026828 -0.002686298 7 1 0.001022070 0.000160551 0.000276902 8 1 0.000424314 0.000297301 0.000115412 9 1 0.000269818 -0.000059507 0.000024033 10 1 0.000270048 0.000059421 0.000024117 11 1 0.001022322 -0.000161035 0.000277063 12 1 0.000424243 -0.000297574 0.000115515 13 1 -0.000648312 0.000007267 -0.000147959 14 1 -0.000823592 0.000005881 -0.000218095 15 1 -0.000823669 -0.000005480 -0.000218125 16 1 -0.000648070 -0.000006934 -0.000147850 ------------------------------------------------------------------- Cartesian Forces: Max 0.010033054 RMS 0.002741008 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 = 0.000000199 at pt 68 Maximum DWI gradient std dev = 0.002094703 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 3.96833 # 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 0.655676 1.504871 0.581882 2 6 0 1.300207 0.733411 -0.276501 3 6 0 1.299819 -0.734059 -0.276312 4 6 0 0.654870 -1.504955 0.582263 5 6 0 -1.860994 -0.657101 -0.320577 6 6 0 -1.860941 0.657788 -0.320113 7 1 0 0.658616 2.573694 0.484907 8 1 0 0.123358 1.110692 1.422572 9 1 0 1.835328 1.194587 -1.086903 10 1 0 1.834698 -1.195728 -1.086594 11 1 0 0.657241 -2.573804 0.485565 12 1 0 0.122751 -1.110274 1.422843 13 1 0 -1.543441 -1.223174 -1.172398 14 1 0 -2.195692 -1.227428 0.525116 15 1 0 -2.195565 1.227541 0.525998 16 1 0 -1.543361 1.224433 -1.171542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321889 0.000000 3 C 2.482785 1.467470 0.000000 4 C 3.009826 2.482784 1.321889 0.000000 5 C 3.438340 3.453789 3.162060 2.804202 0.000000 6 C 2.804372 3.162352 3.453919 3.438174 1.314890 7 H 1.073217 2.092372 3.454247 4.079812 4.175557 8 H 1.070280 2.100991 2.770085 2.798255 3.178257 9 H 2.067050 1.075077 2.159515 3.386314 4.204617 10 H 3.386316 2.159516 1.075077 2.067050 3.812484 11 H 4.079812 3.454247 2.092374 1.073217 3.265750 12 H 2.798251 2.770080 2.100989 1.070280 2.679575 13 H 3.918653 3.566117 3.020982 2.826802 1.070924 14 H 3.949554 4.087638 3.619986 2.864610 1.073542 15 H 2.865242 3.620579 4.087699 3.949010 2.092965 16 H 2.826465 3.021271 3.566623 3.918879 2.089308 6 7 8 9 10 6 C 0.000000 7 H 3.266024 0.000000 8 H 2.679462 1.818266 0.000000 9 H 3.812941 2.399410 3.038970 0.000000 10 H 4.204849 4.249862 3.813682 2.390316 0.000000 11 H 4.175350 5.147498 3.839079 4.249861 2.399413 12 H 3.177888 3.839075 2.220966 3.813677 3.038970 13 H 2.089310 4.691686 3.867689 4.155593 3.379340 14 H 2.092967 4.753653 3.413243 4.971306 4.340813 15 H 1.073543 3.155973 2.488957 4.341732 4.971489 16 H 1.070923 3.068066 3.085502 3.379880 4.156402 11 12 13 14 15 11 H 0.000000 12 H 1.818266 0.000000 13 H 3.068558 3.086133 0.000000 14 H 3.154920 2.488939 1.818517 0.000000 15 H 4.752932 3.412374 3.052182 2.454969 0.000000 16 H 4.692043 3.867508 2.447607 3.052181 1.818523 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): 4.0812447 2.8252453 1.9445667 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7849601414 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= 6.12D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000204 0.000000 0.000037 Rot= 1.000000 0.000000 -0.000019 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=4723492. 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) = -231.640617391 A.U. after 9 cycles NFock= 9 Conv=0.71D-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=4699611. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.70D-02 7.98D-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= 1.93D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.66D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.02D-10 5.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.11D-12 4.17D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006575171 0.001803277 0.001949520 2 6 0.002475400 0.000266246 0.000413422 3 6 0.002476200 -0.000267274 0.000413913 4 6 0.006575962 -0.001806579 0.001950614 5 6 -0.009215922 0.000016438 -0.002396569 6 6 -0.009215342 -0.000012036 -0.002396296 7 1 0.000889532 0.000128414 0.000232240 8 1 0.000408220 0.000252955 0.000115326 9 1 0.000252578 -0.000051576 0.000021227 10 1 0.000252791 0.000051493 0.000021306 11 1 0.000889764 -0.000128832 0.000232378 12 1 0.000408149 -0.000253210 0.000115403 13 1 -0.000605809 0.000006330 -0.000133067 14 1 -0.000780494 0.000005228 -0.000203200 15 1 -0.000780567 -0.000004851 -0.000203231 16 1 -0.000605632 -0.000006022 -0.000132987 ------------------------------------------------------------------- Cartesian Forces: Max 0.009215922 RMS 0.002496243 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 = 0.000000209 at pt 45 Maximum DWI gradient std dev = 0.001977054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.23293 # 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 0.669849 1.508560 0.586035 2 6 0 1.305840 0.733950 -0.275570 3 6 0 1.305454 -0.734600 -0.275380 4 6 0 0.669044 -1.508651 0.586418 5 6 0 -1.881097 -0.657018 -0.325713 6 6 0 -1.881042 0.657714 -0.325249 7 1 0 0.681033 2.577465 0.490581 8 1 0 0.133834 1.116752 1.425731 9 1 0 1.841925 1.193331 -1.086411 10 1 0 1.841300 -1.194474 -1.086100 11 1 0 0.679663 -2.577587 0.491242 12 1 0 0.133224 -1.116340 1.426003 13 1 0 -1.559026 -1.223155 -1.175941 14 1 0 -2.216096 -1.227341 0.519931 15 1 0 -2.215971 1.227463 0.520813 16 1 0 -1.558941 1.224423 -1.175084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321691 0.000000 3 C 2.485517 1.468550 0.000000 4 C 3.017211 2.485516 1.321691 0.000000 5 C 3.468189 3.477624 3.187892 2.839099 0.000000 6 C 2.839264 3.188181 3.477756 3.468028 1.314732 7 H 1.073217 2.091869 3.456352 4.087257 4.206271 8 H 1.070474 2.101085 2.773802 2.807782 3.205270 9 H 2.066448 1.075119 2.159280 3.387435 4.226505 10 H 3.387437 2.159281 1.075120 2.066448 3.837093 11 H 4.087258 3.456352 2.091871 1.073217 3.303557 12 H 2.807777 2.773797 2.101084 1.070474 2.708685 13 H 3.941409 3.584464 3.042194 2.855121 1.071041 14 H 3.977210 4.108956 3.643711 2.899585 1.073596 15 H 2.900211 3.644301 4.109021 3.976675 2.092849 16 H 2.854781 3.042476 3.584968 3.941637 2.089266 6 7 8 9 10 6 C 0.000000 7 H 3.303823 0.000000 8 H 2.708573 1.818685 0.000000 9 H 3.837543 2.397999 3.038798 0.000000 10 H 4.226740 4.249667 3.816609 2.387806 0.000000 11 H 4.206072 5.155051 3.849589 4.249666 2.398001 12 H 3.204906 3.849585 2.233092 3.816604 3.038798 13 H 2.089268 4.715916 3.887111 4.172995 3.401634 14 H 2.092851 4.782339 3.440554 4.990744 4.363815 15 H 1.073597 3.196255 2.520460 4.364728 4.990932 16 H 1.071040 3.102039 3.105047 3.402164 4.173802 11 12 13 14 15 11 H 0.000000 12 H 1.818685 0.000000 13 H 3.102534 3.105678 0.000000 14 H 3.195216 2.520435 1.818720 0.000000 15 H 4.781629 3.439695 3.052225 2.454805 0.000000 16 H 4.716277 3.886933 2.447577 3.052224 1.818725 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): 4.0667288 2.7753072 1.9189909 Standard basis: 3-21G (6D, 7F) 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0618626468 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= 6.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000143 0.000000 0.000023 Rot= 1.000000 0.000000 -0.000020 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=4723434. 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) = -231.641975763 A.U. after 9 cycles NFock= 9 Conv=0.63D-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=4699531. 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= 4.68D-02 8.05D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.93D-03 1.92D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.87D-10 6.14D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.04D-12 4.11D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005892243 0.001467347 0.001696427 2 6 0.002469475 0.000215224 0.000417982 3 6 0.002470239 -0.000216273 0.000418424 4 6 0.005892969 -0.001470303 0.001697312 5 6 -0.008458494 0.000006149 -0.002133495 6 6 -0.008458124 -0.000002106 -0.002133323 7 1 0.000769269 0.000101855 0.000194207 8 1 0.000388863 0.000210819 0.000112142 9 1 0.000236454 -0.000043464 0.000018662 10 1 0.000236654 0.000043383 0.000018738 11 1 0.000769482 -0.000102214 0.000194325 12 1 0.000388793 -0.000211056 0.000112196 13 1 -0.000561900 0.000005666 -0.000117843 14 1 -0.000737040 0.000004696 -0.000188967 15 1 -0.000737109 -0.000004342 -0.000189000 16 1 -0.000561775 -0.000005383 -0.000117787 ------------------------------------------------------------------- Cartesian Forces: Max 0.008458494 RMS 0.002272946 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 = 0.000000211 at pt 45 Maximum DWI gradient std dev = 0.001847145 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.49752 # 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 0.683795 1.511836 0.590006 2 6 0 1.311991 0.734429 -0.274547 3 6 0 1.311607 -0.735082 -0.274356 4 6 0 0.682993 -1.511934 0.590391 5 6 0 -1.901366 -0.656957 -0.330733 6 6 0 -1.901310 0.657664 -0.330269 7 1 0 0.702296 2.580746 0.495802 8 1 0 0.144768 1.122247 1.429040 9 1 0 1.848720 1.192179 -1.085934 10 1 0 1.848101 -1.193325 -1.085620 11 1 0 0.700933 -2.580878 0.496467 12 1 0 0.144157 -1.121842 1.429314 13 1 0 -1.574855 -1.223137 -1.179380 14 1 0 -2.237251 -1.227254 0.514641 15 1 0 -2.237129 1.227386 0.515521 16 1 0 -1.574767 1.224413 -1.178522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321530 0.000000 3 C 2.487953 1.469512 0.000000 4 C 3.023770 2.487952 1.321530 0.000000 5 C 3.497782 3.502110 3.214417 2.873737 0.000000 6 C 2.873898 3.214701 3.502243 3.497627 1.314621 7 H 1.073213 2.091423 3.458196 4.093818 4.236147 8 H 1.070657 2.101195 2.777183 2.816368 3.232497 9 H 2.065915 1.075157 2.159048 3.388394 4.248856 10 H 3.388396 2.159049 1.075157 2.065915 3.862130 11 H 4.093819 3.458196 2.091424 1.073213 3.340313 12 H 2.816364 2.777179 2.101194 1.070657 2.738256 13 H 3.963875 3.603425 3.064136 2.883292 1.071154 14 H 4.005097 4.131360 3.668670 2.935065 1.073645 15 H 2.935687 3.669259 4.131430 4.004571 2.092757 16 H 2.882951 3.064413 3.603928 3.964105 2.089251 6 7 8 9 10 6 C 0.000000 7 H 3.340570 0.000000 8 H 2.738146 1.819063 0.000000 9 H 3.862572 2.396725 3.038657 0.000000 10 H 4.249094 4.249397 3.819259 2.385505 0.000000 11 H 4.235955 5.161625 3.859035 4.249397 2.396727 12 H 3.232137 3.859031 2.244090 3.819254 3.038656 13 H 2.089252 4.739323 3.906634 4.190865 3.424370 14 H 2.092759 4.810629 3.468472 5.011053 4.387720 15 H 1.073647 3.236076 2.553234 4.388628 5.011247 16 H 1.071153 3.134966 3.125159 3.424891 4.191672 11 12 13 14 15 11 H 0.000000 12 H 1.819063 0.000000 13 H 3.135464 3.125788 0.000000 14 H 3.235051 2.553202 1.818926 0.000000 15 H 4.809932 3.467623 3.052271 2.454640 0.000000 16 H 4.739688 3.906459 2.447551 3.052270 1.818931 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): 4.0537955 2.7259760 1.8937464 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 215.3514296245 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= 6.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000082 0.000000 0.000010 Rot= 1.000000 0.000000 -0.000020 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=4723260. 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) = -231.643211913 A.U. after 9 cycles NFock= 9 Conv=0.56D-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=4699299. 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= 4.67D-02 8.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.92D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 1.13D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-10 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.96D-12 4.29D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.10D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005274106 0.001174971 0.001475122 2 6 0.002444808 0.000173594 0.000412968 3 6 0.002445542 -0.000174649 0.000413369 4 6 0.005274781 -0.001177616 0.001475827 5 6 -0.007759152 -0.000000708 -0.001896264 6 6 -0.007758942 0.000004422 -0.001896175 7 1 0.000662532 0.000080055 0.000162631 8 1 0.000366916 0.000172033 0.000106482 9 1 0.000221949 -0.000035611 0.000016737 10 1 0.000222137 0.000035534 0.000016812 11 1 0.000662729 -0.000080362 0.000162733 12 1 0.000366847 -0.000172252 0.000106515 13 1 -0.000517768 0.000005218 -0.000102657 14 1 -0.000694368 0.000004304 -0.000175722 15 1 -0.000694433 -0.000003971 -0.000175757 16 1 -0.000517684 -0.000004960 -0.000102621 ------------------------------------------------------------------- Cartesian Forces: Max 0.007759152 RMS 0.002070114 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= -0.0000000397 Current lowest Hessian eigenvalue = 0.0000008982 Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000206 at pt 45 Maximum DWI gradient std dev = 0.001716591 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.76211 # 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 0.697504 1.514696 0.593801 2 6 0 1.318653 0.734856 -0.273445 3 6 0 1.318271 -0.735512 -0.273254 4 6 0 0.696703 -1.514801 0.594187 5 6 0 -1.921787 -0.656915 -0.335631 6 6 0 -1.921731 0.657632 -0.335166 7 1 0 0.722397 2.583560 0.500622 8 1 0 0.156069 1.127122 1.432435 9 1 0 1.855741 1.191153 -1.085456 10 1 0 1.855128 -1.192301 -1.085140 11 1 0 0.721039 -2.583703 0.501290 12 1 0 0.155456 -1.126723 1.432709 13 1 0 -1.590824 -1.223121 -1.182671 14 1 0 -2.259140 -1.227166 0.509246 15 1 0 -2.259020 1.227309 0.510125 16 1 0 -1.590733 1.224405 -1.181812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321398 0.000000 3 C 2.490095 1.470368 0.000000 4 C 3.029497 2.490093 1.321398 0.000000 5 C 3.527099 3.527230 3.241612 2.908096 0.000000 6 C 2.908253 3.241892 3.527365 3.526948 1.314547 7 H 1.073207 2.091030 3.459796 4.099510 4.265174 8 H 1.070828 2.101310 2.780196 2.823951 3.259806 9 H 2.065452 1.075188 2.158839 3.389211 4.271687 10 H 3.389213 2.158839 1.075189 2.065453 3.887607 11 H 4.099510 3.459796 2.091032 1.073207 3.376015 12 H 2.823947 2.780193 2.101308 1.070828 2.768155 13 H 3.985968 3.622903 3.086687 2.911200 1.071262 14 H 4.033200 4.154846 3.694848 2.971020 1.073690 15 H 2.971637 3.695435 4.154920 4.032683 2.092685 16 H 2.910859 3.086959 3.623405 3.986200 2.089255 6 7 8 9 10 6 C 0.000000 7 H 3.376264 0.000000 8 H 2.768048 1.819400 0.000000 9 H 3.888043 2.395602 3.038545 0.000000 10 H 4.271929 4.249100 3.821610 2.383454 0.000000 11 H 4.264991 5.167263 3.867356 4.249099 2.395604 12 H 3.259450 3.867352 2.253845 3.821606 3.038544 13 H 2.089257 4.761858 3.926074 4.209154 3.447470 14 H 2.092687 4.838520 3.496883 5.032255 4.412537 15 H 1.073692 3.275417 2.587151 4.413439 5.032455 16 H 1.071261 3.166774 3.145643 3.447981 4.209961 11 12 13 14 15 11 H 0.000000 12 H 1.819400 0.000000 13 H 3.167274 3.146268 0.000000 14 H 3.274404 2.587112 1.819134 0.000000 15 H 4.837835 3.496044 3.052319 2.454476 0.000000 16 H 4.762228 3.925901 2.447526 3.052318 1.819139 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): 4.0424158 2.6773210 1.8688561 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 214.6544678097 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= 6.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000023 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000018 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=4723178. 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) = -231.644337230 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=4699197. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 8.19D-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= 1.92D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.63D-05 1.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.58D-10 6.97D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.88D-12 4.56D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004718190 0.000924995 0.001282261 2 6 0.002402164 0.000139657 0.000400513 3 6 0.002402872 -0.000140707 0.000400882 4 6 0.004718820 -0.000927364 0.001282815 5 6 -0.007115523 -0.000005222 -0.001683352 6 6 -0.007115434 0.000008635 -0.001683330 7 1 0.000569528 0.000062253 0.000136900 8 1 0.000343105 0.000137397 0.000098969 9 1 0.000209204 -0.000028356 0.000015596 10 1 0.000209383 0.000028282 0.000015670 11 1 0.000569710 -0.000062517 0.000136988 12 1 0.000343037 -0.000137600 0.000098983 13 1 -0.000474283 0.000004955 -0.000087756 14 1 -0.000653241 0.000004062 -0.000163683 15 1 -0.000653303 -0.000003748 -0.000163720 16 1 -0.000474230 -0.000004721 -0.000087736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007115523 RMS 0.001886439 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 = 0.000000197 at pt 45 Maximum DWI gradient std dev = 0.001598842 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 5.02671 # 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 0.710966 1.517149 0.597421 2 6 0 1.325811 0.735236 -0.272280 3 6 0 1.325431 -0.735895 -0.272087 4 6 0 0.710167 -1.517261 0.597810 5 6 0 -1.942343 -0.656888 -0.340401 6 6 0 -1.942287 0.657614 -0.339936 7 1 0 0.741368 2.585937 0.505099 8 1 0 0.167637 1.131347 1.435849 9 1 0 1.863023 1.190265 -1.084953 10 1 0 1.862417 -1.191415 -1.084635 11 1 0 0.740016 -2.586089 0.505770 12 1 0 0.167021 -1.130955 1.436123 13 1 0 -1.606824 -1.223105 -1.185771 14 1 0 -2.281752 -1.227079 0.503744 15 1 0 -2.281635 1.227233 0.504622 16 1 0 -1.606732 1.224397 -1.184911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321288 0.000000 3 C 2.491951 1.471132 0.000000 4 C 3.034410 2.491950 1.321288 0.000000 5 C 3.556121 3.552954 3.269443 2.942157 0.000000 6 C 2.942310 3.269720 3.553091 3.555975 1.314502 7 H 1.073199 2.090690 3.461173 4.104363 4.293377 8 H 1.070986 2.101422 2.782827 2.830507 3.287075 9 H 2.065060 1.075214 2.158668 3.389906 4.295014 10 H 3.389907 2.158669 1.075214 2.065060 3.913541 11 H 4.104364 3.461173 2.090691 1.073199 3.410699 12 H 2.830504 2.782824 2.101421 1.070985 2.798248 13 H 4.007607 3.642790 3.109713 2.938730 1.071365 14 H 4.061518 4.179403 3.722224 3.007430 1.073731 15 H 3.008043 3.722808 4.179483 4.061011 2.092629 16 H 2.938390 3.109981 3.643292 4.007843 2.089274 6 7 8 9 10 6 C 0.000000 7 H 3.410941 0.000000 8 H 2.798145 1.819696 0.000000 9 H 3.913969 2.394635 3.038462 0.000000 10 H 4.295260 4.248811 3.823656 2.381680 0.000000 11 H 4.293201 5.172026 3.874531 4.248811 2.394637 12 H 3.286723 3.874528 2.262302 3.823652 3.038461 13 H 2.089276 4.783497 3.945256 4.227808 3.470860 14 H 2.092631 4.866041 3.525691 5.054372 4.438284 15 H 1.073733 3.314306 2.622081 4.439179 5.054578 16 H 1.071364 3.197420 3.166295 3.471363 4.228617 11 12 13 14 15 11 H 0.000000 12 H 1.819696 0.000000 13 H 3.197921 3.166914 0.000000 14 H 3.313306 2.622033 1.819342 0.000000 15 H 4.865367 3.524863 3.052368 2.454313 0.000000 16 H 4.783872 3.945086 2.447502 3.052367 1.819347 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): 4.0325377 2.6294119 1.8443387 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 213.9715935611 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= 6.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000032 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000016 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=4723062. 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) = -231.645362396 A.U. after 9 cycles NFock= 9 Conv=0.46D-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=4699037. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 8.25D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.93D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.44D-10 7.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.80D-12 4.76D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004220872 0.000715379 0.001114348 2 6 0.002343244 0.000112070 0.000382941 3 6 0.002343928 -0.000113104 0.000383285 4 6 0.004221461 -0.000717503 0.001114774 5 6 -0.006524622 -0.000008207 -0.001492995 6 6 -0.006524623 0.000011342 -0.001493024 7 1 0.000489665 0.000047804 0.000116133 8 1 0.000318178 0.000107374 0.000090214 9 1 0.000198111 -0.000021927 0.000015204 10 1 0.000198283 0.000021856 0.000015277 11 1 0.000489834 -0.000048029 0.000116209 12 1 0.000318111 -0.000107561 0.000090212 13 1 -0.000432073 0.000004861 -0.000073281 14 1 -0.000614134 0.000003980 -0.000152992 15 1 -0.000614192 -0.000003684 -0.000153031 16 1 -0.000432042 -0.000004650 -0.000073274 ------------------------------------------------------------------- Cartesian Forces: Max 0.006524623 RMS 0.001720401 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 = 0.000000184 at pt 45 Maximum DWI gradient std dev = 0.001507925 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 5.29130 # 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 0.724177 1.519213 0.600871 2 6 0 1.333440 0.735575 -0.271062 3 6 0 1.333062 -0.736237 -0.270869 4 6 0 0.723380 -1.519332 0.601261 5 6 0 -1.963013 -0.656872 -0.345039 6 6 0 -1.962957 0.657608 -0.344574 7 1 0 0.759273 2.587911 0.509287 8 1 0 0.179369 1.134924 1.439218 9 1 0 1.870605 1.189519 -1.084400 10 1 0 1.870005 -1.190673 -1.084079 11 1 0 0.757928 -2.588072 0.509960 12 1 0 0.178750 -1.134539 1.439492 13 1 0 -1.622750 -1.223088 -1.188634 14 1 0 -2.305086 -1.226993 0.498127 15 1 0 -2.304971 1.227158 0.499003 16 1 0 -1.622657 1.224389 -1.187774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321196 0.000000 3 C 2.493537 1.471812 0.000000 4 C 3.038545 2.493537 1.321196 0.000000 5 C 3.584840 3.579243 3.297864 2.975907 0.000000 6 C 2.976057 3.298138 3.579382 3.584700 1.314480 7 H 1.073189 2.090397 3.462346 4.108429 4.320802 8 H 1.071130 2.101528 2.785076 2.836052 3.314197 9 H 2.064736 1.075235 2.158547 3.390494 4.318847 10 H 3.390496 2.158548 1.075235 2.064736 3.939942 11 H 4.108430 3.462346 2.090398 1.073189 3.444426 12 H 2.836049 2.785073 2.101527 1.071130 2.828403 13 H 4.028723 3.662971 3.133072 2.965773 1.071463 14 H 4.090065 4.205020 3.750775 3.044290 1.073769 15 H 3.044898 3.751357 4.205104 4.089568 2.092585 16 H 2.965434 3.133338 3.663474 4.028962 2.089304 6 7 8 9 10 6 C 0.000000 7 H 3.444660 0.000000 8 H 2.828304 1.819954 0.000000 9 H 3.940364 2.393824 3.038405 0.000000 10 H 4.319098 4.248557 3.825399 2.380192 0.000000 11 H 4.320634 5.175983 3.880586 4.248556 2.393825 12 H 3.313848 3.880583 2.269463 3.825395 3.038405 13 H 2.089305 4.804236 3.964021 4.246771 3.494470 14 H 2.092586 4.893252 3.554830 5.077431 4.464983 15 H 1.073770 3.352812 2.657904 4.465872 5.077644 16 H 1.071462 3.226887 3.186909 3.494964 4.247583 11 12 13 14 15 11 H 0.000000 12 H 1.819954 0.000000 13 H 3.227388 3.187521 0.000000 14 H 3.351825 2.657848 1.819549 0.000000 15 H 4.892591 3.554012 3.052417 2.454151 0.000000 16 H 4.804617 3.963854 2.447478 3.052416 1.819554 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): 4.0240860 2.5823151 1.8202069 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 213.3031892403 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= 6.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000083 0.000000 -0.000016 Rot= 1.000000 0.000000 -0.000012 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=4723062. 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) = -231.646297226 A.U. after 9 cycles NFock= 9 Conv=0.43D-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=4699037. 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= 4.65D-02 8.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-05 1.73D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.32D-10 7.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-12 5.00D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003777705 0.000543240 0.000967944 2 6 0.002270412 0.000089734 0.000362455 3 6 0.002271076 -0.000090743 0.000362778 4 6 0.003778252 -0.000545146 0.000968265 5 6 -0.005983010 -0.000010266 -0.001323257 6 6 -0.005983079 0.000013146 -0.001323326 7 1 0.000421815 0.000036175 0.000099350 8 1 0.000292850 0.000082102 0.000080776 9 1 0.000188412 -0.000016442 0.000015419 10 1 0.000188577 0.000016374 0.000015492 11 1 0.000421973 -0.000036369 0.000099417 12 1 0.000292783 -0.000082274 0.000080761 13 1 -0.000391571 0.000004935 -0.000059287 14 1 -0.000577291 0.000004071 -0.000143729 15 1 -0.000577346 -0.000003792 -0.000143769 16 1 -0.000391558 -0.000004746 -0.000059290 ------------------------------------------------------------------- Cartesian Forces: Max 0.005983079 RMS 0.001570371 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 = 0.000000170 at pt 45 Maximum DWI gradient std dev = 0.001459379 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 5.55590 # 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 0.737135 1.520917 0.604152 2 6 0 1.341509 0.735877 -0.269802 3 6 0 1.341134 -0.736543 -0.269607 4 6 0 0.736340 -1.521042 0.604542 5 6 0 -1.983777 -0.656865 -0.349539 6 6 0 -1.983722 0.657611 -0.349075 7 1 0 0.776199 2.589523 0.513230 8 1 0 0.191168 1.137880 1.442486 9 1 0 1.878518 1.188914 -1.083768 10 1 0 1.877926 -1.190070 -1.083444 11 1 0 0.774860 -2.589692 0.513907 12 1 0 0.190546 -1.137502 1.442759 13 1 0 -1.638494 -1.223071 -1.191217 14 1 0 -2.329146 -1.226907 0.492378 15 1 0 -2.329034 1.227084 0.493253 16 1 0 -1.638400 1.224380 -1.190357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321118 0.000000 3 C 2.494874 1.472419 0.000000 4 C 3.041960 2.494873 1.321118 0.000000 5 C 3.613257 3.606053 3.326826 3.009337 0.000000 6 C 3.009485 3.327096 3.606195 3.613122 1.314476 7 H 1.073178 2.090148 3.463336 4.111772 4.347513 8 H 1.071262 2.101623 2.786959 2.840639 3.341085 9 H 2.064475 1.075250 2.158477 3.390992 4.343192 10 H 3.390993 2.158478 1.075250 2.064475 3.966821 11 H 4.111773 3.463336 2.090149 1.073178 3.477274 12 H 2.840636 2.786956 2.101622 1.071261 2.858501 13 H 4.049251 3.683327 3.156621 2.992219 1.071555 14 H 4.118873 4.231684 3.780481 3.081607 1.073803 15 H 3.082212 3.781061 4.231774 4.118385 2.092550 16 H 2.991883 3.156884 3.683832 4.049494 2.089340 6 7 8 9 10 6 C 0.000000 7 H 3.477501 0.000000 8 H 2.858407 1.820177 0.000000 9 H 3.967235 2.393160 3.038373 0.000000 10 H 4.343448 4.248352 3.826855 2.378984 0.000000 11 H 4.347354 5.179215 3.885582 4.248351 2.393162 12 H 3.340739 3.885579 2.275381 3.826852 3.038373 13 H 2.089342 4.824081 3.982228 4.265981 3.518225 14 H 2.092551 4.920238 3.584258 5.101458 4.492664 15 H 1.073805 3.391034 2.694516 4.493545 5.101677 16 H 1.071555 3.255167 3.207282 3.518712 4.266796 11 12 13 14 15 11 H 0.000000 12 H 1.820177 0.000000 13 H 3.255668 3.207887 0.000000 14 H 3.390059 2.694451 1.819755 0.000000 15 H 4.919589 3.583449 3.052465 2.453991 0.000000 16 H 4.824467 3.982063 2.447452 3.052464 1.819759 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): 4.0169656 2.5360897 1.7964665 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 212.6493901302 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= 6.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000129 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000007 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=4722946. 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) = -231.647150591 A.U. after 9 cycles NFock= 9 Conv=0.39D-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=4698877. 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= 4.64D-02 8.37D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 1.72D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-07 1.15D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 7.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.66D-12 5.18D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003383709 0.000404981 0.000839862 2 6 0.002186400 0.000071729 0.000340895 3 6 0.002187046 -0.000072705 0.000341202 4 6 0.003384213 -0.000406694 0.000840095 5 6 -0.005486967 -0.000011851 -0.001172122 6 6 -0.005487085 0.000014499 -0.001172220 7 1 0.000364559 0.000026934 0.000085619 8 1 0.000267746 0.000061445 0.000071131 9 1 0.000179796 -0.000011931 0.000016063 10 1 0.000179957 0.000011865 0.000016137 11 1 0.000364707 -0.000027101 0.000085678 12 1 0.000267678 -0.000061602 0.000071104 13 1 -0.000353062 0.000005187 -0.000045757 14 1 -0.000542790 0.000004353 -0.000135939 15 1 -0.000542842 -0.000004090 -0.000135980 16 1 -0.000353063 -0.000005018 -0.000045767 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487085 RMS 0.001434698 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 = 0.000000154 at pt 45 Maximum DWI gradient std dev = 0.001473085 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 5.82049 # 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 0.749844 1.522297 0.607263 2 6 0 1.349987 0.736146 -0.268505 3 6 0 1.349614 -0.736816 -0.268309 4 6 0 0.749051 -1.522429 0.607654 5 6 0 -2.004617 -0.656865 -0.353901 6 6 0 -2.004562 0.657621 -0.353437 7 1 0 0.792241 2.590815 0.516962 8 1 0 0.202946 1.140264 1.445601 9 1 0 1.886794 1.188439 -1.083032 10 1 0 1.886209 -1.189598 -1.082704 11 1 0 0.790909 -2.590992 0.517642 12 1 0 0.202322 -1.139893 1.445873 13 1 0 -1.653950 -1.223053 -1.193472 14 1 0 -2.353950 -1.226822 0.486479 15 1 0 -2.353841 1.227010 0.487351 16 1 0 -1.653856 1.224370 -1.192613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321051 0.000000 3 C 2.495985 1.472961 0.000000 4 C 3.044726 2.495984 1.321051 0.000000 5 C 3.641378 3.633337 3.356275 3.042445 0.000000 6 C 3.042591 3.356542 3.633483 3.641249 1.314486 7 H 1.073165 2.089938 3.464166 4.114470 4.373585 8 H 1.071381 2.101708 2.788506 2.844349 3.367672 9 H 2.064271 1.075260 2.158458 3.391413 4.368049 10 H 3.391414 2.158458 1.075260 2.064271 3.994181 11 H 4.114471 3.464166 2.089938 1.073165 3.509330 12 H 2.844346 2.788503 2.101707 1.071381 2.888439 13 H 4.069130 3.703736 3.180212 3.017962 1.071642 14 H 4.147985 4.259389 3.811325 3.119404 1.073835 15 H 3.120005 3.811903 4.259485 4.147508 2.092522 16 H 3.017630 3.180473 3.704243 4.069377 2.089382 6 7 8 9 10 6 C 0.000000 7 H 3.509550 0.000000 8 H 2.888352 1.820367 0.000000 9 H 3.994587 2.392632 3.038363 0.000000 10 H 4.368311 4.248202 3.828049 2.378037 0.000000 11 H 4.373434 5.181808 3.889613 4.248202 2.392633 12 H 3.367329 3.889610 2.280158 3.828046 3.038363 13 H 2.089383 4.843039 3.999755 4.285365 3.542049 14 H 2.092523 4.947100 3.613964 5.126476 4.521357 15 H 1.073836 3.429092 2.731836 4.522231 5.126703 16 H 1.071642 3.282257 3.227222 3.542527 4.286185 11 12 13 14 15 11 H 0.000000 12 H 1.820367 0.000000 13 H 3.282758 3.227817 0.000000 14 H 3.428130 2.731761 1.819959 0.000000 15 H 4.946465 3.613165 3.052511 2.453832 0.000000 16 H 4.843432 3.999593 2.447423 3.052511 1.819963 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): 4.0110667 2.4907859 1.7731172 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 212.0101049077 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= 6.31D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000170 0.000000 -0.000023 Rot= 1.000000 0.000000 -0.000001 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=4722918. 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) = -231.647930416 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698839. 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= 4.63D-02 8.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-05 1.71D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 1.16D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.10D-10 8.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.60D-12 5.34D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003033675 0.000296486 0.000727286 2 6 0.002094020 0.000057274 0.000319608 3 6 0.002094651 -0.000058213 0.000319904 4 6 0.003034135 -0.000298027 0.000727448 5 6 -0.005032663 -0.000013308 -0.001037575 6 6 -0.005032817 0.000015741 -0.001037692 7 1 0.000316387 0.000019711 0.000074147 8 1 0.000243362 0.000045046 0.000061640 9 1 0.000171970 -0.000008349 0.000016964 10 1 0.000172127 0.000008285 0.000017039 11 1 0.000316526 -0.000019855 0.000074200 12 1 0.000243290 -0.000045189 0.000061602 13 1 -0.000316719 0.000005636 -0.000032611 14 1 -0.000510582 0.000004852 -0.000129646 15 1 -0.000510631 -0.000004604 -0.000129688 16 1 -0.000316730 -0.000005487 -0.000032628 ------------------------------------------------------------------- Cartesian Forces: Max 0.005032817 RMS 0.001311793 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 = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.001577000 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 6.08509 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762309 1.523394 0.610204 2 6 0 1.358840 0.736386 -0.267175 3 6 0 1.358470 -0.737060 -0.266977 4 6 0 0.761518 -1.523531 0.610595 5 6 0 -2.025514 -0.656870 -0.358119 6 6 0 -2.025459 0.657636 -0.357656 7 1 0 0.807498 2.591834 0.520501 8 1 0 0.214626 1.142144 1.448524 9 1 0 1.895455 1.188080 -1.082169 10 1 0 1.894878 -1.189242 -1.081837 11 1 0 0.806173 -2.592019 0.521183 12 1 0 0.213997 -1.141780 1.448793 13 1 0 -1.669012 -1.223033 -1.195352 14 1 0 -2.379523 -1.226737 0.480401 15 1 0 -2.379416 1.226938 0.481271 16 1 0 -1.668919 1.224358 -1.194493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320993 0.000000 3 C 2.496899 1.473447 0.000000 4 C 3.046925 2.496899 1.320993 0.000000 5 C 3.669217 3.661050 3.386160 3.075232 0.000000 6 C 3.075376 3.386425 3.661199 3.669093 1.314507 7 H 1.073152 2.089760 3.464857 4.116609 4.399092 8 H 1.071489 2.101782 2.789755 2.847286 3.393911 9 H 2.064117 1.075266 2.158484 3.391769 4.393414 10 H 3.391770 2.158485 1.075267 2.064118 4.022021 11 H 4.116609 3.464857 2.089761 1.073152 3.540681 12 H 2.847284 2.789752 2.101781 1.071489 2.918129 13 H 4.088302 3.724074 3.203700 3.042896 1.071724 14 H 4.177460 4.288133 3.843299 3.157717 1.073865 15 H 3.158314 3.843875 4.288235 4.176993 2.092500 16 H 3.042568 3.203960 3.724584 4.088552 2.089426 6 7 8 9 10 6 C 0.000000 7 H 3.540894 0.000000 8 H 2.918050 1.820529 0.000000 9 H 4.022420 2.392223 3.038372 0.000000 10 H 4.393682 4.248108 3.829012 2.377322 0.000000 11 H 4.398950 5.183854 3.892796 4.248108 2.392224 12 H 3.393571 3.892794 2.283924 3.829009 3.038371 13 H 2.089427 4.861118 4.016495 4.304846 3.565857 14 H 2.092501 4.973952 3.643963 5.152514 4.551098 15 H 1.073866 3.467118 2.769805 4.551965 5.152749 16 H 1.071724 3.308148 3.246543 3.566328 4.305671 11 12 13 14 15 11 H 0.000000 12 H 1.820529 0.000000 13 H 3.308649 3.247126 0.000000 14 H 3.466168 2.769720 1.820161 0.000000 15 H 4.973329 3.643174 3.052556 2.453675 0.000000 16 H 4.861518 4.016334 2.447391 3.052555 1.820165 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): 4.0062721 2.4464433 1.7501538 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 211.3850647258 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= 6.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000205 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000006 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=4722860. 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) = -231.648643720 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698759. 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= 4.63D-02 8.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.70D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 1.17D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-10 8.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.54D-12 5.47D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.00D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002722450 0.000213361 0.000627831 2 6 0.001995951 0.000045709 0.000299431 3 6 0.001996570 -0.000046606 0.000299721 4 6 0.002722862 -0.000214749 0.000627935 5 6 -0.004616315 -0.000014910 -0.000917675 6 6 -0.004616495 0.000017146 -0.000917802 7 1 0.000275842 0.000014177 0.000064326 8 1 0.000220046 0.000032401 0.000052552 9 1 0.000164696 -0.000005604 0.000017986 10 1 0.000164852 0.000005543 0.000018063 11 1 0.000275973 -0.000014302 0.000064374 12 1 0.000219970 -0.000032532 0.000052505 13 1 -0.000282633 0.000006317 -0.000019718 14 1 -0.000480536 0.000005603 -0.000124873 15 1 -0.000480581 -0.000005368 -0.000124915 16 1 -0.000282651 -0.000006185 -0.000019740 ------------------------------------------------------------------- Cartesian Forces: Max 0.004616495 RMS 0.001200184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000124 at pt 45 Maximum DWI gradient std dev = 0.001806549 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 6.34969 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774535 1.524250 0.612970 2 6 0 1.368036 0.736602 -0.265810 3 6 0 1.367669 -0.737280 -0.265611 4 6 0 0.773746 -1.524394 0.613362 5 6 0 -2.046452 -0.656880 -0.362193 6 6 0 -2.046398 0.657656 -0.361730 7 1 0 0.822065 2.592624 0.523854 8 1 0 0.226138 1.143592 1.451217 9 1 0 1.904520 1.187820 -1.081158 10 1 0 1.903952 -1.188986 -1.080822 11 1 0 0.820747 -2.592816 0.524539 12 1 0 0.225506 -1.143235 1.451483 13 1 0 -1.683574 -1.223011 -1.196802 14 1 0 -2.405901 -1.226652 0.474110 15 1 0 -2.405797 1.226866 0.474979 16 1 0 -1.683482 1.224343 -1.195944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320942 0.000000 3 C 2.497645 1.473883 0.000000 4 C 3.048644 2.497645 1.320942 0.000000 5 C 3.696787 3.689147 3.416433 3.107700 0.000000 6 C 3.107843 3.416694 3.689301 3.696668 1.314535 7 H 1.073137 2.089611 3.465430 4.118275 4.424109 8 H 1.071586 2.101845 2.790748 2.849566 3.419769 9 H 2.064006 1.075269 2.158549 3.392072 4.419277 10 H 3.392073 2.158550 1.075269 2.064006 4.050339 11 H 4.118275 3.465430 2.089611 1.073138 3.571410 12 H 2.849564 2.790746 2.101845 1.071586 2.947499 13 H 4.106704 3.744217 3.226939 3.066911 1.071801 14 H 4.207365 4.317922 3.876403 3.196591 1.073893 15 H 3.197185 3.876976 4.318031 4.206908 2.092482 16 H 3.066588 3.227198 3.744731 4.106959 2.089471 6 7 8 9 10 6 C 0.000000 7 H 3.571616 0.000000 8 H 2.947428 1.820666 0.000000 9 H 4.050729 2.391914 3.038395 0.000000 10 H 4.419552 4.248063 3.829778 2.376806 0.000000 11 H 4.423975 5.185441 3.895259 4.248063 2.391914 12 H 3.419429 3.895256 2.286827 3.829775 3.038395 13 H 2.089472 4.878315 4.032346 4.324338 3.589562 14 H 2.092483 5.000911 3.674293 5.179601 4.581927 15 H 1.073894 3.505250 2.808391 4.582785 5.179844 16 H 1.071801 3.332816 3.265062 3.590024 4.325169 11 12 13 14 15 11 H 0.000000 12 H 1.820666 0.000000 13 H 3.333317 3.265633 0.000000 14 H 3.504311 2.808294 1.820361 0.000000 15 H 5.000301 3.673512 3.052598 2.453518 0.000000 16 H 4.878722 4.032187 2.447355 3.052597 1.820365 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): 4.0024650 2.4030920 1.7275678 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 210.7738909301 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= 6.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000236 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722832. 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) = -231.649296703 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0019 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4698721. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 8.52D-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= 1.89D-03 1.94D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-05 1.69D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.27D-07 1.18D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.92D-10 8.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.49D-12 5.59D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.89D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002445153 0.000151185 0.000539537 2 6 0.001894601 0.000036477 0.000280758 3 6 0.001895211 -0.000037329 0.000281045 4 6 0.002445515 -0.000152438 0.000539594 5 6 -0.004234325 -0.000016893 -0.000810608 6 6 -0.004234524 0.000018947 -0.000810740 7 1 0.000241604 0.000010030 0.000055726 8 1 0.000198014 0.000022927 0.000044012 9 1 0.000157808 -0.000003577 0.000019030 10 1 0.000157963 0.000003519 0.000019110 11 1 0.000241727 -0.000010139 0.000055771 12 1 0.000197932 -0.000023046 0.000043956 13 1 -0.000250845 0.000007274 -0.000006902 14 1 -0.000452461 0.000006653 -0.000121660 15 1 -0.000452504 -0.000006431 -0.000121702 16 1 -0.000250869 -0.000007158 -0.000006927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234524 RMS 0.001098556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000111 at pt 45 Maximum DWI gradient std dev = 0.002206314 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 6.61429 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786528 1.524909 0.615556 2 6 0 1.377547 0.736797 -0.264411 3 6 0 1.377183 -0.737479 -0.264211 4 6 0 0.785741 -1.525059 0.615948 5 6 0 -2.067416 -0.656892 -0.366118 6 6 0 -2.067364 0.657678 -0.365656 7 1 0 0.836025 2.593228 0.527018 8 1 0 0.237424 1.144686 1.453650 9 1 0 1.914004 1.187642 -1.079983 10 1 0 1.913445 -1.188811 -1.079641 11 1 0 0.834714 -2.593427 0.527706 12 1 0 0.236786 -1.144335 1.453913 13 1 0 -1.697528 -1.222987 -1.197761 14 1 0 -2.433129 -1.226568 0.467566 15 1 0 -2.433028 1.226795 0.468433 16 1 0 -1.697437 1.224326 -1.196905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320896 0.000000 3 C 2.498252 1.474275 0.000000 4 C 3.049969 2.498251 1.320896 0.000000 5 C 3.724102 3.717591 3.447048 3.139852 0.000000 6 C 3.139995 3.447306 3.717749 3.723989 1.314570 7 H 1.073123 2.089484 3.465906 4.119554 4.448701 8 H 1.071675 2.101901 2.791530 2.851304 3.445218 9 H 2.063929 1.075270 2.158645 3.392331 4.445628 10 H 3.392332 2.158646 1.075270 2.063929 4.079130 11 H 4.119555 3.465906 2.089485 1.073123 3.601589 12 H 2.851303 2.791528 2.101900 1.071674 2.976484 13 H 4.124268 3.764038 3.249782 3.089889 1.071873 14 H 4.237773 4.348775 3.910650 3.236083 1.073921 15 H 3.236674 3.911220 4.348890 4.237326 2.092468 16 H 3.089571 3.250040 3.764557 4.124528 2.089515 6 7 8 9 10 6 C 0.000000 7 H 3.601789 0.000000 8 H 2.976424 1.820781 0.000000 9 H 4.079511 2.391686 3.038431 0.000000 10 H 4.445912 4.248059 3.830381 2.376453 0.000000 11 H 4.448576 5.186655 3.897129 4.248059 2.391687 12 H 3.444879 3.897127 2.289022 3.830379 3.038430 13 H 2.089516 4.894615 4.047209 4.343750 3.613066 14 H 2.092469 5.028096 3.705005 5.207771 4.613890 15 H 1.073922 3.543625 2.847580 4.614738 5.208024 16 H 1.071873 3.356223 3.282602 3.613519 4.344589 11 12 13 14 15 11 H 0.000000 12 H 1.820781 0.000000 13 H 3.356724 3.283159 0.000000 14 H 3.542699 2.847471 1.820559 0.000000 15 H 5.027499 3.704233 3.052637 2.453364 0.000000 16 H 4.895029 4.047050 2.447313 3.052637 1.820563 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): 3.9995362 2.3607534 1.7053500 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 210.1761696855 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= 6.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000263 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000022 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=4722610. 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) = -231.649894843 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0020 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=4698445. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 8.57D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.57D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-10 8.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.45D-12 5.68D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.75D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002197331 0.000105752 0.000460819 2 6 0.001792038 0.000029117 0.000263656 3 6 0.001792644 -0.000029924 0.000263945 4 6 0.002197641 -0.000106883 0.000460836 5 6 -0.003883373 -0.000019481 -0.000714733 6 6 -0.003883585 0.000021368 -0.000714864 7 1 0.000212529 0.000006993 0.000048071 8 1 0.000177373 0.000016025 0.000036083 9 1 0.000151200 -0.000002136 0.000020039 10 1 0.000151356 0.000002080 0.000020122 11 1 0.000212646 -0.000007088 0.000048114 12 1 0.000177284 -0.000016132 0.000036018 13 1 -0.000221374 0.000008568 0.000006060 14 1 -0.000426133 0.000008063 -0.000120077 15 1 -0.000426174 -0.000007852 -0.000120120 16 1 -0.000221401 -0.000008469 0.000006032 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883585 RMS 0.001005762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000098 at pt 45 Maximum DWI gradient std dev = 0.002866167 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 6.87890 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798292 1.525411 0.617956 2 6 0 1.387346 0.736972 -0.262974 3 6 0 1.386986 -0.737659 -0.262772 4 6 0 0.797506 -1.525567 0.618349 5 6 0 -2.088392 -0.656907 -0.369890 6 6 0 -2.088341 0.657703 -0.369429 7 1 0 0.849453 2.593683 0.529986 8 1 0 0.248430 1.145497 1.455797 9 1 0 1.923919 1.187528 -1.078627 10 1 0 1.923371 -1.188701 -1.078280 11 1 0 0.848150 -2.593889 0.530676 12 1 0 0.247786 -1.145153 1.456054 13 1 0 -1.710760 -1.222960 -1.198162 14 1 0 -2.461264 -1.226485 0.460719 15 1 0 -2.461167 1.226725 0.461583 16 1 0 -1.710670 1.224305 -1.197308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320856 0.000000 3 C 2.498745 1.474631 0.000000 4 C 3.050978 2.498745 1.320856 0.000000 5 C 3.751172 3.746343 3.477965 3.171686 0.000000 6 C 3.171828 3.478220 3.746506 3.751064 1.314610 7 H 1.073109 2.089376 3.466302 4.120525 4.472923 8 H 1.071755 2.101950 2.792143 2.852611 3.470235 9 H 2.063879 1.075268 2.158764 3.392553 4.472459 10 H 3.392554 2.158764 1.075268 2.063880 4.108389 11 H 4.120526 3.466301 2.089376 1.073109 3.631280 12 H 2.852609 2.792141 2.101950 1.071754 3.005027 13 H 4.140914 3.783407 3.272079 3.111701 1.071941 14 H 4.268765 4.380719 3.946064 3.276260 1.073948 15 H 3.276849 3.946631 4.380841 4.268329 2.092457 16 H 3.111389 3.272336 3.783931 4.141178 2.089558 6 7 8 9 10 6 C 0.000000 7 H 3.631473 0.000000 8 H 3.004978 1.820878 0.000000 9 H 4.108760 2.391524 3.038476 0.000000 10 H 4.472752 4.248088 3.830855 2.376229 0.000000 11 H 4.472808 5.187572 3.898528 4.248087 2.391525 12 H 3.469895 3.898526 2.290651 3.830853 3.038475 13 H 2.089559 4.909985 4.060974 4.362984 3.636269 14 H 2.092458 5.055624 3.736164 5.237068 4.647039 15 H 1.073949 3.582382 2.887382 4.647877 5.237330 16 H 1.071941 3.378309 3.298977 3.636713 4.363831 11 12 13 14 15 11 H 0.000000 12 H 1.820878 0.000000 13 H 3.378808 3.299519 0.000000 14 H 3.581468 2.887259 1.820757 0.000000 15 H 5.055041 3.735399 3.052674 2.453209 0.000000 16 H 4.910407 4.060815 2.447265 3.052673 1.820761 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): 3.9973906 2.3194421 1.6834917 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 209.5915232155 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= 6.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000285 0.000000 -0.000029 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=4722498. 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) = -231.650442998 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0020 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=4698309. 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= 4.61D-02 8.61D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-05 1.67D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-07 1.21D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.78D-10 8.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.42D-12 5.77D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001975043 0.000073258 0.000390395 2 6 0.001689975 0.000023256 0.000247993 3 6 0.001690582 -0.000024018 0.000248289 4 6 0.001975298 -0.000074279 0.000390379 5 6 -0.003560478 -0.000022908 -0.000628594 6 6 -0.003560697 0.000024641 -0.000628719 7 1 0.000187659 0.000004818 0.000041193 8 1 0.000158147 0.000011126 0.000028768 9 1 0.000144821 -0.000001155 0.000020983 10 1 0.000144980 0.000001102 0.000021071 11 1 0.000187771 -0.000004902 0.000041236 12 1 0.000158049 -0.000011223 0.000028694 13 1 -0.000194242 0.000010283 0.000019435 14 1 -0.000401299 0.000009913 -0.000120242 15 1 -0.000401338 -0.000009712 -0.000120285 16 1 -0.000194271 -0.000010199 0.000019405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560697 RMS 0.000920825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 45 Maximum DWI gradient std dev = 0.003819811 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 7.14350 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809827 1.525789 0.620163 2 6 0 1.397413 0.737131 -0.261498 3 6 0 1.397056 -0.737822 -0.261294 4 6 0 0.809042 -1.525951 0.620555 5 6 0 -2.109365 -0.656923 -0.373503 6 6 0 -2.109315 0.657730 -0.373043 7 1 0 0.862409 2.594024 0.532745 8 1 0 0.259106 1.146091 1.457628 9 1 0 1.934280 1.187463 -1.077076 10 1 0 1.933744 -1.188640 -1.076722 11 1 0 0.861114 -2.594236 0.533438 12 1 0 0.258454 -1.145753 1.457881 13 1 0 -1.723148 -1.222929 -1.197924 14 1 0 -2.490374 -1.226401 0.453508 15 1 0 -2.490280 1.226655 0.454371 16 1 0 -1.723061 1.224281 -1.197071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320819 0.000000 3 C 2.499148 1.474954 0.000000 4 C 3.051740 2.499147 1.320819 0.000000 5 C 3.778000 3.775370 3.509148 3.203195 0.000000 6 C 3.203338 3.509400 3.775538 3.777897 1.314653 7 H 1.073095 2.089282 3.466633 4.121256 4.496819 8 H 1.071827 2.101995 2.792624 2.853582 3.494790 9 H 2.063851 1.075265 2.158897 3.392746 4.499760 10 H 3.392747 2.158897 1.075265 2.063851 4.138111 11 H 4.121256 3.466633 2.089282 1.073095 3.660528 12 H 2.853580 2.792623 2.101995 1.071827 3.033066 13 H 4.156543 3.802187 3.293672 3.132200 1.072005 14 H 4.300425 4.413794 3.982683 3.317195 1.073975 15 H 3.317782 3.983247 4.413924 4.299998 2.092448 16 H 3.131895 3.293929 3.802717 4.156812 2.089599 6 7 8 9 10 6 C 0.000000 7 H 3.660715 0.000000 8 H 3.033030 1.820960 0.000000 9 H 4.138471 2.391411 3.038527 0.000000 10 H 4.500063 4.248140 3.831229 2.376103 0.000000 11 H 4.496714 5.188260 3.899562 4.248139 2.391411 12 H 3.494447 3.899560 2.291844 3.831227 3.038527 13 H 2.089600 4.924373 4.073517 4.381938 3.659061 14 H 2.092449 5.083609 3.767840 5.267542 4.681437 15 H 1.073976 3.621653 2.927822 4.682264 5.267816 16 H 1.072005 3.398987 3.313990 3.659494 4.382795 11 12 13 14 15 11 H 0.000000 12 H 1.820960 0.000000 13 H 3.399487 3.314514 0.000000 14 H 3.620751 2.927683 1.820955 0.000000 15 H 5.083041 3.767080 3.052708 2.453056 0.000000 16 H 4.924804 4.073357 2.447210 3.052708 1.820959 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): 3.9959514 2.2791682 1.6619868 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 209.0196706054 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= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000305 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000040 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=4722408. 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) = -231.650945513 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0020 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=4698183. 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= 4.61D-02 8.65D-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 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 1.22D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 8.64D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.40D-12 5.84D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.44D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001774899 0.000050434 0.000327221 2 6 0.001589787 0.000018597 0.000233551 3 6 0.001590402 -0.000019314 0.000233859 4 6 0.001775098 -0.000051357 0.000327175 5 6 -0.003263028 -0.000027443 -0.000550932 6 6 -0.003263251 0.000029033 -0.000551048 7 1 0.000166209 0.000003290 0.000034995 8 1 0.000140314 0.000007732 0.000022033 9 1 0.000138650 -0.000000521 0.000021860 10 1 0.000138814 0.000000471 0.000021954 11 1 0.000166318 -0.000003365 0.000035038 12 1 0.000140206 -0.000007820 0.000021949 13 1 -0.000169497 0.000012525 0.000033543 14 1 -0.000377678 0.000012308 -0.000122332 15 1 -0.000377715 -0.000012115 -0.000122376 16 1 -0.000169527 -0.000012455 0.000033509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263251 RMS 0.000842930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 68 Maximum DWI gradient std dev = 0.005167137 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 7.40810 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821130 1.526073 0.622166 2 6 0 1.407727 0.737277 -0.259979 3 6 0 1.407374 -0.737972 -0.259773 4 6 0 0.820346 -1.526241 0.622557 5 6 0 -2.130318 -0.656941 -0.376951 6 6 0 -2.130270 0.657757 -0.376491 7 1 0 0.874941 2.594277 0.535284 8 1 0 0.269402 1.146519 1.459118 9 1 0 1.945101 1.187435 -1.075315 10 1 0 1.944578 -1.188616 -1.074953 11 1 0 0.873655 -2.594495 0.535980 12 1 0 0.268741 -1.146188 1.459363 13 1 0 -1.734564 -1.222893 -1.196952 14 1 0 -2.520537 -1.226317 0.445863 15 1 0 -2.520446 1.226585 0.446723 16 1 0 -1.734479 1.224252 -1.196101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320786 0.000000 3 C 2.499480 1.475249 0.000000 4 C 3.052314 2.499479 1.320786 0.000000 5 C 3.804580 3.804641 3.540560 3.234366 0.000000 6 C 3.234510 3.540809 3.804815 3.804482 1.314698 7 H 1.073082 2.089200 3.466913 4.121804 4.520418 8 H 1.071893 2.102037 2.793005 2.854299 3.518845 9 H 2.063838 1.075261 2.159039 3.392916 4.527524 10 H 3.392916 2.159040 1.075261 2.063838 4.168293 11 H 4.121804 3.466913 2.089200 1.073082 3.689365 12 H 2.854297 2.793004 2.102037 1.071892 3.060539 13 H 4.171040 3.820232 3.314397 3.151222 1.072067 14 H 4.332836 4.448052 4.020558 3.358969 1.074003 15 H 3.359554 4.021118 4.448190 4.332420 2.092440 16 H 3.150924 3.314653 3.820769 4.171314 2.089637 6 7 8 9 10 6 C 0.000000 7 H 3.689545 0.000000 8 H 3.060519 1.821030 0.000000 9 H 4.168641 2.391334 3.038584 0.000000 10 H 4.527840 4.248207 3.831526 2.376051 0.000000 11 H 4.520323 5.188772 3.900320 4.248207 2.391334 12 H 3.518499 3.900318 2.292708 3.831524 3.038584 13 H 2.089638 4.937707 4.084691 4.400501 3.681323 14 H 2.092441 5.112163 3.800104 5.299255 4.717155 15 H 1.074004 3.661568 2.968940 4.717970 5.299541 16 H 1.072067 3.418148 3.327426 3.681746 4.401371 11 12 13 14 15 11 H 0.000000 12 H 1.821030 0.000000 13 H 3.418647 3.327931 0.000000 14 H 3.660679 2.968783 1.821156 0.000000 15 H 5.111608 3.799349 3.052740 2.452902 0.000000 16 H 4.938147 4.084527 2.447146 3.052740 1.821159 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): 3.9951625 2.2399399 1.6408328 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 208.4604749259 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= 6.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000322 0.000000 -0.000031 Rot= 1.000000 0.000000 0.000051 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=4722380. 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) = -231.651406308 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0020 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=4698145. 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= 4.60D-02 8.69D-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 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 1.23D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-10 8.70D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.38D-12 5.90D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.27D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001594055 0.000034607 0.000270426 2 6 0.001492544 0.000014910 0.000220109 3 6 0.001493173 -0.000015583 0.000220434 4 6 0.001594194 -0.000035439 0.000270351 5 6 -0.002988787 -0.000033406 -0.000480678 6 6 -0.002989011 0.000034863 -0.000480780 7 1 0.000147555 0.000002233 0.000029416 8 1 0.000123824 0.000005431 0.000015822 9 1 0.000132687 -0.000000140 0.000022680 10 1 0.000132858 0.000000093 0.000022784 11 1 0.000147660 -0.000002299 0.000029460 12 1 0.000123703 -0.000005511 0.000015726 13 1 -0.000147241 0.000015432 0.000048762 14 1 -0.000354954 0.000015382 -0.000126596 15 1 -0.000354988 -0.000015196 -0.000126641 16 1 -0.000147272 -0.000015377 0.000048726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002989011 RMS 0.000771408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000071 at pt 68 Maximum DWI gradient std dev = 0.007048766 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 7.67270 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832193 1.526286 0.623954 2 6 0 1.418275 0.737409 -0.258418 3 6 0 1.417927 -0.738110 -0.258209 4 6 0 0.831411 -1.526459 0.624345 5 6 0 -2.151235 -0.656959 -0.380222 6 6 0 -2.151188 0.657786 -0.379764 7 1 0 0.887083 2.594465 0.537591 8 1 0 0.279266 1.146827 1.460235 9 1 0 1.956397 1.187432 -1.073328 10 1 0 1.955890 -1.188617 -1.072957 11 1 0 0.885806 -2.594689 0.538291 12 1 0 0.278594 -1.146502 1.460472 13 1 0 -1.744864 -1.222853 -1.195133 14 1 0 -2.551838 -1.226233 0.437697 15 1 0 -2.551750 1.226515 0.438554 16 1 0 -1.744782 1.224218 -1.194283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320756 0.000000 3 C 2.499757 1.475520 0.000000 4 C 3.052746 2.499756 1.320757 0.000000 5 C 3.830897 3.834123 3.572168 3.265173 0.000000 6 C 3.265319 3.572412 3.834303 3.830804 1.314746 7 H 1.073069 2.089126 3.467153 4.122213 4.543734 8 H 1.071953 2.102078 2.793311 2.854827 3.542353 9 H 2.063837 1.075256 2.159186 3.393066 4.555745 10 H 3.393066 2.159186 1.075256 2.063837 4.198930 11 H 4.122213 3.467152 2.089127 1.073069 3.717806 12 H 2.854826 2.793309 2.102077 1.071952 3.087373 13 H 4.184264 3.837384 3.334074 3.168575 1.072126 14 H 4.366087 4.483554 4.059751 3.401668 1.074032 15 H 3.402251 4.060307 4.483700 4.365680 2.092435 16 H 3.168285 3.334329 3.837928 4.184543 2.089671 6 7 8 9 10 6 C 0.000000 7 H 3.717978 0.000000 8 H 3.087372 1.821089 0.000000 9 H 4.199264 2.391283 3.038644 0.000000 10 H 4.556074 4.248285 3.831766 2.376050 0.000000 11 H 4.543650 5.189153 3.900873 4.248284 2.391283 12 H 3.542000 3.900872 2.293330 3.831764 3.038644 13 H 2.089673 4.949889 4.094322 4.418557 3.702928 14 H 2.092436 5.141389 3.833034 5.332275 4.754271 15 H 1.074033 3.702252 3.010787 4.755072 5.332575 16 H 1.072126 3.435648 3.339046 3.703337 4.419441 11 12 13 14 15 11 H 0.000000 12 H 1.821089 0.000000 13 H 3.436149 3.339528 0.000000 14 H 3.701376 3.010610 1.821360 0.000000 15 H 5.140850 3.832281 3.052771 2.452748 0.000000 16 H 4.950339 4.094153 2.447071 3.052770 1.821363 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): 3.9949894 2.2017657 1.6200314 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 207.9139772681 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= 6.39D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000337 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000062 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=4722326. 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) = -231.651828968 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0020 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=4698081. 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= 4.60D-02 8.73D-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 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.54D-05 1.63D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.24D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.64D-10 8.75D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 5.96D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 295 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001430178 0.000023689 0.000219262 2 6 0.001399063 0.000012019 0.000207489 3 6 0.001399718 -0.000012650 0.000207840 4 6 0.001430253 -0.000024439 0.000219160 5 6 -0.002735876 -0.000041193 -0.000416944 6 6 -0.002736098 0.000042526 -0.000417029 7 1 0.000131198 0.000001510 0.000024411 8 1 0.000108619 0.000003901 0.000010075 9 1 0.000126934 0.000000060 0.000023469 10 1 0.000127114 -0.000000103 0.000023584 11 1 0.000131301 -0.000001567 0.000024457 12 1 0.000108484 -0.000003974 0.000009964 13 1 -0.000127653 0.000019182 0.000065540 14 1 -0.000332760 0.000019309 -0.000133368 15 1 -0.000332792 -0.000019127 -0.000133413 16 1 -0.000127683 -0.000019141 0.000065501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002736098 RMS 0.000705728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 69 Maximum DWI gradient std dev = 0.009660281 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26460 NET REACTION COORDINATE UP TO THIS POINT = 7.93730 # OF POINTS ALONG THE PATH = 50 # 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 0.843004 1.526446 0.625515 2 6 0 1.429041 0.737532 -0.256814 3 6 0 1.428699 -0.738237 -0.256602 4 6 0 0.842222 -1.526625 0.625904 5 6 0 -2.172091 -0.656979 -0.383305 6 6 0 -2.172046 0.657816 -0.382847 7 1 0 0.898858 2.594603 0.539655 8 1 0 0.288647 1.147047 1.460945 9 1 0 1.968186 1.187448 -1.071100 10 1 0 1.967697 -1.188637 -1.070718 11 1 0 0.897591 -2.594833 0.540360 12 1 0 0.287961 -1.146728 1.461172 13 1 0 -1.753895 -1.222808 -1.192333 14 1 0 -2.584371 -1.226147 0.428906 15 1 0 -2.584288 1.226445 0.429762 16 1 0 -1.753816 1.224177 -1.191485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320730 0.000000 3 C 2.499991 1.475769 0.000000 4 C 3.053071 2.499991 1.320730 0.000000 5 C 3.856923 3.863782 3.603934 3.295583 0.000000 6 C 3.295731 3.604174 3.863970 3.856834 1.314794 7 H 1.073057 2.089060 3.467359 4.122520 4.566768 8 H 1.072007 2.102117 2.793561 2.855216 3.565249 9 H 2.063844 1.075251 2.159332 3.393200 4.584415 10 H 3.393201 2.159333 1.075251 2.063845 4.230016 11 H 4.122520 3.467359 2.089060 1.073057 3.745849 12 H 2.855215 2.793559 2.102117 1.072007 3.113487 13 H 4.196052 3.853468 3.352507 3.184041 1.072183 14 H 4.400265 4.520368 4.100330 3.445379 1.074065 15 H 3.445962 4.100882 4.520523 4.399868 2.092431 16 H 3.183760 3.352762 3.854021 4.196335 2.089702 6 7 8 9 10 6 C 0.000000 7 H 3.746012 0.000000 8 H 3.113508 1.821140 0.000000 9 H 4.230334 2.391251 3.038706 0.000000 10 H 4.584760 4.248368 3.831964 2.376085 0.000000 11 H 4.566695 5.189437 3.901276 4.248367 2.391251 12 H 3.564887 3.901275 2.293775 3.831962 3.038706 13 H 2.089704 4.960797 4.102204 4.435980 3.723735 14 H 2.092432 5.171391 3.866703 5.366679 4.792870 15 H 1.074065 3.743826 3.053424 4.793654 5.366994 16 H 1.072183 3.451318 3.348581 3.724129 4.436881 11 12 13 14 15 11 H 0.000000 12 H 1.821140 0.000000 13 H 3.451819 3.349038 0.000000 14 H 3.742965 3.053223 1.821570 0.000000 15 H 5.170868 3.865950 3.052799 2.452593 0.000000 16 H 4.961258 4.102028 2.446985 3.052799 1.821574 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): 3.9954181 2.1646568 1.5995893 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 207.3804203313 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= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000350 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000073 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=4722132. 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) = -231.652216814 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697801. 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= 4.60D-02 8.77D-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 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-05 1.62D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 1.26D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.62D-10 8.79D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.35D-12 6.00D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-15 1.78D-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 0.001281403 0.000016140 0.000173142 2 6 0.001309899 0.000009805 0.000195565 3 6 0.001310593 -0.000010397 0.000195951 4 6 0.001281409 -0.000016813 0.000173009 5 6 -0.002502762 -0.000051281 -0.000359007 6 6 -0.002502977 0.000052503 -0.000359070 7 1 0.000116778 0.000001004 0.000019943 8 1 0.000094654 0.000002909 0.000004707 9 1 0.000121410 0.000000130 0.000024246 10 1 0.000121603 -0.000000170 0.000024378 11 1 0.000116881 -0.000001055 0.000019994 12 1 0.000094501 -0.000002977 0.000004577 13 1 -0.000111024 0.000023999 0.000084405 14 1 -0.000310643 0.000024307 -0.000143077 15 1 -0.000310672 -0.000024130 -0.000143126 16 1 -0.000111053 -0.000023975 0.000084363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502977 RMS 0.000645476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000061 at pt 69 Maximum DWI gradient std dev = 0.013264050 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 8.20189 # OF POINTS ALONG THE PATH = 51 # 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 0.853546 1.526566 0.626834 2 6 0 1.440014 0.737645 -0.255166 3 6 0 1.439677 -0.738355 -0.254951 4 6 0 0.852763 -1.526750 0.627222 5 6 0 -2.192859 -0.656998 -0.386185 6 6 0 -2.192816 0.657845 -0.385729 7 1 0 0.910277 2.594706 0.541465 8 1 0 0.297487 1.147203 1.461214 9 1 0 1.980485 1.187476 -1.068613 10 1 0 1.980017 -1.188670 -1.068217 11 1 0 0.909021 -2.594941 0.542175 12 1 0 0.296783 -1.146890 1.461427 13 1 0 -1.761492 -1.222755 -1.188395 14 1 0 -2.618235 -1.226061 0.419368 15 1 0 -2.618155 1.226375 0.420222 16 1 0 -1.761416 1.224129 -1.187549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320706 0.000000 3 C 2.500192 1.476000 0.000000 4 C 3.053316 2.500192 1.320706 0.000000 5 C 3.882621 3.893580 3.635817 3.325549 0.000000 6 C 3.325700 3.636051 3.893776 3.882535 1.314844 7 H 1.073047 2.088999 3.467540 4.122749 4.589506 8 H 1.072057 2.102157 2.793770 2.855504 3.587458 9 H 2.063859 1.075245 2.159477 3.393322 4.613523 10 H 3.393323 2.159477 1.075245 2.063859 4.261542 11 H 4.122749 3.467540 2.088999 1.073047 3.773478 12 H 2.855503 2.793768 2.102157 1.072057 3.138787 13 H 4.206215 3.868297 3.369487 3.197375 1.072240 14 H 4.435454 4.558565 4.142368 3.490192 1.074101 15 H 3.490774 4.142914 4.558730 4.435067 2.092430 16 H 3.197104 3.369741 3.868860 4.206502 2.089729 6 7 8 9 10 6 C 0.000000 7 H 3.773633 0.000000 8 H 3.138834 1.821184 0.000000 9 H 4.261840 2.391232 3.038770 0.000000 10 H 4.613886 4.248453 3.832131 2.376146 0.000000 11 H 4.589447 5.189647 3.901570 4.248453 2.391233 12 H 3.587083 3.901569 2.294094 3.832130 3.038770 13 H 2.089730 4.970289 4.108105 4.452634 3.743594 14 H 2.092430 5.202265 3.901187 5.402543 4.833035 15 H 1.074101 3.786404 3.096918 4.833800 5.402876 16 H 1.072240 3.464955 3.355733 3.743969 4.453555 11 12 13 14 15 11 H 0.000000 12 H 1.821184 0.000000 13 H 3.465459 3.356160 0.000000 14 H 3.785558 3.096689 1.821791 0.000000 15 H 5.201759 3.900431 3.052827 2.452436 0.000000 16 H 4.970762 4.107918 2.446884 3.052827 1.821794 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): 3.9964527 2.1286295 1.5795185 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 206.8602614552 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= 6.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000361 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000086 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=4721990. 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) = -231.652572966 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. 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 8.81D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-05 1.61D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 1.27D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-10 8.82D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 6.04D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.74D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001146278 0.000010837 0.000131481 2 6 0.001225523 0.000008167 0.000184296 3 6 0.001226272 -0.000008723 0.000184729 4 6 0.001146207 -0.000011439 0.000131313 5 6 -0.002288193 -0.000064261 -0.000306297 6 6 -0.002288398 0.000065375 -0.000306335 7 1 0.000103977 0.000000661 0.000015965 8 1 0.000081884 0.000002289 -0.000000310 9 1 0.000116090 0.000000104 0.000025058 10 1 0.000116299 -0.000000139 0.000025212 11 1 0.000104083 -0.000000704 0.000016021 12 1 0.000081709 -0.000002353 -0.000000466 13 1 -0.000097767 0.000030156 0.000105942 14 1 -0.000288073 0.000030638 -0.000156226 15 1 -0.000288099 -0.000030460 -0.000156277 16 1 -0.000097794 -0.000030148 0.000105896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288398 RMS 0.000590355 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000059 at pt 70 Maximum DWI gradient std dev = 0.018211736 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 8.46648 # OF POINTS ALONG THE PATH = 52 # 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 0.863795 1.526656 0.627895 2 6 0 1.451177 0.737749 -0.253478 3 6 0 1.450848 -0.738465 -0.253258 4 6 0 0.863011 -1.526846 0.628282 5 6 0 -2.213506 -0.657019 -0.388846 6 6 0 -2.213465 0.657876 -0.388390 7 1 0 0.921342 2.594781 0.543010 8 1 0 0.305729 1.147314 1.461003 9 1 0 1.993306 1.187512 -1.065851 10 1 0 1.992865 -1.188711 -1.065439 11 1 0 0.920098 -2.595022 0.543726 12 1 0 0.305002 -1.147007 1.461200 13 1 0 -1.767479 -1.222694 -1.183135 14 1 0 -2.653522 -1.225973 0.408937 15 1 0 -2.653445 1.226303 0.409788 16 1 0 -1.767406 1.224072 -1.182290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320686 0.000000 3 C 2.500367 1.476214 0.000000 4 C 3.053502 2.500367 1.320686 0.000000 5 C 3.907938 3.923469 3.667766 3.355012 0.000000 6 C 3.355166 3.667995 3.923674 3.907856 1.314894 7 H 1.073037 2.088944 3.467700 4.122922 4.611922 8 H 1.072103 2.102198 2.793949 2.855717 3.608892 9 H 2.063878 1.075240 2.159619 3.393434 4.643049 10 H 3.393434 2.159619 1.075240 2.063879 4.293487 11 H 4.122922 3.467700 2.088944 1.073037 3.800661 12 H 2.855717 2.793947 2.102198 1.072103 3.163170 13 H 4.214542 3.881669 3.384787 3.208304 1.072298 14 H 4.471736 4.598212 4.185931 3.536190 1.074142 15 H 3.536772 4.186470 4.598387 4.471357 2.092430 16 H 3.208044 3.385038 3.882243 4.214833 2.089751 6 7 8 9 10 6 C 0.000000 7 H 3.800805 0.000000 8 H 3.163249 1.821222 0.000000 9 H 4.293762 2.391224 3.038836 0.000000 10 H 4.643435 4.248538 3.832277 2.376223 0.000000 11 H 4.611876 5.189803 3.901785 4.248538 2.391224 12 H 3.608498 3.901784 2.294321 3.832275 3.038836 13 H 2.089753 4.978198 4.111763 4.468373 3.762339 14 H 2.092431 5.234099 3.936560 5.439938 4.874842 15 H 1.074142 3.830089 3.141338 4.875584 5.440293 16 H 1.072298 3.476330 3.360176 3.762693 4.469319 11 12 13 14 15 11 H 0.000000 12 H 1.821222 0.000000 13 H 3.476838 3.360568 0.000000 14 H 3.829259 3.141076 1.822024 0.000000 15 H 5.233611 3.935794 3.052856 2.452277 0.000000 16 H 4.978684 4.111561 2.446767 3.052855 1.822027 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): 3.9981129 2.0937068 1.5598369 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 206.3541822519 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000371 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000100 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=4721990. 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) = -231.652900397 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. 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 8.84D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.88D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 1.28D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-10 8.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-12 6.07D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.56D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001023693 0.000007028 0.000093882 2 6 0.001146177 0.000007050 0.000173664 3 6 0.001147003 -0.000007573 0.000174160 4 6 0.001023534 -0.000007562 0.000093673 5 6 -0.002091188 -0.000080814 -0.000258380 6 6 -0.002091378 0.000081829 -0.000258387 7 1 0.000092597 0.000000417 0.000012439 8 1 0.000070293 0.000001935 -0.000005047 9 1 0.000110977 0.000000003 0.000025923 10 1 0.000111209 -0.000000031 0.000026107 11 1 0.000092708 -0.000000453 0.000012504 12 1 0.000070093 -0.000001997 -0.000005237 13 1 -0.000088468 0.000037976 0.000130803 14 1 -0.000264367 0.000038616 -0.000173400 15 1 -0.000264390 -0.000038436 -0.000173454 16 1 -0.000088492 -0.000037986 0.000130752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091378 RMS 0.000540177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 71 Maximum DWI gradient std dev = 0.024938510 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 8.73107 # OF POINTS ALONG THE PATH = 53 # 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 0.873725 1.526724 0.628684 2 6 0 1.462513 0.737847 -0.251751 3 6 0 1.462193 -0.738567 -0.251526 4 6 0 0.872939 -1.526920 0.629068 5 6 0 -2.233990 -0.657039 -0.391269 6 6 0 -2.233950 0.657906 -0.390814 7 1 0 0.932046 2.594837 0.544279 8 1 0 0.313315 1.147393 1.460275 9 1 0 2.006658 1.187553 -1.062800 10 1 0 2.006250 -1.188757 -1.062366 11 1 0 0.930817 -2.595083 0.545002 12 1 0 0.312559 -1.147091 1.460451 13 1 0 -1.771683 -1.222624 -1.176342 14 1 0 -2.690313 -1.225884 0.397442 15 1 0 -2.690240 1.226231 0.398292 16 1 0 -1.771613 1.224005 -1.175499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320668 0.000000 3 C 2.500522 1.476414 0.000000 4 C 3.053644 2.500521 1.320668 0.000000 5 C 3.932813 3.953392 3.699722 3.383901 0.000000 6 C 3.384060 3.699942 3.953608 3.932732 1.314946 7 H 1.073028 2.088892 3.467844 4.123052 4.633976 8 H 1.072145 2.102241 2.794106 2.855877 3.629456 9 H 2.063902 1.075235 2.159756 3.393538 4.672961 10 H 3.393538 2.159756 1.075235 2.063903 4.325820 11 H 4.123052 3.467844 2.088892 1.073028 3.827351 12 H 2.855876 2.794105 2.102240 1.072145 3.186523 13 H 4.220808 3.893372 3.398169 3.216539 1.072358 14 H 4.509178 4.639360 4.231069 3.583440 1.074189 15 H 3.584023 4.231600 4.639547 4.508807 2.092434 16 H 3.216291 3.398417 3.893959 4.221102 2.089769 6 7 8 9 10 6 C 0.000000 7 H 3.827484 0.000000 8 H 3.186642 1.821255 0.000000 9 H 4.326067 2.391222 3.038903 0.000000 10 H 4.673376 4.248623 3.832407 2.376310 0.000000 11 H 4.633945 5.189920 3.901943 4.248623 2.391222 12 H 3.629036 3.901943 2.294484 3.832405 3.038903 13 H 2.089770 4.984345 4.112900 4.483047 3.779803 14 H 2.092434 5.266968 3.972888 5.478917 4.918345 15 H 1.074189 3.874965 3.186749 4.919059 5.479298 16 H 1.072359 3.485196 3.361562 3.780128 4.484023 11 12 13 14 15 11 H 0.000000 12 H 1.821256 0.000000 13 H 3.485711 3.361912 0.000000 14 H 3.874154 3.186446 1.822276 0.000000 15 H 5.266500 3.972108 3.052886 2.452115 0.000000 16 H 4.984846 4.112676 2.446629 3.052885 1.822278 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): 4.0004295 2.0599192 1.5405680 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 205.8630807474 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000379 0.000000 -0.000034 Rot= 1.000000 0.000000 0.000115 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=4721990. 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) = -231.653201973 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697615. 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 8.87D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 1.29D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-10 8.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 6.09D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000912833 0.000004196 0.000060008 2 6 0.001072023 0.000006403 0.000163679 3 6 0.001072954 -0.000006900 0.000164260 4 6 0.000912570 -0.000004666 0.000059748 5 6 -0.001910964 -0.000101684 -0.000214941 6 6 -0.001911133 0.000102607 -0.000214912 7 1 0.000082472 0.000000244 0.000009327 8 1 0.000059880 0.000001779 -0.000009531 9 1 0.000106044 -0.000000163 0.000026865 10 1 0.000106305 0.000000142 0.000027090 11 1 0.000082590 -0.000000273 0.000009403 12 1 0.000059647 -0.000001842 -0.000009767 13 1 -0.000083879 0.000047813 0.000159616 14 1 -0.000238711 0.000048582 -0.000195174 15 1 -0.000238730 -0.000048395 -0.000195231 16 1 -0.000083900 -0.000047845 0.000159560 ------------------------------------------------------------------- Cartesian Forces: Max 0.001911133 RMS 0.000494862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000065 at pt 72 Maximum DWI gradient std dev = 0.033954379 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26458 NET REACTION COORDINATE UP TO THIS POINT = 8.99565 # OF POINTS ALONG THE PATH = 54 # 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 0.883307 1.526776 0.629184 2 6 0 1.473997 0.737938 -0.249990 3 6 0 1.473688 -0.738664 -0.249757 4 6 0 0.882518 -1.526977 0.629564 5 6 0 -2.254260 -0.657060 -0.393437 6 6 0 -2.254222 0.657937 -0.392983 7 1 0 0.942378 2.594878 0.545262 8 1 0 0.320193 1.147450 1.458999 9 1 0 2.020535 1.187597 -1.059448 10 1 0 2.020167 -1.188806 -1.058987 11 1 0 0.941166 -2.595130 0.545995 12 1 0 0.319398 -1.147153 1.459148 13 1 0 -1.773940 -1.222543 -1.167784 14 1 0 -2.728664 -1.225792 0.384690 15 1 0 -2.728594 1.226157 0.385539 16 1 0 -1.773874 1.223925 -1.166942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320654 0.000000 3 C 2.500661 1.476602 0.000000 4 C 3.053753 2.500661 1.320654 0.000000 5 C 3.957174 3.983278 3.731608 3.412134 0.000000 6 C 3.412301 3.731818 3.983506 3.957093 1.314998 7 H 1.073021 2.088844 3.467974 4.123151 4.655615 8 H 1.072184 2.102286 2.794248 2.855999 3.649053 9 H 2.063930 1.075230 2.159889 3.393635 4.703212 10 H 3.393635 2.159889 1.075230 2.063931 4.358490 11 H 4.123151 3.467974 2.088844 1.073021 3.853491 12 H 2.855999 2.794247 2.102286 1.072184 3.208735 13 H 4.224785 3.903195 3.409399 3.221787 1.072422 14 H 4.547829 4.682032 4.277801 3.631984 1.074243 15 H 3.632570 4.278321 4.682232 4.547463 2.092440 16 H 3.221552 3.409641 3.903798 4.225081 2.089781 6 7 8 9 10 6 C 0.000000 7 H 3.853608 0.000000 8 H 3.208905 1.821285 0.000000 9 H 4.358700 2.391225 3.038972 0.000000 10 H 4.703661 4.248706 3.832526 2.376403 0.000000 11 H 4.655602 5.190008 3.902062 4.248706 2.391225 12 H 3.648597 3.902062 2.294603 3.832525 3.038972 13 H 2.089783 4.988548 4.111234 4.496505 3.795817 14 H 2.092440 5.300930 4.010230 5.519500 4.963564 15 H 1.074243 3.921090 3.233205 4.964242 5.519913 16 H 1.072422 3.491300 3.359543 3.796105 4.497518 11 12 13 14 15 11 H 0.000000 12 H 1.821285 0.000000 13 H 3.491824 3.359839 0.000000 14 H 3.920301 3.232851 1.822548 0.000000 15 H 5.300483 4.009426 3.052918 2.451949 0.000000 16 H 4.989065 4.110978 2.446468 3.052917 1.822551 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): 4.0034398 2.0273046 1.5217413 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 205.3880449187 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= 6.41D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000386 0.000000 -0.000033 Rot= 1.000000 0.000000 0.000131 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=4721766. 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) = -231.653480479 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697335. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.90D-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= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 1.30D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.55D-10 8.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.33D-12 6.10D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.26D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813118 0.000002005 0.000029637 2 6 0.001003103 0.000006186 0.000154351 3 6 0.001004178 -0.000006661 0.000155046 4 6 0.000812728 -0.000002410 0.000029312 5 6 -0.001746885 -0.000127603 -0.000175772 6 6 -0.001747026 0.000128440 -0.000175700 7 1 0.000073481 0.000000120 0.000006595 8 1 0.000050655 0.000001777 -0.000013769 9 1 0.000101259 -0.000000385 0.000027889 10 1 0.000101556 0.000000376 0.000028171 11 1 0.000073609 -0.000000142 0.000006686 12 1 0.000050384 -0.000001845 -0.000014069 13 1 -0.000084913 0.000060019 0.000192892 14 1 -0.000210152 0.000060871 -0.000222020 15 1 -0.000210167 -0.000060672 -0.000222081 16 1 -0.000084929 -0.000060076 0.000192832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747026 RMS 0.000454449 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000086 at pt 39 Maximum DWI gradient std dev = 0.046237847 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 9.26022 # OF POINTS ALONG THE PATH = 55 # 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 0.892514 1.526817 0.629385 2 6 0 1.485597 0.738024 -0.248200 3 6 0 1.485302 -0.738755 -0.247958 4 6 0 0.891719 -1.527023 0.629761 5 6 0 -2.274260 -0.657082 -0.395334 6 6 0 -2.274224 0.657968 -0.394880 7 1 0 0.952322 2.594910 0.545952 8 1 0 0.326323 1.147494 1.457152 9 1 0 2.034913 1.187642 -1.055792 10 1 0 2.034597 -1.188856 -1.055295 11 1 0 0.951131 -2.595166 0.546698 12 1 0 0.325478 -1.147201 1.457265 13 1 0 -1.774119 -1.222448 -1.157211 14 1 0 -2.768585 -1.225699 0.370466 15 1 0 -2.768518 1.226082 0.371314 16 1 0 -1.774054 1.223831 -1.156369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320643 0.000000 3 C 2.500789 1.476779 0.000000 4 C 3.053840 2.500789 1.320643 0.000000 5 C 3.980945 4.013041 3.763336 3.439628 0.000000 6 C 3.439803 3.763533 4.013285 3.980863 1.315050 7 H 1.073015 2.088800 3.468095 4.123230 4.676784 8 H 1.072221 2.102334 2.794382 2.856097 3.667592 9 H 2.063961 1.075225 2.160016 3.393727 4.733728 10 H 3.393727 2.160016 1.075225 2.063962 4.391422 11 H 4.123230 3.468094 2.088799 1.073015 3.879014 12 H 2.856097 2.794381 2.102334 1.072220 3.229702 13 H 4.226265 3.910946 3.418263 3.223774 1.072491 14 H 4.587704 4.726206 4.326098 3.681828 1.074305 15 H 3.682417 4.326603 4.726422 4.587343 2.092450 16 H 3.223554 3.418495 3.911567 4.226559 2.089788 6 7 8 9 10 6 C 0.000000 7 H 3.879112 0.000000 8 H 3.229938 1.821311 0.000000 9 H 4.391585 2.391232 3.039043 0.000000 10 H 4.734221 4.248788 3.832639 2.376498 0.000000 11 H 4.676791 5.190077 3.902156 4.248788 2.391232 12 H 3.667087 3.902156 2.294696 3.832638 3.039042 13 H 2.089789 4.990638 4.106504 4.508607 3.810227 14 H 2.092450 5.336010 4.048627 5.561656 5.010460 15 H 1.074306 3.968481 3.280740 5.011093 5.562109 16 H 1.072491 3.494408 3.353790 3.810467 4.509668 11 12 13 14 15 11 H 0.000000 12 H 1.821312 0.000000 13 H 3.494946 3.354020 0.000000 14 H 3.967718 3.280323 1.822847 0.000000 15 H 5.335587 4.047786 3.052952 2.451781 0.000000 16 H 4.991174 4.106204 2.446280 3.052952 1.822849 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): 4.0071810 1.9959053 1.5033908 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 204.9302883786 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000391 0.000000 -0.000032 Rot= 1.000000 0.000000 0.000148 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=4721736. 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) = -231.653738621 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697293. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.93D-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= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 1.30D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.53D-10 8.84D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 6.11D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.12D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000724135 0.000000240 0.000002659 2 6 0.000939348 0.000006347 0.000145665 3 6 0.000940617 -0.000006810 0.000146516 4 6 0.000723586 -0.000000578 0.000002248 5 6 -0.001598392 -0.000159153 -0.000140750 6 6 -0.001598494 0.000159909 -0.000140627 7 1 0.000065532 0.000000032 0.000004216 8 1 0.000042641 0.000001897 -0.000017734 9 1 0.000096581 -0.000000657 0.000028972 10 1 0.000096926 0.000000663 0.000029334 11 1 0.000065677 -0.000000046 0.000004329 12 1 0.000042321 -0.000001974 -0.000018124 13 1 -0.000092571 0.000074875 0.000230850 14 1 -0.000177656 0.000075746 -0.000254138 15 1 -0.000177669 -0.000075530 -0.000254201 16 1 -0.000092582 -0.000074962 0.000230786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598494 RMS 0.000419087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 37 Maximum DWI gradient std dev = 0.062596187 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 9.52479 # OF POINTS ALONG THE PATH = 56 # 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 0.901320 1.526852 0.629282 2 6 0 1.497272 0.738106 -0.246389 3 6 0 1.496995 -0.738841 -0.246135 4 6 0 0.900517 -1.527062 0.629652 5 6 0 -2.293931 -0.657104 -0.396949 6 6 0 -2.293895 0.657999 -0.396494 7 1 0 0.961865 2.594936 0.546348 8 1 0 0.331686 1.147533 1.454730 9 1 0 2.049743 1.187686 -1.051839 10 1 0 2.049496 -1.188906 -1.051294 11 1 0 0.960699 -2.595197 0.547111 12 1 0 0.330774 -1.147244 1.454794 13 1 0 -1.772140 -1.222339 -1.144371 14 1 0 -2.810026 -1.225603 0.354542 15 1 0 -2.809960 1.226006 0.355391 16 1 0 -1.772078 1.223721 -1.143530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320636 0.000000 3 C 2.500909 1.476947 0.000000 4 C 3.053913 2.500909 1.320636 0.000000 5 C 4.004053 4.042585 3.794805 3.466300 0.000000 6 C 3.466486 3.794984 4.042848 4.003965 1.315103 7 H 1.073009 2.088759 3.468208 4.123296 4.697422 8 H 1.072255 2.102386 2.794511 2.856182 3.685008 9 H 2.063995 1.075219 2.160138 3.393816 4.764413 10 H 3.393815 2.160138 1.075219 2.063996 4.424515 11 H 4.123296 3.468207 2.088758 1.073009 3.903853 12 H 2.856183 2.794510 2.102386 1.072254 3.249348 13 H 4.225078 3.916474 3.424594 3.222284 1.072566 14 H 4.628777 4.771801 4.375863 3.732920 1.074376 15 H 3.733514 4.376350 4.772035 4.628417 2.092463 16 H 3.222082 3.424812 3.917117 4.225369 2.089788 6 7 8 9 10 6 C 0.000000 7 H 3.903927 0.000000 8 H 3.249669 1.821335 0.000000 9 H 4.424617 2.391241 3.039115 0.000000 10 H 4.764963 4.248866 3.832750 2.376592 0.000000 11 H 4.697453 5.190134 3.902238 4.248866 2.391241 12 H 3.684434 3.902239 2.294777 3.832749 3.039115 13 H 2.089789 4.990481 4.098500 4.519245 3.822916 14 H 2.092464 5.372194 4.088097 5.605285 5.058920 15 H 1.074377 4.017101 3.329361 5.059494 5.605790 16 H 1.072566 3.494333 3.344037 3.823090 4.520365 11 12 13 14 15 11 H 0.000000 12 H 1.821336 0.000000 13 H 3.494891 3.344181 0.000000 14 H 4.016371 3.328861 1.823173 0.000000 15 H 5.371799 4.087201 3.052990 2.451609 0.000000 16 H 4.991039 4.098139 2.446060 3.052989 1.823175 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): 4.0116825 1.9657629 1.4855522 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 204.4910362841 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000394 0.000000 -0.000030 Rot= 1.000000 0.000000 0.000165 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=4721706. 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) = -231.653979014 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697251. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.96D-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= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-05 1.55D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-10 8.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-12 6.10D-07. 24 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.00D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 294 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645578 -0.000001221 -0.000020925 2 6 0.000880561 0.000006812 0.000137567 3 6 0.000882096 -0.000007274 0.000138630 4 6 0.000644822 0.000000956 -0.000021449 5 6 -0.001464927 -0.000196566 -0.000109815 6 6 -0.001464978 0.000197245 -0.000109631 7 1 0.000058555 -0.000000027 0.000002170 8 1 0.000035854 0.000002107 -0.000021353 9 1 0.000091969 -0.000000965 0.000030054 10 1 0.000092375 0.000000993 0.000030528 11 1 0.000058720 0.000000023 0.000002312 12 1 0.000035474 -0.000002202 -0.000021870 13 1 -0.000107809 0.000092498 0.000273188 14 1 -0.000140232 0.000093312 -0.000291233 15 1 -0.000140242 -0.000093072 -0.000291295 16 1 -0.000107816 -0.000092621 0.000273124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464978 RMS 0.000389020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000175 at pt 39 Maximum DWI gradient std dev = 0.083529979 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 9.78935 # OF POINTS ALONG THE PATH = 57 # 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 0.909714 1.526883 0.628881 2 6 0 1.508971 0.738183 -0.244568 3 6 0 1.508718 -0.738923 -0.244297 4 6 0 0.908899 -1.527098 0.629241 5 6 0 -2.313211 -0.657126 -0.398277 6 6 0 -2.313176 0.658030 -0.397821 7 1 0 0.970996 2.594961 0.546453 8 1 0 0.336297 1.147572 1.451751 9 1 0 2.064948 1.187729 -1.047613 10 1 0 2.064792 -1.188954 -1.047004 11 1 0 0.969863 -2.595226 0.547239 12 1 0 0.335294 -1.147288 1.451750 13 1 0 -1.768010 -1.222212 -1.129032 14 1 0 -2.852857 -1.225507 0.336692 15 1 0 -2.852792 1.225930 0.337543 16 1 0 -1.767949 1.223591 -1.128189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320632 0.000000 3 C 2.501025 1.477107 0.000000 4 C 3.053981 2.501025 1.320633 0.000000 5 C 4.026437 4.071804 3.825904 3.492082 0.000000 6 C 3.492284 3.826058 4.072091 4.026340 1.315156 7 H 1.073005 2.088721 3.468316 4.123357 4.717478 8 H 1.072288 2.102442 2.794641 2.856266 3.701274 9 H 2.064031 1.075213 2.160254 3.393902 4.795144 10 H 3.393902 2.160254 1.075214 2.064032 4.457645 11 H 4.123357 3.468315 2.088720 1.073005 3.927952 12 H 2.856267 2.794640 2.102442 1.072287 3.267635 13 H 4.221136 3.919698 3.428304 3.217192 1.072646 14 H 4.670971 4.818661 4.426923 3.785149 1.074456 15 H 3.785750 4.427384 4.818916 4.670607 2.092481 16 H 3.217011 3.428500 3.920366 4.221418 2.089780 6 7 8 9 10 6 C 0.000000 7 H 3.927995 0.000000 8 H 3.268069 1.821357 0.000000 9 H 4.457666 2.391251 3.039189 0.000000 10 H 4.795768 4.248942 3.832862 2.376683 0.000000 11 H 4.717538 5.190187 3.902318 4.248943 2.391251 12 H 3.700605 3.902320 2.294860 3.832861 3.039190 13 H 2.089781 4.988007 4.087105 4.528357 3.833824 14 H 2.092481 5.409420 4.128627 5.650205 5.108740 15 H 1.074456 4.066848 3.379037 5.109236 5.650776 16 H 1.072646 3.490974 3.330123 3.833911 4.529555 11 12 13 14 15 11 H 0.000000 12 H 1.821358 0.000000 13 H 3.491562 3.330156 0.000000 14 H 4.066159 3.378429 1.823527 0.000000 15 H 5.409057 4.127652 3.053030 2.451437 0.000000 16 H 4.988591 4.086659 2.445803 3.053029 1.823530 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): 4.0169571 1.9369096 1.4682594 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 204.0713543480 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000395 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000182 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=4721646. 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) = -231.654204138 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697167. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.58D-02 8.99D-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= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-05 1.55D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.50D-10 8.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-12 6.08D-07. 23 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.90D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 293 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000577183 -0.000002425 -0.000041004 2 6 0.000826401 0.000007473 0.000129947 3 6 0.000828297 -0.000007949 0.000131300 4 6 0.000576154 0.000002244 -0.000041682 5 6 -0.001345855 -0.000239506 -0.000082945 6 6 -0.001345839 0.000240112 -0.000082688 7 1 0.000052486 -0.000000063 0.000000440 8 1 0.000030295 0.000002372 -0.000024500 9 1 0.000087384 -0.000001288 0.000031027 10 1 0.000087869 0.000001347 0.000031657 11 1 0.000052682 0.000000070 0.000000623 12 1 0.000029839 -0.000002493 -0.000025193 13 1 -0.000131327 0.000112734 0.000318871 14 1 -0.000097114 0.000113414 -0.000332304 15 1 -0.000097124 -0.000113141 -0.000332360 16 1 -0.000131332 -0.000112900 0.000318811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345855 RMS 0.000364512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000211 at pt 45 Maximum DWI gradient std dev = 0.109234484 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 10.05392 # OF POINTS ALONG THE PATH = 58 # 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 0.917696 1.526916 0.628199 2 6 0 1.520638 0.738257 -0.242748 3 6 0 1.520415 -0.739002 -0.242456 4 6 0 0.916864 -1.527134 0.628547 5 6 0 -2.332052 -0.657148 -0.399326 6 6 0 -2.332016 0.658061 -0.398867 7 1 0 0.979718 2.594987 0.546285 8 1 0 0.340210 1.147619 1.448267 9 1 0 2.080420 1.187769 -1.043156 10 1 0 2.080386 -1.188999 -1.042460 11 1 0 0.978627 -2.595256 0.547100 12 1 0 0.339085 -1.147338 1.448176 13 1 0 -1.761839 -1.222066 -1.110999 14 1 0 -2.896867 -1.225410 0.316706 15 1 0 -2.896801 1.225854 0.317560 16 1 0 -1.761777 1.223441 -1.110152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320632 0.000000 3 C 2.501139 1.477260 0.000000 4 C 3.054050 2.501139 1.320633 0.000000 5 C 4.048062 4.100596 3.856528 3.516938 0.000000 6 C 3.517159 3.856650 4.100912 4.047948 1.315209 7 H 1.073001 2.088687 3.468422 4.123421 4.736917 8 H 1.072319 2.102503 2.794775 2.856357 3.716418 9 H 2.064068 1.075207 2.160364 3.393987 4.825779 10 H 3.393986 2.160364 1.075207 2.064069 4.490667 11 H 4.123420 3.468421 2.088686 1.073001 3.951276 12 H 2.856359 2.794774 2.102503 1.072319 3.284588 13 H 4.214454 3.920635 3.429419 3.208511 1.072732 14 H 4.714151 4.866552 4.479022 3.838337 1.074541 15 H 3.838948 4.479448 4.866834 4.713778 2.092502 16 H 3.208355 3.429583 3.921335 4.214719 2.089762 6 7 8 9 10 6 C 0.000000 7 H 3.951276 0.000000 8 H 3.285174 1.821377 0.000000 9 H 4.490578 2.391261 3.039265 0.000000 10 H 4.826503 4.249015 3.832977 2.376768 0.000000 11 H 4.737012 5.190243 3.902408 4.249016 2.391261 12 H 3.715618 3.902411 2.294957 3.832977 3.039266 13 H 2.089763 4.983234 4.072329 4.535952 3.842978 14 H 2.092502 5.447573 4.170176 5.696143 5.159622 15 H 1.074541 4.117552 3.429702 5.160012 5.696802 16 H 1.072732 3.484353 3.312040 3.842946 4.537253 11 12 13 14 15 11 H 0.000000 12 H 1.821379 0.000000 13 H 3.484982 3.311924 0.000000 14 H 4.116918 3.428951 1.823908 0.000000 15 H 5.447248 4.169087 3.053069 2.451264 0.000000 16 H 4.983848 4.071763 2.445507 3.053068 1.823910 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): 4.0229919 1.9093578 1.4515384 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 203.6719317565 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= 6.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000393 0.000000 -0.000026 Rot= 1.000000 0.000000 0.000197 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=4721522. 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) = -231.654416267 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696999. 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= 4.57D-02 9.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.47D-10 8.68D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-12 6.05D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.82D-15 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000518660 -0.000003359 -0.000057373 2 6 0.000776357 0.000008183 0.000122632 3 6 0.000778747 -0.000008694 0.000124388 4 6 0.000517264 0.000003280 -0.000058262 5 6 -0.001240391 -0.000286906 -0.000060129 6 6 -0.001240285 0.000287439 -0.000059783 7 1 0.000047270 -0.000000078 -0.000000984 8 1 0.000025941 0.000002646 -0.000026991 9 1 0.000082792 -0.000001596 0.000031732 10 1 0.000083381 0.000001697 0.000032582 11 1 0.000047506 0.000000100 -0.000000743 12 1 0.000025387 -0.000002808 -0.000027931 13 1 -0.000163321 0.000135075 0.000366003 14 1 -0.000047984 0.000135564 -0.000375528 15 1 -0.000047999 -0.000135250 -0.000375570 16 1 -0.000163326 -0.000135295 0.000365957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240391 RMS 0.000345702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000347 at pt 15 Maximum DWI gradient std dev = 0.139285762 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 10.31848 # OF POINTS ALONG THE PATH = 59 # 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 0.925290 1.526953 0.627270 2 6 0 1.532211 0.738328 -0.240946 3 6 0 1.532031 -0.739078 -0.240622 4 6 0 0.924434 -1.527174 0.627601 5 6 0 -2.350421 -0.657170 -0.400114 6 6 0 -2.350384 0.658091 -0.399652 7 1 0 0.988047 2.595017 0.545867 8 1 0 0.343530 1.147678 1.444362 9 1 0 2.096023 1.187804 -1.038531 10 1 0 2.096153 -1.189040 -1.037714 11 1 0 0.987012 -2.595289 0.546724 12 1 0 0.342236 -1.147399 1.444149 13 1 0 -1.753857 -1.221900 -1.090142 14 1 0 -2.941758 -1.225314 0.294408 15 1 0 -2.941688 1.225781 0.295269 16 1 0 -1.753792 1.223268 -1.089289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320636 0.000000 3 C 2.501253 1.477406 0.000000 4 C 3.054127 2.501253 1.320637 0.000000 5 C 4.068930 4.128872 3.886590 3.540873 0.000000 6 C 3.541120 3.886666 4.129227 4.068791 1.315261 7 H 1.072999 2.088656 3.468526 4.123492 4.755730 8 H 1.072350 2.102569 2.794917 2.856463 3.730542 9 H 2.064104 1.075199 2.160467 3.394071 4.856168 10 H 3.394069 2.160467 1.075200 2.064107 4.523432 11 H 4.123490 3.468525 2.088654 1.072999 3.973822 12 H 2.856467 2.794916 2.102568 1.072350 3.300307 13 H 4.205178 3.919423 3.428099 3.196417 1.072821 14 H 4.758133 4.915170 4.531829 3.892246 1.074630 15 H 3.892872 4.532209 4.915487 4.757742 2.092525 16 H 3.196292 3.428217 3.920162 4.205417 2.089731 6 7 8 9 10 6 C 0.000000 7 H 3.973765 0.000000 8 H 3.301099 1.821396 0.000000 9 H 4.523194 2.391271 3.039342 0.000000 10 H 4.857026 4.249084 3.833098 2.376844 0.000000 11 H 4.755872 5.190306 3.902515 4.249085 2.391270 12 H 3.729557 3.902520 2.295078 3.833098 3.039343 13 H 2.089733 4.976286 4.054337 4.542126 3.850508 14 H 2.092525 5.486486 4.212672 5.742743 5.211182 15 H 1.074630 4.168984 3.481260 5.211429 5.743522 16 H 1.072822 3.474639 3.289964 3.850312 4.543563 11 12 13 14 15 11 H 0.000000 12 H 1.821398 0.000000 13 H 3.475327 3.289648 0.000000 14 H 4.168421 3.480314 1.824308 0.000000 15 H 5.486209 4.211421 3.053104 2.451095 0.000000 16 H 4.976939 4.053604 2.445168 3.053103 1.824310 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): 4.0297405 1.8830895 1.4354013 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 203.2928570574 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000390 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000212 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=4721492. 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) = -231.654617391 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696957. 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= 4.57D-02 9.04D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 1.31D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.44D-10 8.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.27D-12 5.99D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.75D-15 1.75D-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 0.000469641 -0.000003968 -0.000069756 2 6 0.000729743 0.000008770 0.000115390 3 6 0.000732814 -0.000009343 0.000117708 4 6 0.000467743 0.000004019 -0.000070937 5 6 -0.001147551 -0.000336946 -0.000041342 6 6 -0.001147324 0.000337405 -0.000040887 7 1 0.000042844 -0.000000073 -0.000002111 8 1 0.000022740 0.000002876 -0.000028607 9 1 0.000078163 -0.000001848 0.000031974 10 1 0.000078891 0.000002009 0.000033132 11 1 0.000043136 0.000000115 -0.000001790 12 1 0.000022057 -0.000003096 -0.000029891 13 1 -0.000203270 0.000158649 0.000411899 14 1 0.000006840 0.000158937 -0.000418326 15 1 0.000006814 -0.000158569 -0.000418340 16 1 -0.000203282 -0.000158935 0.000411883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147551 RMS 0.000332413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000518 at pt 15 Maximum DWI gradient std dev = 0.172694296 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 10.58304 # OF POINTS ALONG THE PATH = 60 # 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 0.932543 1.526996 0.626142 2 6 0 1.543634 0.738396 -0.239177 3 6 0 1.543512 -0.739151 -0.238811 4 6 0 0.931652 -1.527220 0.626449 5 6 0 -2.368311 -0.657193 -0.400676 6 6 0 -2.368271 0.658120 -0.400208 7 1 0 0.996018 2.595053 0.545239 8 1 0 0.346410 1.147754 1.440159 9 1 0 2.111597 1.187834 -1.033820 10 1 0 2.111954 -1.189075 -1.032836 11 1 0 0.995058 -2.595327 0.546152 12 1 0 0.344882 -1.147477 1.439774 13 1 0 -1.744414 -1.221712 -1.066416 14 1 0 -2.987169 -1.225222 0.269679 15 1 0 -2.987092 1.225711 0.270551 16 1 0 -1.744342 1.223071 -1.065553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320643 0.000000 3 C 2.501369 1.477547 0.000000 4 C 3.054216 2.501369 1.320644 0.000000 5 C 4.089092 4.156569 3.916028 3.563943 0.000000 6 C 3.564226 3.916041 4.156977 4.088915 1.315313 7 H 1.072996 2.088628 3.468631 4.123575 4.773947 8 H 1.072381 2.102639 2.795068 2.856592 3.743823 9 H 2.064139 1.075190 2.160563 3.394154 4.886161 10 H 3.394151 2.160562 1.075191 2.064142 4.555799 11 H 4.123573 3.468630 2.088626 1.072997 3.995636 12 H 2.856597 2.795067 2.102639 1.072381 3.314974 13 H 4.193596 3.916327 3.424654 3.181267 1.072912 14 H 4.802699 4.964163 4.584964 3.946599 1.074718 15 H 3.947247 4.585279 4.964525 4.802275 2.092549 16 H 3.181181 3.424703 3.917116 4.193794 2.089687 6 7 8 9 10 6 C 0.000000 7 H 3.995500 0.000000 8 H 3.316049 1.821414 0.000000 9 H 4.555357 2.391278 3.039418 0.000000 10 H 4.887204 4.249149 3.833226 2.376910 0.000000 11 H 4.774149 5.190381 3.902646 4.249151 2.391277 12 H 3.742581 3.902653 2.295231 3.833226 3.039420 13 H 2.089688 4.967404 4.033464 4.547065 3.856653 14 H 2.092549 5.525959 4.256029 5.789591 5.262976 15 H 1.074717 4.220867 3.533595 5.263027 5.790534 16 H 1.072912 3.462161 3.264277 3.856230 4.548685 11 12 13 14 15 11 H 0.000000 12 H 1.821417 0.000000 13 H 3.462933 3.263688 0.000000 14 H 4.220398 3.532383 1.824720 0.000000 15 H 5.525741 4.254545 3.053131 2.450934 0.000000 16 H 4.968105 4.032495 2.444783 3.053130 1.824722 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): 4.0371186 1.8580489 1.4198417 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 202.9334383737 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000384 0.000000 -0.000021 Rot= 1.000000 0.000000 0.000223 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=4721408. 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) = -231.654809121 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696851. 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= 4.57D-02 9.06D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.95D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 1.30D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.39D-10 8.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.24D-12 5.91D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.72D-15 1.74D-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 0.000429638 -0.000004183 -0.000077845 2 6 0.000685703 0.000009057 0.000107939 3 6 0.000689716 -0.000009730 0.000111043 4 6 0.000427048 0.000004403 -0.000079434 5 6 -0.001066125 -0.000387230 -0.000026536 6 6 -0.001065733 0.000387609 -0.000025940 7 1 0.000039140 -0.000000049 -0.000002949 8 1 0.000020618 0.000003010 -0.000029114 9 1 0.000073457 -0.000002005 0.000031547 10 1 0.000074377 0.000002247 0.000033132 11 1 0.000039510 0.000000116 -0.000002516 12 1 0.000019757 -0.000003309 -0.000030873 13 1 -0.000249850 0.000182292 0.000453385 14 1 0.000066339 0.000182450 -0.000457648 15 1 0.000066289 -0.000182013 -0.000457615 16 1 -0.000249882 -0.000182664 0.000453425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066125 RMS 0.000324000 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000692 at pt 13 Maximum DWI gradient std dev = 0.207947001 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 10.84760 # OF POINTS ALONG THE PATH = 61 # 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 0.939526 1.527048 0.624877 2 6 0 1.554855 0.738462 -0.237462 3 6 0 1.554811 -0.739221 -0.237036 4 6 0 0.938585 -1.527273 0.625151 5 6 0 -2.385748 -0.657214 -0.401055 6 6 0 -2.385701 0.658147 -0.400578 7 1 0 1.003684 2.595098 0.544446 8 1 0 0.349051 1.147848 1.435812 9 1 0 2.126970 1.187859 -1.029128 10 1 0 2.127641 -1.189105 -1.027910 11 1 0 1.002825 -2.595373 0.545439 12 1 0 0.347198 -1.147572 1.435186 13 1 0 -1.733963 -1.221502 -1.039870 14 1 0 -3.032699 -1.225136 0.242464 15 1 0 -3.032610 1.225648 0.243354 16 1 0 -1.733879 1.222850 -1.038989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320654 0.000000 3 C 2.501488 1.477682 0.000000 4 C 3.054321 2.501488 1.320655 0.000000 5 C 4.108648 4.183661 3.944824 3.586264 0.000000 6 C 3.586598 3.944748 4.184139 4.108413 1.315362 7 H 1.072994 2.088604 3.468737 4.123675 4.791634 8 H 1.072412 2.102714 2.795229 2.856746 3.756522 9 H 2.064172 1.075178 2.160650 3.394236 4.915627 10 H 3.394231 2.160649 1.075179 2.064176 4.587650 11 H 4.123672 3.468735 2.088602 1.072995 4.016807 12 H 2.856753 2.795229 2.102714 1.072412 3.328848 13 H 4.180126 3.911731 3.419528 3.163590 1.073001 14 H 4.847610 5.013152 4.638026 4.001104 1.074801 15 H 4.001783 4.638250 5.013573 4.847137 2.092574 16 H 3.163555 3.419480 3.912586 4.180263 2.089625 6 7 8 9 10 6 C 0.000000 7 H 4.016563 0.000000 8 H 3.330316 1.821431 0.000000 9 H 4.586924 2.391282 3.039494 0.000000 10 H 4.916925 4.249209 3.833361 2.376964 0.000000 11 H 4.791915 5.190471 3.902805 4.249212 2.391281 12 H 3.754915 3.902815 2.295421 3.833362 3.039497 13 H 2.089627 4.956935 4.010209 4.551037 3.861758 14 H 2.092574 5.565767 4.300159 5.836238 5.314533 15 H 1.074801 4.272905 3.586592 5.314311 5.837409 16 H 1.073001 3.447402 3.235562 3.861020 4.552909 11 12 13 14 15 11 H 0.000000 12 H 1.821435 0.000000 13 H 3.448294 3.234594 0.000000 14 H 4.272563 3.585011 1.825133 0.000000 15 H 5.565626 4.298342 3.053145 2.450784 0.000000 16 H 4.957699 4.008905 2.444352 3.053144 1.825134 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): 4.0450033 1.8341398 1.4048325 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 202.5921158526 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000378 0.000000 -0.000019 Rot= 1.000000 0.000000 0.000232 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=4721408. 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) = -231.654992614 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696851. 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= 4.57D-02 9.08D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.29D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.33D-10 8.24D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-12 5.79D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.71D-15 1.74D-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 0.000398015 -0.000003944 -0.000081322 2 6 0.000643227 0.000008897 0.000099968 3 6 0.000648554 -0.000009718 0.000104183 4 6 0.000394458 0.000004388 -0.000083489 5 6 -0.000994684 -0.000435116 -0.000015638 6 6 -0.000994064 0.000435401 -0.000014851 7 1 0.000036082 -0.000000015 -0.000003508 8 1 0.000019497 0.000002998 -0.000028313 9 1 0.000068627 -0.000002030 0.000030247 10 1 0.000069818 0.000002380 0.000032424 11 1 0.000036559 0.000000116 -0.000002917 12 1 0.000018382 -0.000003405 -0.000030726 13 1 -0.000301007 0.000204716 0.000487252 14 1 0.000128856 0.000204915 -0.000490403 15 1 0.000128759 -0.000204386 -0.000490292 16 1 -0.000301079 -0.000205199 0.000487384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994684 RMS 0.000319332 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 13 Maximum DWI gradient std dev = 0.243629430 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26457 NET REACTION COORDINATE UP TO THIS POINT = 11.11217 # OF POINTS ALONG THE PATH = 62 # 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 0.946335 1.527109 0.623551 2 6 0 1.565829 0.738524 -0.235821 3 6 0 1.565896 -0.739287 -0.235310 4 6 0 0.945321 -1.527335 0.623777 5 6 0 -2.402785 -0.657235 -0.401308 6 6 0 -2.402729 0.658172 -0.400816 7 1 0 1.011112 2.595151 0.543542 8 1 0 0.351700 1.147963 1.431509 9 1 0 2.141959 1.187877 -1.024577 10 1 0 2.143072 -1.189129 -1.023025 11 1 0 1.010394 -2.595425 0.544649 12 1 0 0.349387 -1.147685 1.430540 13 1 0 -1.723027 -1.221273 -1.010653 14 1 0 -3.077934 -1.225059 0.212783 15 1 0 -3.077828 1.225593 0.213701 16 1 0 -1.722925 1.222605 -1.009743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320666 0.000000 3 C 2.501609 1.477811 0.000000 4 C 3.054443 2.501610 1.320668 0.000000 5 C 4.127748 4.210158 3.972999 3.608004 0.000000 6 C 3.608408 3.972799 4.210733 4.127429 1.315408 7 H 1.072992 2.088584 3.468844 4.123791 4.808893 8 H 1.072445 2.102793 2.795402 2.856927 3.768971 9 H 2.064200 1.075165 2.160729 3.394316 4.944452 10 H 3.394310 2.160728 1.075166 2.064205 4.618902 11 H 4.123787 3.468842 2.088581 1.072993 4.037476 12 H 2.856938 2.795402 2.102793 1.072445 3.342254 13 H 4.165299 3.906116 3.413280 3.144061 1.073084 14 H 4.892637 5.061762 4.690621 4.055474 1.074875 15 H 4.056202 4.690720 5.062266 4.892086 2.092597 16 H 3.144092 3.413091 3.907059 4.165344 2.089546 6 7 8 9 10 6 C 0.000000 7 H 4.037079 0.000000 8 H 3.344277 1.821446 0.000000 9 H 4.617776 2.391283 3.039569 0.000000 10 H 4.946107 4.249264 3.833503 2.377007 0.000000 11 H 4.809284 5.190577 3.902993 4.249269 2.391282 12 H 3.766846 3.903008 2.295649 3.833505 3.039572 13 H 2.089548 4.945314 3.985213 4.554373 3.866252 14 H 2.092598 5.605685 4.344987 5.882228 5.365390 15 H 1.074874 4.324802 3.640157 5.364786 5.883720 16 H 1.073084 3.430967 3.204582 3.865068 4.556596 11 12 13 14 15 11 H 0.000000 12 H 1.821451 0.000000 13 H 3.432033 3.203083 0.000000 14 H 4.324635 3.638056 1.825536 0.000000 15 H 5.605646 4.342689 3.053143 2.450652 0.000000 16 H 4.946162 3.983432 2.443878 3.053142 1.825537 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): 4.0532356 1.8112295 1.3903262 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 202.2664855004 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= 6.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000370 0.000000 -0.000017 Rot= 1.000000 0.000001 0.000238 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=4721352. 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) = -231.655168528 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696783. 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= 4.56D-02 9.10D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.27D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-10 8.01D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.13D-12 5.63D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.73D-15 1.73D-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 0.000374009 -0.000003243 -0.000079942 2 6 0.000601218 0.000008194 0.000091141 3 6 0.000608400 -0.000009221 0.000096938 4 6 0.000369088 0.000003988 -0.000082934 5 6 -0.000931609 -0.000478057 -0.000008560 6 6 -0.000930662 0.000478232 -0.000007504 7 1 0.000033576 0.000000035 -0.000003795 8 1 0.000019295 0.000002813 -0.000026059 9 1 0.000063584 -0.000001900 0.000027937 10 1 0.000065171 0.000002391 0.000030933 11 1 0.000034205 0.000000111 -0.000002984 12 1 0.000017802 -0.000003358 -0.000029362 13 1 -0.000354142 0.000224666 0.000510715 14 1 0.000192268 0.000225190 -0.000513880 15 1 0.000192091 -0.000224536 -0.000513644 16 1 -0.000354293 -0.000225306 0.000511000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931609 RMS 0.000316948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000979 at pt 11 Maximum DWI gradient std dev = 0.278379802 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 11.37673 # OF POINTS ALONG THE PATH = 63 # 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 0.953083 1.527179 0.622248 2 6 0 1.576520 0.738583 -0.234279 3 6 0 1.576746 -0.739350 -0.233645 4 6 0 0.951964 -1.527403 0.622405 5 6 0 -2.419507 -0.657256 -0.401501 6 6 0 -2.419436 0.658194 -0.400984 7 1 0 1.018383 2.595214 0.542585 8 1 0 0.354637 1.148097 1.427462 9 1 0 2.156373 1.187888 -1.020308 10 1 0 2.158115 -1.189147 -1.018275 11 1 0 1.017862 -2.595485 0.543856 12 1 0 0.351666 -1.147815 1.426000 13 1 0 -1.712173 -1.221025 -0.979011 14 1 0 -3.122479 -1.224993 0.180730 15 1 0 -3.122346 1.225549 0.181694 16 1 0 -1.712043 1.222340 -0.978053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320681 0.000000 3 C 2.501732 1.477934 0.000000 4 C 3.054583 2.501734 1.320683 0.000000 5 C 4.146586 4.236102 4.000619 3.629374 0.000000 6 C 3.629879 4.000240 4.236816 4.146143 1.315450 7 H 1.072990 2.088567 3.468951 4.123925 4.825861 8 H 1.072479 2.102876 2.795583 2.857135 3.781571 9 H 2.064223 1.075149 2.160799 3.394395 4.972540 10 H 3.394385 2.160797 1.075151 2.064230 4.649509 11 H 4.123918 3.468948 2.088563 1.072991 4.057824 12 H 2.857151 2.795585 2.102876 1.072479 3.355563 13 H 4.149728 3.900025 3.406548 3.123464 1.073162 14 H 4.937570 5.109644 4.742391 4.109454 1.074937 15 H 4.110254 4.742311 5.110264 4.936899 2.092618 16 H 3.123585 3.406152 3.901090 4.149637 2.089449 6 7 8 9 10 6 C 0.000000 7 H 4.057212 0.000000 8 H 3.358378 1.821459 0.000000 9 H 4.647813 2.391280 3.039641 0.000000 10 H 4.974705 4.249313 3.833650 2.377037 0.000000 11 H 4.826403 5.190699 3.903208 4.249321 2.391279 12 H 3.778696 3.903229 2.295914 3.833654 3.039646 13 H 2.089450 4.933038 3.959237 4.557435 3.870618 14 H 2.092619 5.645499 4.390471 5.927121 5.415124 15 H 1.074936 4.376284 3.694232 5.413973 5.929077 16 H 1.073161 3.413554 3.172252 3.868800 4.560154 11 12 13 14 15 11 H 0.000000 12 H 1.821468 0.000000 13 H 3.414873 3.169995 0.000000 14 H 4.376361 3.691387 1.825919 0.000000 15 H 5.645598 4.387472 3.053121 2.450542 0.000000 16 H 4.934002 3.956766 2.443365 3.053121 1.825919 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): 4.0616244 1.7891567 1.3762594 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 201.9534210203 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000362 0.000000 -0.000016 Rot= 1.000000 0.000001 0.000240 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=4721324. 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) = -231.655337012 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696745. 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= 4.56D-02 9.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.98D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.59D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.25D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.16D-10 7.73D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.06D-12 5.43D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.78D-15 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356715 -0.000002106 -0.000073525 2 6 0.000558525 0.000006916 0.000081124 3 6 0.000568362 -0.000008224 0.000089200 4 6 0.000349842 0.000003256 -0.000077715 5 6 -0.000875146 -0.000513856 -0.000005204 6 6 -0.000873709 0.000513887 -0.000003749 7 1 0.000031522 0.000000088 -0.000003826 8 1 0.000019960 0.000002446 -0.000022306 9 1 0.000058218 -0.000001610 0.000024521 10 1 0.000060404 0.000002280 0.000028651 11 1 0.000032371 0.000000117 -0.000002704 12 1 0.000017883 -0.000003162 -0.000026821 13 1 -0.000406325 0.000241048 0.000521730 14 1 0.000254158 0.000242291 -0.000526034 15 1 0.000253842 -0.000241448 -0.000525601 16 1 -0.000406621 -0.000241923 0.000522259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875146 RMS 0.000315293 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001078 at pt 13 Maximum DWI gradient std dev = 0.311760890 at pt 89 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26456 NET REACTION COORDINATE UP TO THIS POINT = 11.64129 # OF POINTS ALONG THE PATH = 64 # 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 0.959902 1.527259 0.621063 2 6 0 1.586897 0.738639 -0.232865 3 6 0 1.587352 -0.739409 -0.232051 4 6 0 0.958628 -1.527478 0.621119 5 6 0 -2.436016 -0.657275 -0.401705 6 6 0 -2.435924 0.658212 -0.401148 7 1 0 1.025583 2.595285 0.541634 8 1 0 0.358188 1.148249 1.423919 9 1 0 2.170002 1.187893 -1.016489 10 1 0 2.172661 -1.189160 -1.013749 11 1 0 1.025346 -2.595548 0.543147 12 1 0 0.354255 -1.147957 1.421734 13 1 0 -1.701971 -1.220765 -0.945285 14 1 0 -3.165971 -1.224943 0.146481 15 1 0 -3.165799 1.225515 0.147519 16 1 0 -1.701799 1.222058 -0.944249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320696 0.000000 3 C 2.501856 1.478048 0.000000 4 C 3.054738 2.501859 1.320699 0.000000 5 C 4.165393 4.261562 4.027781 3.650620 0.000000 6 C 3.651273 4.027143 4.262475 4.164763 1.315487 7 H 1.072988 2.088554 3.469057 4.124073 4.842695 8 H 1.072515 2.102961 2.795771 2.857365 3.794785 9 H 2.064240 1.075131 2.160860 3.394470 4.999801 10 H 3.394455 2.160858 1.075134 2.064250 4.679466 11 H 4.124063 3.469054 2.088548 1.072989 4.078072 12 H 2.857388 2.795774 2.102961 1.072515 3.369170 13 H 4.134084 3.894029 3.400008 3.102657 1.073230 14 H 4.982236 5.156483 4.793028 4.162827 1.074983 15 H 4.163736 4.792688 5.157271 4.981382 2.092636 16 H 3.102903 3.399307 3.895266 4.133787 2.089335 6 7 8 9 10 6 C 0.000000 7 H 4.077147 0.000000 8 H 3.373140 1.821472 0.000000 9 H 4.676940 2.391275 3.039710 0.000000 10 H 5.002711 4.249356 3.833800 2.377056 0.000000 11 H 4.843453 5.190834 3.903444 4.249368 2.391272 12 H 3.790810 3.903476 2.296210 3.833806 3.039717 13 H 2.089336 4.920642 3.933143 4.560579 3.875366 14 H 2.092639 5.685017 4.436619 5.970502 5.463370 15 H 1.074981 4.427107 3.748819 5.461419 5.973136 16 H 1.073229 3.395911 3.139620 3.872626 4.564016 11 12 13 14 15 11 H 0.000000 12 H 1.821483 0.000000 13 H 3.397605 3.136263 0.000000 14 H 4.427533 3.744888 1.826271 0.000000 15 H 5.685309 4.432580 3.053080 2.450458 0.000000 16 H 4.921766 3.929657 2.442823 3.053081 1.826270 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): 4.0699516 1.7677427 1.3625577 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 201.6492562420 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000354 0.000000 -0.000016 Rot= 1.000000 0.000001 0.000238 -0.000001 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=4721324. 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) = -231.655497750 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696745. 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= 4.56D-02 9.13D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.98D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.58D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.13D-07 1.22D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-10 7.60D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-12 5.18D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.86D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-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 0.000345132 -0.000000611 -0.000062030 2 6 0.000514016 0.000005106 0.000069565 3 6 0.000527732 -0.000006780 0.000080982 4 6 0.000335421 0.000002306 -0.000067992 5 6 -0.000823460 -0.000540730 -0.000005455 6 6 -0.000821264 0.000540561 -0.000003386 7 1 0.000029805 0.000000135 -0.000003623 8 1 0.000021474 0.000001925 -0.000017114 9 1 0.000052374 -0.000001176 0.000019985 10 1 0.000055498 0.000002065 0.000025686 11 1 0.000030981 0.000000143 -0.000002058 12 1 0.000018456 -0.000002837 -0.000023273 13 1 -0.000454447 0.000252967 0.000519141 14 1 0.000311923 0.000255408 -0.000525614 15 1 0.000311363 -0.000254266 -0.000524871 16 1 -0.000455004 -0.000254216 0.000520058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823460 RMS 0.000312913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001159 at pt 13 Maximum DWI gradient std dev = 0.343494992 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26454 NET REACTION COORDINATE UP TO THIS POINT = 11.90583 # OF POINTS ALONG THE PATH = 65 # 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 0.966943 1.527347 0.620102 2 6 0 1.596920 0.738689 -0.231619 3 6 0 1.597717 -0.739463 -0.230532 4 6 0 0.965432 -1.527555 0.620007 5 6 0 -2.452431 -0.657294 -0.401999 6 6 0 -2.452307 0.658223 -0.401378 7 1 0 1.032799 2.595365 0.540746 8 1 0 0.362728 1.148416 1.421167 9 1 0 2.182600 1.187891 -1.013324 10 1 0 2.186628 -1.189169 -1.009521 11 1 0 1.032981 -2.595613 0.542624 12 1 0 0.357354 -1.148105 1.417898 13 1 0 -1.692973 -1.220499 -0.909907 14 1 0 -3.208096 -1.224910 0.110283 15 1 0 -3.207863 1.225492 0.111444 16 1 0 -1.692737 1.221764 -0.908741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320713 0.000000 3 C 2.501976 1.478154 0.000000 4 C 3.054903 2.501981 1.320715 0.000000 5 C 4.184431 4.286612 4.054609 3.672008 0.000000 6 C 3.672883 4.053583 4.287821 4.183515 1.315517 7 H 1.072984 2.088545 3.469161 4.124232 4.859566 8 H 1.072553 2.103048 2.795961 2.857610 3.809153 9 H 2.064251 1.075112 2.160913 3.394542 5.026126 10 H 3.394520 2.160908 1.075116 2.064264 4.708805 11 H 4.124217 3.469157 2.088537 1.072985 4.098474 12 H 2.857643 2.795966 2.103048 1.072554 3.383461 13 H 4.119070 3.888687 3.394346 3.082538 1.073288 14 H 5.026508 5.202000 4.842278 4.215418 1.075012 15 H 4.216497 4.841550 5.203037 5.025366 2.092650 16 H 3.082959 3.393184 3.890176 4.118457 2.089206 6 7 8 9 10 6 C 0.000000 7 H 4.097082 0.000000 8 H 3.389157 1.821482 0.000000 9 H 4.705040 2.391267 3.039777 0.000000 10 H 5.030151 4.249393 3.833949 2.377067 0.000000 11 H 4.860640 5.190977 3.903694 4.249411 2.391263 12 H 3.803522 3.903740 2.296530 3.833959 3.039785 13 H 2.089207 4.908670 3.907885 4.564110 3.881006 14 H 2.092655 5.724071 4.483512 6.011964 5.509835 15 H 1.075009 4.477060 3.804002 5.506688 6.015620 16 H 1.073287 3.378807 3.107859 3.876896 4.568613 11 12 13 14 15 11 H 0.000000 12 H 1.821498 0.000000 13 H 3.381066 3.102862 0.000000 14 H 4.477999 3.798445 1.826583 0.000000 15 H 5.724641 4.477897 3.053018 2.450403 0.000000 16 H 4.910027 3.902871 2.442263 3.053022 1.826581 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): 4.0779752 1.7468039 1.3491428 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 201.3500032424 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000345 0.000000 -0.000016 Rot= 1.000000 0.000002 0.000233 -0.000001 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=4721324. 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) = -231.655650053 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696745. 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= 4.56D-02 9.15D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 1.99D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 1.18D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.93D-10 7.49D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 4.89D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-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 0.000338214 0.000001116 -0.000045569 2 6 0.000466607 0.000002887 0.000056081 3 6 0.000486146 -0.000005006 0.000072500 4 6 0.000324275 0.000001298 -0.000054225 5 6 -0.000774724 -0.000557254 -0.000009157 6 6 -0.000771303 0.000556792 -0.000006112 7 1 0.000028290 0.000000160 -0.000003224 8 1 0.000023902 0.000001320 -0.000010679 9 1 0.000045830 -0.000000651 0.000014393 10 1 0.000050490 0.000001784 0.000022279 11 1 0.000029971 0.000000209 -0.000001018 12 1 0.000019293 -0.000002428 -0.000019057 13 1 -0.000495290 0.000259703 0.000502693 14 1 0.000362804 0.000263886 -0.000512187 15 1 0.000361814 -0.000262244 -0.000510947 16 1 -0.000496318 -0.000261571 0.000504228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774724 RMS 0.000308563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001210 at pt 13 Maximum DWI gradient std dev = 0.373714987 at pt 87 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966777 1.527348 0.620103 2 6 0 1.596593 0.738688 -0.231731 3 6 0 1.597377 -0.739462 -0.230652 4 6 0 0.965276 -1.527556 0.620013 5 6 0 -2.451958 -0.657295 -0.401891 6 6 0 -2.451836 0.658223 -0.401271 7 1 0 1.032616 2.595365 0.540733 8 1 0 0.362749 1.148417 1.421305 9 1 0 2.182113 1.187890 -1.013548 10 1 0 2.186087 -1.189168 -1.009778 11 1 0 1.032780 -2.595614 0.542600 12 1 0 0.357432 -1.148107 1.418071 13 1 0 -1.692228 -1.220472 -0.907549 14 1 0 -3.207921 -1.224895 0.108086 15 1 0 -3.207690 1.225483 0.109245 16 1 0 -1.691993 1.221732 -0.906384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320709 0.000000 3 C 2.501973 1.478151 0.000000 4 C 3.054904 2.501977 1.320710 0.000000 5 C 4.183884 4.285848 4.053787 3.671394 0.000000 6 C 3.672261 4.052777 4.287046 4.182979 1.315518 7 H 1.072984 2.088545 3.469159 4.124233 4.859073 8 H 1.072550 2.103040 2.795954 2.857611 3.808834 9 H 2.064240 1.075106 2.160909 3.394534 5.025281 10 H 3.394509 2.160900 1.075106 2.064245 4.707853 11 H 4.124218 3.469156 2.088537 1.072985 4.097871 12 H 2.857641 2.795955 2.103033 1.072546 3.383169 13 H 4.117590 3.887337 3.392796 3.080597 1.072404 14 H 5.026441 5.201394 4.841620 4.215359 1.074117 15 H 4.216430 4.840907 5.202424 5.025312 2.092186 16 H 3.081010 3.391650 3.888811 4.116983 2.088732 6 7 8 9 10 6 C 0.000000 7 H 4.096498 0.000000 8 H 3.388799 1.821479 0.000000 9 H 4.704138 2.391259 3.039762 0.000000 10 H 5.029261 4.249385 3.833932 2.377064 0.000000 11 H 4.860134 5.190979 3.903695 4.249407 2.391252 12 H 3.803264 3.903739 2.296532 3.833942 3.039757 13 H 2.088736 4.907434 3.906165 4.563109 3.879789 14 H 2.092186 5.723961 4.484065 6.010995 5.508741 15 H 1.074116 4.476936 3.804665 5.505638 6.014615 16 H 1.072400 3.377056 3.105716 3.875736 4.567563 11 12 13 14 15 11 H 0.000000 12 H 1.821489 0.000000 13 H 3.379293 3.100783 0.000000 14 H 4.477859 3.799171 1.824516 0.000000 15 H 5.724523 4.478510 3.051753 2.450378 0.000000 16 H 4.908775 3.901201 2.442204 3.051748 1.824515 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): 4.0782167 1.7474657 1.3495123 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 201.3741264548 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000011 0.000000 0.000003 Rot= 1.000000 0.000000 0.000008 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=4721324. 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) = -231.655652784 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342536 0.000004422 -0.000038770 2 6 0.000466939 0.000002298 0.000053997 3 6 0.000486549 -0.000002468 0.000069730 4 6 0.000328912 -0.000003700 -0.000047423 5 6 -0.000779741 -0.000000940 -0.000016674 6 6 -0.000777892 0.000000381 -0.000012728 7 1 0.000028909 0.000000334 -0.000003411 8 1 0.000020800 0.000000715 -0.000008909 9 1 0.000047737 -0.000000033 0.000010914 10 1 0.000054329 -0.000000020 0.000016075 11 1 0.000030910 -0.000000260 -0.000001639 12 1 0.000013857 -0.000000616 -0.000014160 13 1 0.000033266 0.000001020 0.000147752 14 1 -0.000165500 0.000000037 -0.000151896 15 1 -0.000165197 -0.000000010 -0.000151279 16 1 0.000033585 -0.000001161 0.000148421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779741 RMS 0.000207186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000207 Magnitude of corrector gradient = 0.0014389008 Magnitude of analytic gradient = 0.0014354299 Magnitude of difference = 0.0000076038 Angle between gradients (degrees)= 0.2697 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001560 at pt 47 Maximum DWI gradient std dev = 0.624813617 at pt 54 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 12.17036 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974375 1.527443 0.619478 2 6 0 1.606529 0.738735 -0.230608 3 6 0 1.607853 -0.739513 -0.229098 4 6 0 0.972495 -1.527629 0.619151 5 6 0 -2.468876 -0.657314 -0.402455 6 6 0 -2.468702 0.658225 -0.401724 7 1 0 1.040109 2.595451 0.539961 8 1 0 0.368724 1.148596 1.419554 9 1 0 2.193839 1.187881 -1.011093 10 1 0 2.199981 -1.189177 -1.005642 11 1 0 1.040929 -2.595672 0.542408 12 1 0 0.361120 -1.148249 1.414608 13 1 0 -1.685688 -1.220238 -0.873354 14 1 0 -3.248590 -1.224901 0.072444 15 1 0 -3.248262 1.225481 0.073811 16 1 0 -1.685350 1.221467 -0.871968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320729 0.000000 3 C 2.502091 1.478249 0.000000 4 C 3.055072 2.502098 1.320732 0.000000 5 C 4.203984 4.311312 4.081241 3.693801 0.000000 6 C 3.695019 4.079616 4.312977 4.202616 1.315540 7 H 1.072980 2.088541 3.469260 4.124395 4.876639 8 H 1.072595 2.103136 2.796149 2.857860 3.825311 9 H 2.064257 1.075092 2.160959 3.394609 5.051346 10 H 3.394576 2.160951 1.075097 2.064272 4.737609 11 H 4.124372 3.469255 2.088529 1.072981 4.119312 12 H 2.857908 2.796156 2.103136 1.072596 3.398766 13 H 4.105390 3.884507 3.390218 3.063984 1.073318 14 H 5.070313 5.245940 4.889945 4.267094 1.075006 15 H 4.268441 4.888618 5.247362 5.068708 2.092651 16 H 3.064664 3.388339 3.886374 4.104279 2.089061 6 7 8 9 10 6 C 0.000000 7 H 4.117204 0.000000 8 H 3.407125 1.821492 0.000000 9 H 4.731929 2.391258 3.039841 0.000000 10 H 5.057095 4.249424 3.834092 2.377072 0.000000 11 H 4.878191 5.191124 3.903945 4.249452 2.391252 12 H 3.817106 3.904014 2.296863 3.834109 3.039851 13 H 2.089060 4.897644 3.884509 4.568232 3.888044 14 H 2.092660 5.762517 4.531352 6.051083 5.554319 15 H 1.075001 4.525951 3.859989 5.549314 6.056330 16 H 1.073318 3.362960 3.078246 3.881828 4.574370 11 12 13 14 15 11 H 0.000000 12 H 1.821513 0.000000 13 H 3.366102 3.070729 0.000000 14 H 4.527676 3.851919 1.826805 0.000000 15 H 5.763502 4.523269 3.052917 2.450383 0.000000 16 H 4.899348 3.877115 2.441706 3.052925 1.826802 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): 4.0854402 1.7261663 1.3359396 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 201.0518523959 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000345 0.000000 -0.000019 Rot= 1.000000 0.000003 0.000212 -0.000002 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721212. 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) = -231.655793131 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696609. 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= 4.56D-02 9.16D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.00D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.56D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.14D-07 1.14D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.80D-10 7.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.77D-12 4.59D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 5.83D-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 0.000335065 0.000002865 -0.000024361 2 6 0.000415134 0.000000539 0.000040184 3 6 0.000443724 -0.000003154 0.000064326 4 6 0.000314631 0.000000484 -0.000037265 5 6 -0.000727355 -0.000553837 -0.000016196 6 6 -0.000721849 0.000552912 -0.000011568 7 1 0.000026831 0.000000135 -0.000002684 8 1 0.000027501 0.000000789 -0.000003425 9 1 0.000038208 -0.000000145 0.000007937 10 1 0.000045490 0.000001509 0.000018893 11 1 0.000029330 0.000000336 0.000000469 12 1 0.000020098 -0.000002021 -0.000014801 13 1 -0.000516033 0.000256703 0.000467254 14 1 0.000394470 0.000263227 -0.000480308 15 1 0.000392687 -0.000260697 -0.000478249 16 1 -0.000517931 -0.000259645 0.000469794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727355 RMS 0.000298311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001262 at pt 18 Maximum DWI gradient std dev = 0.383103481 at pt 131 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.974195 1.527443 0.619465 2 6 0 1.606214 0.738733 -0.230717 3 6 0 1.607517 -0.739511 -0.229222 4 6 0 0.972331 -1.527630 0.619147 5 6 0 -2.468399 -0.657315 -0.402333 6 6 0 -2.468226 0.658226 -0.401604 7 1 0 1.039919 2.595452 0.539940 8 1 0 0.368701 1.148597 1.419660 9 1 0 2.193391 1.187880 -1.011298 10 1 0 2.199447 -1.189176 -1.005904 11 1 0 1.040712 -2.595674 0.542368 12 1 0 0.361189 -1.148251 1.414776 13 1 0 -1.685062 -1.220214 -0.871014 14 1 0 -3.248286 -1.224883 0.070280 15 1 0 -3.247962 1.225472 0.071644 16 1 0 -1.684726 1.221434 -0.869627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320728 0.000000 3 C 2.502089 1.478246 0.000000 4 C 3.055074 2.502095 1.320728 0.000000 5 C 4.203415 4.310553 4.080418 3.693168 0.000000 6 C 3.694373 4.078817 4.312200 4.202063 1.315541 7 H 1.072980 2.088541 3.469258 4.124397 4.876132 8 H 1.072595 2.103134 2.796145 2.857863 3.824933 9 H 2.064251 1.075089 2.160955 3.394604 5.050531 10 H 3.394567 2.160943 1.075088 2.064257 4.736661 11 H 4.124374 3.469254 2.088530 1.072981 4.118684 12 H 2.857907 2.796148 2.103123 1.072589 3.398451 13 H 4.103998 3.883291 3.388812 3.062159 1.072443 14 H 5.070133 5.245241 4.889183 4.266910 1.074114 15 H 4.268244 4.887879 5.246651 5.068550 2.092190 16 H 3.062825 3.386958 3.885136 4.102896 2.088589 6 7 8 9 10 6 C 0.000000 7 H 4.116605 0.000000 8 H 3.406703 1.821491 0.000000 9 H 4.731061 2.391254 3.039835 0.000000 10 H 5.056209 4.249417 3.834080 2.377069 0.000000 11 H 4.877663 5.191126 3.903947 4.249450 2.391244 12 H 3.816829 3.904013 2.296865 3.834097 3.039828 13 H 2.088595 4.896490 3.882833 4.567384 3.886974 14 H 2.092192 5.762312 4.531758 6.050048 5.553129 15 H 1.074114 4.525711 3.860480 5.548198 6.055237 16 H 1.072438 3.361323 3.076151 3.880849 4.573446 11 12 13 14 15 11 H 0.000000 12 H 1.821505 0.000000 13 H 3.364429 3.068738 0.000000 14 H 4.527410 3.852512 1.824754 0.000000 15 H 5.763286 4.523774 3.051662 2.450356 0.000000 16 H 4.898168 3.875521 2.441648 3.051657 1.824751 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): 4.0856746 1.7268235 1.3363094 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 201.0757477882 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000011 0.000000 0.000003 Rot= 1.000000 0.000000 0.000006 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=4721212. 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) = -231.655795772 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339917 0.000004466 -0.000018238 2 6 0.000414992 0.000001887 0.000038813 3 6 0.000443610 -0.000002055 0.000061905 4 6 0.000319783 -0.000003206 -0.000030807 5 6 -0.000730070 -0.000000974 -0.000025262 6 6 -0.000727315 -0.000000122 -0.000018998 7 1 0.000027366 0.000000339 -0.000002708 8 1 0.000025664 0.000000714 -0.000003347 9 1 0.000038751 -0.000000063 0.000006173 10 1 0.000048388 -0.000000017 0.000013735 11 1 0.000030262 -0.000000213 -0.000000099 12 1 0.000015494 -0.000000541 -0.000011018 13 1 0.000024022 0.000000900 0.000141322 14 1 -0.000147909 -0.000000050 -0.000147420 15 1 -0.000147455 0.000000025 -0.000146440 16 1 0.000024501 -0.000001091 0.000142390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730070 RMS 0.000193189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000198 Magnitude of corrector gradient = 0.0013418570 Magnitude of analytic gradient = 0.0013384533 Magnitude of difference = 0.0000073838 Angle between gradients (degrees)= 0.2801 Pt 67 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001286 at pt 74 Maximum DWI gradient std dev = 0.652300591 at pt 107 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 12.43487 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982384 1.527546 0.619334 2 6 0 1.615623 0.738774 -0.229909 3 6 0 1.617793 -0.739556 -0.227717 4 6 0 0.979906 -1.527693 0.618637 5 6 0 -2.485467 -0.657340 -0.403183 6 6 0 -2.485209 0.658214 -0.402262 7 1 0 1.047551 2.595545 0.539309 8 1 0 0.376759 1.148789 1.419535 9 1 0 2.203259 1.187860 -1.010157 10 1 0 2.212800 -1.189187 -1.002049 11 1 0 1.049390 -2.595719 0.542676 12 1 0 0.365563 -1.148374 1.411895 13 1 0 -1.680554 -1.219994 -0.836330 14 1 0 -3.287246 -1.224914 0.033414 15 1 0 -3.286763 1.225473 0.035139 16 1 0 -1.680047 1.221165 -0.834559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320744 0.000000 3 C 2.502197 1.478333 0.000000 4 C 3.055240 2.502207 1.320748 0.000000 5 C 4.224365 4.335678 4.107833 3.716240 0.000000 6 C 3.718010 4.105243 4.338071 4.222256 1.315555 7 H 1.072974 2.088541 3.469352 4.124556 4.894055 8 H 1.072642 2.103226 2.796327 2.858107 3.844053 9 H 2.064258 1.075072 2.160999 3.394671 5.075168 10 H 3.394620 2.160985 1.075078 2.064277 4.766048 11 H 4.124521 3.469345 2.088523 1.072976 4.140914 12 H 2.858176 2.796338 2.103222 1.072641 3.415259 13 H 4.093797 3.881920 3.388263 3.047893 1.073350 14 H 5.113618 5.288057 4.935907 4.317725 1.074992 15 H 4.319508 4.933611 5.290095 5.111248 2.092651 16 H 3.048969 3.385225 3.884384 4.091864 2.088916 6 7 8 9 10 6 C 0.000000 7 H 4.137657 0.000000 8 H 3.427896 1.821500 0.000000 9 H 4.757289 2.391251 3.039906 0.000000 10 H 5.083692 4.249446 3.834220 2.377080 0.000000 11 H 4.896364 5.191265 3.904183 4.249491 2.391241 12 H 3.831688 3.904286 2.297203 3.834248 3.039914 13 H 2.088912 4.888076 3.864272 4.572962 3.897001 14 H 2.092666 5.800199 4.580473 6.087378 5.596782 15 H 1.074984 4.573572 3.917120 5.588774 6.095206 16 H 1.073350 3.349064 3.052316 3.887417 4.581714 11 12 13 14 15 11 H 0.000000 12 H 1.821529 0.000000 13 H 3.353635 3.040763 0.000000 14 H 4.576556 3.905008 1.827003 0.000000 15 H 5.801838 4.568380 3.052815 2.450388 0.000000 16 H 4.890317 3.853025 2.441160 3.052830 1.827000 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): 4.0920646 1.7056754 1.3228843 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 200.7505446344 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000335 0.000000 -0.000018 Rot= 1.000000 0.000005 0.000200 -0.000002 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721212. 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) = -231.655925790 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696609. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.54D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-07 1.10D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.67D-10 7.61D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-12 4.40D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.10D-15 1.63D-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 0.000334788 0.000004356 0.000001239 2 6 0.000358547 -0.000001574 0.000021082 3 6 0.000401853 -0.000001297 0.000057547 4 6 0.000303982 0.000000002 -0.000018657 5 6 -0.000679730 -0.000545995 -0.000026075 6 6 -0.000670639 0.000544335 -0.000018733 7 1 0.000025101 -0.000000061 -0.000002095 8 1 0.000033022 0.000000664 0.000003974 9 1 0.000028788 0.000000074 0.000000984 10 1 0.000040904 0.000001307 0.000016107 11 1 0.000029003 0.000000621 0.000002470 12 1 0.000020316 -0.000001688 -0.000011189 13 1 -0.000531750 0.000251107 0.000425989 14 1 0.000422124 0.000260731 -0.000443092 15 1 0.000418924 -0.000256623 -0.000439705 16 1 -0.000535234 -0.000255958 0.000430154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679730 RMS 0.000286984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001225 at pt 18 Maximum DWI gradient std dev = 0.406001561 at pt 130 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982177 1.527547 0.619306 2 6 0 1.615312 0.738773 -0.230013 3 6 0 1.617446 -0.739554 -0.227847 4 6 0 0.979725 -1.527695 0.618624 5 6 0 -2.484963 -0.657340 -0.403047 6 6 0 -2.484709 0.658215 -0.402129 7 1 0 1.047348 2.595546 0.539282 8 1 0 0.376667 1.148790 1.419595 9 1 0 2.202854 1.187858 -1.010331 10 1 0 2.212249 -1.189184 -1.002327 11 1 0 1.049141 -2.595721 0.542614 12 1 0 0.365627 -1.148377 1.412066 13 1 0 -1.679947 -1.219975 -0.833888 14 1 0 -3.286870 -1.224894 0.031167 15 1 0 -3.286393 1.225468 0.032887 16 1 0 -1.679445 1.221132 -0.832118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320745 0.000000 3 C 2.502195 1.478330 0.000000 4 C 3.055242 2.502205 1.320745 0.000000 5 C 4.223742 4.334897 4.106972 3.715561 0.000000 6 C 3.717307 4.104423 4.337259 4.221663 1.315556 7 H 1.072974 2.088542 3.469350 4.124558 4.893514 8 H 1.072642 2.103227 2.796327 2.858112 3.843574 9 H 2.064257 1.075072 2.160995 3.394668 5.074366 10 H 3.394613 2.160977 1.075071 2.064265 4.765061 11 H 4.124524 3.469344 2.088525 1.072975 4.140228 12 H 2.858176 2.796332 2.103212 1.072636 3.414911 13 H 4.092378 3.880733 3.386870 3.046036 1.072490 14 H 5.113374 5.287304 4.935074 4.317479 1.074110 15 H 4.319239 4.932819 5.289322 5.111042 2.092199 16 H 3.047090 3.383877 3.883159 4.090463 2.088450 6 7 8 9 10 6 C 0.000000 7 H 4.137020 0.000000 8 H 3.427363 1.821501 0.000000 9 H 4.756436 2.391251 3.039905 0.000000 10 H 5.082769 4.249440 3.834214 2.377075 0.000000 11 H 4.895788 5.191268 3.904187 4.249490 2.391236 12 H 3.831383 3.904287 2.297206 3.834241 3.039897 13 H 2.088458 4.886915 3.862499 4.572192 3.895961 14 H 2.092202 5.799947 4.580787 6.086309 5.595507 15 H 1.074110 4.573276 3.917505 5.587625 6.094037 16 H 1.072482 3.347410 3.050089 3.886530 4.580817 11 12 13 14 15 11 H 0.000000 12 H 1.821521 0.000000 13 H 3.351918 3.038718 0.000000 14 H 4.576214 3.905569 1.824978 0.000000 15 H 5.801565 4.568865 3.051583 2.450363 0.000000 16 H 4.889114 3.851397 2.441108 3.051577 1.824975 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): 4.0923051 1.7063535 1.3232679 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 200.7746978574 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= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000011 0.000000 0.000002 Rot= 1.000000 0.000000 0.000007 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=4721212. 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) = -231.655928341 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340672 0.000004491 0.000006130 2 6 0.000357889 0.000001448 0.000020728 3 6 0.000401030 -0.000001627 0.000055617 4 6 0.000310021 -0.000002336 -0.000012664 5 6 -0.000679859 -0.000001481 -0.000036718 6 6 -0.000675609 -0.000000494 -0.000026594 7 1 0.000025657 0.000000340 -0.000002022 8 1 0.000031848 0.000000710 0.000003334 9 1 0.000028386 -0.000000106 0.000000441 10 1 0.000042933 -0.000000025 0.000011848 11 1 0.000029990 -0.000000131 0.000001929 12 1 0.000016473 -0.000000409 -0.000008203 13 1 0.000013919 0.000000856 0.000131195 14 1 -0.000129356 0.000000006 -0.000139767 15 1 -0.000128656 -0.000000100 -0.000138180 16 1 0.000014662 -0.000001143 0.000132926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679859 RMS 0.000179029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000218 Magnitude of corrector gradient = 0.0012438708 Magnitude of analytic gradient = 0.0012403515 Magnitude of difference = 0.0000078325 Angle between gradients (degrees)= 0.3228 Pt 68 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001267 at pt 78 Maximum DWI gradient std dev = 0.684854247 at pt 107 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 12.69932 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991199 1.527661 0.619853 2 6 0 1.623992 0.738806 -0.229670 3 6 0 1.627589 -0.739592 -0.226325 4 6 0 0.987701 -1.527734 0.618536 5 6 0 -2.502274 -0.657378 -0.404306 6 6 0 -2.501873 0.658182 -0.403044 7 1 0 1.055082 2.595651 0.538763 8 1 0 0.387722 1.149002 1.421793 9 1 0 2.210062 1.187821 -1.011114 10 1 0 2.225340 -1.189202 -0.998528 11 1 0 1.058626 -2.595737 0.543687 12 1 0 0.370454 -1.148460 1.409624 13 1 0 -1.677882 -1.219789 -0.799519 14 1 0 -3.323907 -1.224956 -0.006424 15 1 0 -3.323156 1.225465 -0.004058 16 1 0 -1.677085 1.220859 -0.797056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320761 0.000000 3 C 2.502287 1.478406 0.000000 4 C 3.055397 2.502303 1.320762 0.000000 5 C 4.245898 4.359576 4.134514 3.739472 0.000000 6 C 3.742173 4.130293 4.363193 4.242520 1.315561 7 H 1.072968 2.088546 3.469433 4.124707 4.911859 8 H 1.072695 2.103320 2.796488 2.858340 3.866487 9 H 2.064261 1.075057 2.161039 3.394726 5.096968 10 H 3.394643 2.161013 1.075060 2.064279 4.794400 11 H 4.124652 3.469423 2.088519 1.072970 4.163644 12 H 2.858441 2.796500 2.103304 1.072689 3.432793 13 H 4.084983 3.881133 3.388993 3.034970 1.073369 14 H 5.156477 5.328030 4.980084 4.367174 1.074958 15 H 4.369696 4.976144 5.331109 5.152787 2.092641 16 H 3.036692 3.383994 3.884581 4.081635 2.088771 6 7 8 9 10 6 C 0.000000 7 H 4.158451 0.000000 8 H 3.452635 1.821512 0.000000 9 H 4.780438 2.391252 3.039978 0.000000 10 H 5.110182 4.249457 3.834317 2.377106 0.000000 11 H 4.915429 5.191392 3.904388 4.249532 2.391232 12 H 3.847075 3.904547 2.297559 3.834363 3.039976 13 H 2.088762 4.880335 3.848651 4.577932 3.908411 14 H 2.092668 5.836935 4.631594 6.120106 5.637347 15 H 1.074945 4.619635 3.976118 5.624240 6.132323 16 H 1.073371 3.337544 3.031812 3.893176 4.591067 11 12 13 14 15 11 H 0.000000 12 H 1.821547 0.000000 13 H 3.344534 3.013483 0.000000 14 H 4.624743 3.957189 1.827135 0.000000 15 H 5.839659 4.612675 3.052695 2.450422 0.000000 16 H 4.883452 3.830865 2.440649 3.052725 1.827134 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): 4.0975598 1.6852510 1.3099546 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 200.4435615152 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000322 0.000001 -0.000016 Rot= 1.000000 0.000008 0.000182 -0.000004 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721100. 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) = -231.656047367 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.18D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.53D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-07 1.06D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.62D-10 7.71D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.60D-12 4.29D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.16D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 292 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337423 0.000004731 0.000031394 2 6 0.000294910 -0.000002480 -0.000002729 3 6 0.000363404 0.000000361 0.000054247 4 6 0.000289270 0.000000217 -0.000000636 5 6 -0.000631392 -0.000526204 -0.000038553 6 6 -0.000615859 0.000523298 -0.000026433 7 1 0.000022644 -0.000000755 -0.000001500 8 1 0.000042545 0.000001793 0.000009711 9 1 0.000015834 -0.000000699 -0.000005372 10 1 0.000037433 0.000001348 0.000015086 11 1 0.000029105 0.000001320 0.000005192 12 1 0.000019183 -0.000001609 -0.000009619 13 1 -0.000531819 0.000239082 0.000375754 14 1 0.000435721 0.000253036 -0.000397405 15 1 0.000429876 -0.000246007 -0.000391772 16 1 -0.000538279 -0.000247433 0.000382635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631392 RMS 0.000271808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001127 at pt 18 Maximum DWI gradient std dev = 0.428172689 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990961 1.527662 0.619801 2 6 0 1.623701 0.738804 -0.229761 3 6 0 1.627235 -0.739590 -0.226464 4 6 0 0.987508 -1.527736 0.618512 5 6 0 -2.501755 -0.657378 -0.404152 6 6 0 -2.501359 0.658184 -0.402897 7 1 0 1.054874 2.595651 0.538734 8 1 0 0.387526 1.149005 1.421769 9 1 0 2.209743 1.187817 -1.011224 10 1 0 2.224768 -1.189198 -0.998828 11 1 0 1.058340 -2.595740 0.543594 12 1 0 0.370530 -1.148465 1.409803 13 1 0 -1.677286 -1.219777 -0.796973 14 1 0 -3.323484 -1.224931 -0.008746 15 1 0 -3.322744 1.225467 -0.006390 16 1 0 -1.676498 1.220824 -0.794515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320762 0.000000 3 C 2.502286 1.478401 0.000000 4 C 3.055400 2.502301 1.320761 0.000000 5 C 4.245225 4.358798 4.133629 3.738760 0.000000 6 C 3.741417 4.129479 4.362361 4.241901 1.315562 7 H 1.072967 2.088547 3.469431 4.124709 4.911297 8 H 1.072692 2.103318 2.796487 2.858346 3.865869 9 H 2.064259 1.075054 2.161032 3.394721 5.096223 10 H 3.394638 2.161004 1.075053 2.064269 4.793380 11 H 4.124656 3.469422 2.088522 1.072968 4.162901 12 H 2.858442 2.796496 2.103296 1.072684 3.432436 13 H 4.083529 3.879985 3.387613 3.033079 1.072544 14 H 5.156188 5.327264 4.979215 4.366898 1.074105 15 H 4.369380 4.975345 5.330307 5.152563 2.092209 16 H 3.034761 3.382692 3.883370 4.080216 2.088319 6 7 8 9 10 6 C 0.000000 7 H 4.157793 0.000000 8 H 3.451951 1.821508 0.000000 9 H 4.779650 2.391252 3.039973 0.000000 10 H 5.109230 4.249451 3.834311 2.377095 0.000000 11 H 4.914806 5.191394 3.904394 4.249528 2.391230 12 H 3.846766 3.904547 2.297563 3.834356 3.039961 13 H 2.088332 4.879171 3.846738 4.577271 3.907391 14 H 2.092215 5.836660 4.631796 6.119062 5.636013 15 H 1.074105 4.619319 3.976379 5.623123 6.131103 16 H 1.072532 3.335880 3.029401 3.892418 4.590188 11 12 13 14 15 11 H 0.000000 12 H 1.821539 0.000000 13 H 3.342760 3.011394 0.000000 14 H 4.624346 3.957760 1.825184 0.000000 15 H 5.839349 4.613179 3.051519 2.450399 0.000000 16 H 4.882216 3.829213 2.440603 3.051510 1.825182 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): 4.0978149 1.6859363 1.3103430 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 200.4675961609 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000011 0.000000 0.000002 Rot= 1.000000 0.000000 0.000007 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=4721100. 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) = -231.656049714 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344842 0.000004662 0.000033828 2 6 0.000293741 0.000000957 -0.000001713 3 6 0.000361517 -0.000001166 0.000053003 4 6 0.000296337 -0.000000972 0.000004609 5 6 -0.000628146 -0.000002387 -0.000050570 6 6 -0.000621314 -0.000001088 -0.000033809 7 1 0.000023449 0.000000342 -0.000001632 8 1 0.000039856 0.000000734 0.000011405 9 1 0.000016071 -0.000000186 -0.000006667 10 1 0.000038951 -0.000000036 0.000011192 11 1 0.000030219 0.000000010 0.000004579 12 1 0.000015646 -0.000000206 -0.000006612 13 1 0.000004111 0.000000759 0.000117703 14 1 -0.000110855 0.000000109 -0.000129260 15 1 -0.000109729 -0.000000290 -0.000126630 16 1 0.000005304 -0.000001241 0.000120575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628146 RMS 0.000164758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000232 Magnitude of corrector gradient = 0.0011449213 Magnitude of analytic gradient = 0.0011414775 Magnitude of difference = 0.0000081189 Angle between gradients (degrees)= 0.3685 Pt 69 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001209 at pt 86 Maximum DWI gradient std dev = 0.713249682 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26438 NET REACTION COORDINATE UP TO THIS POINT = 12.96370 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001107 1.527799 0.621265 2 6 0 1.631240 0.738826 -0.230154 3 6 0 1.637375 -0.739618 -0.224760 4 6 0 0.995784 -1.527730 0.618855 5 6 0 -2.519302 -0.657446 -0.405969 6 6 0 -2.518638 0.658113 -0.404073 7 1 0 1.062459 2.595777 0.538156 8 1 0 0.403046 1.149258 1.427401 9 1 0 2.212847 1.187740 -1.014978 10 1 0 2.238343 -1.189225 -0.994444 11 1 0 1.069022 -2.595699 0.545852 12 1 0 0.374953 -1.148470 1.407212 13 1 0 -1.677892 -1.219657 -0.763834 14 1 0 -3.358397 -1.225032 -0.046555 15 1 0 -3.357160 1.225447 -0.042997 16 1 0 -1.676568 1.220527 -0.760082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320780 0.000000 3 C 2.502353 1.478466 0.000000 4 C 3.055534 2.502378 1.320775 0.000000 5 C 4.268932 4.382634 4.161437 3.763441 0.000000 6 C 3.767795 4.154306 4.388423 4.263268 1.315560 7 H 1.072962 2.088559 3.469499 4.124835 4.929892 8 H 1.072765 2.103426 2.796615 2.858557 3.894296 9 H 2.064278 1.075054 2.161093 3.394765 5.115548 10 H 3.394626 2.161040 1.075045 2.064285 4.823306 11 H 4.124746 3.469485 2.088517 1.072964 4.187942 12 H 2.858705 2.796624 2.103378 1.072741 3.450427 13 H 4.079712 3.882116 3.392939 3.025769 1.073369 14 H 5.198975 5.365345 5.022462 4.415121 1.074902 15 H 4.418954 5.015572 5.370280 5.192894 2.092615 16 H 3.028610 3.384443 3.887281 4.073800 2.088631 6 7 8 9 10 6 C 0.000000 7 H 4.179306 0.000000 8 H 3.483068 1.821538 0.000000 9 H 4.800069 2.391273 3.040078 0.000000 10 H 5.137127 4.249447 3.834338 2.377191 0.000000 11 H 4.935682 5.191485 3.904530 4.249581 2.391232 12 H 3.862301 3.904780 2.297989 3.834415 3.040038 13 H 2.088613 4.874652 3.839736 4.582192 3.923137 14 H 2.092665 5.872345 4.685964 6.148014 5.676555 15 H 1.074878 4.663537 4.038196 5.654304 6.168108 16 H 1.073376 3.328514 3.019099 3.897896 4.603082 11 12 13 14 15 11 H 0.000000 12 H 1.821577 0.000000 13 H 3.339806 2.988759 0.000000 14 H 4.672442 4.007144 1.827188 0.000000 15 H 5.876988 4.654811 3.052554 2.450481 0.000000 16 H 4.879273 3.810256 2.440188 3.052610 1.827191 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): 4.1016474 1.6649171 1.2971887 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 200.1300021532 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000305 0.000001 -0.000013 Rot= 1.000000 0.000015 0.000159 -0.000007 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=4721100. 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) = -231.656157686 A.U. after 9 cycles NFock= 9 Conv=0.71D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696473. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.44D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.68D-10 7.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.53D-12 4.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.24D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 291 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344115 0.000001935 0.000067999 2 6 0.000220715 0.000000034 -0.000034734 3 6 0.000334842 0.000001962 0.000057920 4 6 0.000265362 0.000001431 0.000013712 5 6 -0.000583036 -0.000492608 -0.000053600 6 6 -0.000555601 0.000487495 -0.000032666 7 1 0.000018359 -0.000003152 -0.000000637 8 1 0.000061808 0.000006627 0.000008723 9 1 -0.000005169 -0.000004557 -0.000007838 10 1 0.000036261 0.000002187 0.000018139 11 1 0.000029790 0.000003424 0.000009224 12 1 0.000015764 -0.000002398 -0.000012926 13 1 -0.000511826 0.000219122 0.000318441 14 1 0.000431688 0.000239680 -0.000345615 15 1 0.000420864 -0.000227175 -0.000336101 16 1 -0.000523936 -0.000234007 0.000329958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583036 RMS 0.000252234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000976 at pt 20 Maximum DWI gradient std dev = 0.445476487 at pt 171 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000840 1.527799 0.621180 2 6 0 1.630996 0.738823 -0.230215 3 6 0 1.637023 -0.739615 -0.224910 4 6 0 0.995596 -1.527734 0.618822 5 6 0 -2.518791 -0.657444 -0.405797 6 6 0 -2.518138 0.658115 -0.403916 7 1 0 1.062267 2.595773 0.538139 8 1 0 0.402707 1.149262 1.427235 9 1 0 2.212676 1.187732 -1.014968 10 1 0 2.237734 -1.189217 -0.994786 11 1 0 1.068697 -2.595701 0.545716 12 1 0 0.375086 -1.148477 1.407421 13 1 0 -1.677324 -1.219658 -0.761227 14 1 0 -3.357957 -1.224997 -0.048909 15 1 0 -3.356739 1.225460 -0.045371 16 1 0 -1.676018 1.220487 -0.757488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320777 0.000000 3 C 2.502351 1.478459 0.000000 4 C 3.055538 2.502374 1.320774 0.000000 5 C 4.268228 4.381908 4.160561 3.762734 0.000000 6 C 3.767011 4.153552 4.387603 4.262659 1.315561 7 H 1.072958 2.088560 3.469496 4.124835 4.929342 8 H 1.072743 2.103401 2.796601 2.858558 3.893500 9 H 2.064260 1.075039 2.161072 3.394747 5.114933 10 H 3.394617 2.161027 1.075037 2.064275 4.822264 11 H 4.124748 3.469481 2.088520 1.072960 4.187157 12 H 2.858705 2.796616 2.103369 1.072733 3.450131 13 H 4.078250 3.881056 3.391603 3.023896 1.072605 14 H 5.198655 5.364617 5.021594 4.414855 1.074098 15 H 4.418619 5.014826 5.369489 5.192692 2.092222 16 H 3.026670 3.383247 3.886114 4.072404 2.088200 6 7 8 9 10 6 C 0.000000 7 H 4.178670 0.000000 8 H 3.482194 1.821512 0.000000 9 H 4.799425 2.391267 3.040037 0.000000 10 H 5.136155 4.249439 3.834318 2.377166 0.000000 11 H 4.935028 5.191483 3.904531 4.249563 2.391233 12 H 3.862055 3.904776 2.297990 3.834394 3.040019 13 H 2.088222 4.873523 3.837665 4.581704 3.922137 14 H 2.092233 5.872078 4.686011 6.147072 5.675185 15 H 1.074098 4.663246 4.038293 5.653311 6.166862 16 H 1.072586 3.326900 3.016486 3.897347 4.602222 11 12 13 14 15 11 H 0.000000 12 H 1.821562 0.000000 13 H 3.337996 2.986718 0.000000 14 H 4.672009 4.007788 1.825364 0.000000 15 H 5.876660 4.655395 3.051473 2.450460 0.000000 16 H 4.878021 3.808655 2.440149 3.051459 1.825365 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): 4.1019254 1.6655786 1.2975633 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 200.1533164621 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000010 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000007 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=4721100. 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) = -231.656159696 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354535 0.000005233 0.000065021 2 6 0.000218840 0.000000295 -0.000031561 3 6 0.000330793 -0.000000558 0.000058291 4 6 0.000274018 0.000001199 0.000017334 5 6 -0.000574978 -0.000003889 -0.000066894 6 6 -0.000563472 -0.000002279 -0.000038280 7 1 0.000020168 0.000000361 -0.000002030 8 1 0.000051126 0.000000853 0.000021623 9 1 0.000000458 -0.000000373 -0.000016061 10 1 0.000038285 -0.000000020 0.000013213 11 1 0.000031304 0.000000249 0.000008184 12 1 0.000011074 0.000000089 -0.000007844 13 1 -0.000004579 0.000000560 0.000101671 14 1 -0.000093444 0.000000186 -0.000116873 15 1 -0.000091555 -0.000000465 -0.000112373 16 1 -0.000002573 -0.000001440 0.000106579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574978 RMS 0.000150890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000226 Magnitude of corrector gradient = 0.0010484338 Magnitude of analytic gradient = 0.0010453985 Magnitude of difference = 0.0000079255 Angle between gradients (degrees)= 0.4007 Pt 70 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001091 at pt 94 Maximum DWI gradient std dev = 0.731589804 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26424 NET REACTION COORDINATE UP TO THIS POINT = 13.22794 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012453 1.527983 0.623869 2 6 0 1.636587 0.738823 -0.231831 3 6 0 1.647451 -0.739624 -0.222644 4 6 0 1.003716 -1.527638 0.619444 5 6 0 -2.536337 -0.657574 -0.408346 6 6 0 -2.535177 0.657972 -0.405240 7 1 0 1.068967 2.595933 0.537026 8 1 0 0.425170 1.149612 1.438121 9 1 0 2.209028 1.187556 -1.023515 10 1 0 2.253565 -1.189241 -0.988273 11 1 0 1.081131 -2.595541 0.549859 12 1 0 0.376897 -1.148340 1.403119 13 1 0 -1.680621 -1.219671 -0.730612 14 1 0 -3.390346 -1.225145 -0.086229 15 1 0 -3.388189 1.225408 -0.080395 16 1 0 -1.678304 1.220113 -0.724394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320810 0.000000 3 C 2.502368 1.478516 0.000000 4 C 3.055637 2.502408 1.320785 0.000000 5 C 4.293720 4.403905 4.188711 3.787524 0.000000 6 C 3.794952 4.176149 4.413728 4.283764 1.315551 7 H 1.072965 2.088586 3.469537 4.124911 4.947450 8 H 1.072880 2.103573 2.796662 2.858779 3.930125 9 H 2.064354 1.075087 2.161200 3.394756 5.128491 10 H 3.394506 2.161087 1.075043 2.064313 4.854085 11 H 4.124760 3.469518 2.088518 1.072964 4.214254 12 H 2.858998 2.796653 2.103441 1.072807 3.465427 13 H 4.078831 3.884372 3.400667 3.020456 1.073340 14 H 5.241048 5.398928 5.062977 4.460633 1.074815 15 H 4.466899 5.050552 5.407334 5.230475 2.092565 16 H 3.025354 3.385669 3.892681 4.068079 2.088496 6 7 8 9 10 6 C 0.000000 7 H 4.199216 0.000000 8 H 3.521838 1.821618 0.000000 9 H 4.813544 2.391350 3.040270 0.000000 10 H 5.165673 4.249395 3.834142 2.377475 0.000000 11 H 4.957342 5.191505 3.904544 4.249644 2.391261 12 H 3.874674 3.904954 2.298725 3.834275 3.040117 13 H 2.088463 4.870932 3.840736 4.583656 3.942731 14 H 2.092657 5.905468 4.745658 6.168680 5.715654 15 H 1.074774 4.703806 4.105282 5.676244 6.203561 16 H 1.073356 3.321380 3.017622 3.898959 4.618897 11 12 13 14 15 11 H 0.000000 12 H 1.821645 0.000000 13 H 3.340642 2.965008 0.000000 14 H 4.719819 4.051687 1.827134 0.000000 15 H 5.913687 4.691628 3.052374 2.450561 0.000000 16 H 4.878259 3.789424 2.439793 3.052479 1.827149 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): 4.1041277 1.6449874 1.2847981 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 199.8141100924 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000279 0.000001 -0.000007 Rot= 1.000000 0.000027 0.000132 -0.000013 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721073. 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) = -231.656257972 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696441. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.19D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.43D-05 1.49D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.18D-07 9.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.76D-10 7.75D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-12 4.29D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.40D-15 1.76D-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 0.000357464 -0.000009546 0.000118711 2 6 0.000129689 0.000011318 -0.000083358 3 6 0.000330256 0.000004459 0.000073337 4 6 0.000222104 0.000004130 0.000021954 5 6 -0.000537879 -0.000439944 -0.000072252 6 6 -0.000488463 0.000430744 -0.000034279 7 1 0.000009494 -0.000011671 0.000002228 8 1 0.000106697 0.000022719 -0.000015256 9 1 -0.000046283 -0.000018053 0.000004512 10 1 0.000037944 0.000006383 0.000031683 11 1 0.000030869 0.000010824 0.000016468 12 1 0.000011387 -0.000007020 -0.000029763 13 1 -0.000463558 0.000187680 0.000255036 14 1 0.000403110 0.000219004 -0.000289848 15 1 0.000383231 -0.000196510 -0.000273621 16 1 -0.000486061 -0.000214517 0.000274448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537879 RMS 0.000227800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000786 at pt 20 Maximum DWI gradient std dev = 0.447724760 at pt 128 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012173 1.527979 0.623744 2 6 0 1.636421 0.738816 -0.231842 3 6 0 1.647113 -0.739617 -0.222809 4 6 0 1.003568 -1.527642 0.619412 5 6 0 -2.535878 -0.657570 -0.408168 6 6 0 -2.534736 0.657977 -0.405087 7 1 0 1.068819 2.595918 0.537052 8 1 0 0.424684 1.149617 1.437739 9 1 0 2.209056 1.187531 -1.023312 10 1 0 2.252893 -1.189217 -0.988685 11 1 0 1.080771 -2.595537 0.549678 12 1 0 0.377169 -1.148351 1.403392 13 1 0 -1.680126 -1.219691 -0.728067 14 1 0 -3.389927 -1.225093 -0.088501 15 1 0 -3.387803 1.225442 -0.082703 16 1 0 -1.677842 1.220062 -0.721875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320792 0.000000 3 C 2.502358 1.478500 0.000000 4 C 3.055637 2.502393 1.320783 0.000000 5 C 4.293034 4.403301 4.187899 3.786901 0.000000 6 C 3.794201 4.175536 4.412976 4.283238 1.315551 7 H 1.072948 2.088587 3.469526 4.124899 4.946965 8 H 1.072795 2.103465 2.796597 2.858756 3.929151 9 H 2.064274 1.075026 2.161131 3.394688 5.128080 10 H 3.394476 2.161056 1.075024 2.064296 4.853038 11 H 4.124752 3.469500 2.088520 1.072950 4.213471 12 H 2.858990 2.796624 2.103413 1.072782 3.465323 13 H 4.077445 3.883487 3.399452 3.018732 1.072673 14 H 5.240724 5.398301 5.062163 4.460434 1.074090 15 H 4.466586 5.049937 5.406613 5.230351 2.092233 16 H 3.023523 3.384681 3.891624 4.066803 2.088095 6 7 8 9 10 6 C 0.000000 7 H 4.198672 0.000000 8 H 3.520779 1.821519 0.000000 9 H 4.813128 2.391325 3.040098 0.000000 10 H 5.164698 4.249371 3.834061 2.377404 0.000000 11 H 4.956695 5.191484 3.904521 4.249580 2.391269 12 H 3.874611 3.904930 2.298716 3.834194 3.040072 13 H 2.088136 4.869917 3.838562 4.583407 3.941762 14 H 2.092255 5.905240 4.745515 6.167920 5.714283 15 H 1.074090 4.703592 4.105186 5.675475 6.202324 16 H 1.072642 3.319943 3.014882 3.898706 4.618061 11 12 13 14 15 11 H 0.000000 12 H 1.821601 0.000000 13 H 3.338883 2.963220 0.000000 14 H 4.719378 4.052487 1.825512 0.000000 15 H 5.913369 4.692376 3.051447 2.450543 0.000000 16 H 4.877047 3.788035 2.439761 3.051422 1.825523 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): 4.1044394 1.6455731 1.2851282 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 199.8360605108 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= 6.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= 0.000008 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000007 0.000001 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=4721073. 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) = -231.656259456 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0021 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000376237 0.000006581 0.000101415 2 6 0.000125300 -0.000000997 -0.000075098 3 6 0.000320205 0.000000644 0.000079767 4 6 0.000235674 0.000004930 0.000019488 5 6 -0.000522539 -0.000006375 -0.000086894 6 6 -0.000502257 -0.000004805 -0.000036392 7 1 0.000014740 0.000000351 -0.000004035 8 1 0.000069005 0.000001178 0.000035737 9 1 -0.000021446 -0.000000869 -0.000029672 10 1 0.000044419 0.000000152 0.000020686 11 1 0.000034050 0.000000740 0.000013560 12 1 -0.000000729 0.000000540 -0.000014851 13 1 -0.000011468 0.000000067 0.000084104 14 1 -0.000078274 0.000000202 -0.000104274 15 1 -0.000074969 -0.000000567 -0.000096313 16 1 -0.000007948 -0.000001772 0.000092771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522539 RMS 0.000139319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000185 Magnitude of corrector gradient = 0.0009674811 Magnitude of analytic gradient = 0.0009652292 Magnitude of difference = 0.0000068732 Angle between gradients (degrees)= 0.3850 Pt 71 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 106 Maximum DWI gradient std dev = 0.723790402 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26382 NET REACTION COORDINATE UP TO THIS POINT = 13.49177 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025377 1.528246 0.627906 2 6 0 1.638693 0.738764 -0.235376 3 6 0 1.658227 -0.739576 -0.219298 4 6 0 1.010366 -1.527382 0.619832 5 6 0 -2.552545 -0.657819 -0.411563 6 6 0 -2.550466 0.657708 -0.406212 7 1 0 1.073021 2.596105 0.534512 8 1 0 0.457350 1.150162 1.456133 9 1 0 2.194630 1.187096 -1.039128 10 1 0 2.274071 -1.189161 -0.977205 11 1 0 1.095403 -2.595127 0.556662 12 1 0 0.372086 -1.147971 1.394312 13 1 0 -1.685682 -1.219960 -0.702112 14 1 0 -3.418640 -1.225280 -0.123822 15 1 0 -3.414782 1.225349 -0.113768 16 1 0 -1.681534 1.219496 -0.691314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320868 0.000000 3 C 2.502253 1.478557 0.000000 4 C 3.055675 2.502317 1.320795 0.000000 5 C 4.319827 4.421307 4.215952 3.809757 0.000000 6 C 3.822812 4.193424 4.438517 4.301965 1.315539 7 H 1.072994 2.088642 3.469505 4.124845 4.962641 8 H 1.073109 2.103811 2.796478 2.859103 3.977002 9 H 2.064592 1.075214 2.161461 3.394557 5.131590 10 H 3.394100 2.161229 1.075087 2.064430 4.888609 11 H 4.124583 3.469483 2.088529 1.072987 4.242423 12 H 2.859424 2.796416 2.103493 1.072928 3.472017 13 H 4.083066 3.886632 3.412566 3.018397 1.073253 14 H 5.281694 5.426466 5.100941 4.501154 1.074676 15 H 4.511856 5.078303 5.441276 5.262854 2.092476 16 H 3.027051 3.385689 3.900611 4.063344 2.088356 6 7 8 9 10 6 C 0.000000 7 H 4.215685 0.000000 8 H 3.571805 1.821865 0.000000 9 H 4.816302 2.391580 3.040697 0.000000 10 H 5.197413 4.249240 3.833281 2.378390 0.000000 11 H 4.980002 5.191328 3.904273 4.249712 2.391390 12 H 3.878617 3.904955 2.300545 3.833515 3.040286 13 H 2.088311 4.868474 3.855916 4.578681 3.969417 14 H 2.092633 5.933920 4.812721 6.177875 5.756433 15 H 1.074608 4.737047 4.178953 5.685355 6.240066 16 H 1.073281 3.314404 3.031693 3.891872 4.640061 11 12 13 14 15 11 H 0.000000 12 H 1.821842 0.000000 13 H 3.348139 2.938467 0.000000 14 H 4.766144 4.084154 1.826907 0.000000 15 H 5.948722 4.716707 3.052126 2.450653 0.000000 16 H 4.880591 3.764584 2.439483 3.052297 1.826949 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): 4.1051215 1.6265205 1.2734402 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 199.5138138924 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= 6.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000238 0.000003 0.000002 Rot= 1.000000 0.000050 0.000100 -0.000023 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=4721018. 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) = -231.656353105 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696375. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.17D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.47D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 9.53D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-10 7.68D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.46D-12 4.28D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.71D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379700 -0.000040608 0.000202853 2 6 0.000016175 0.000040691 -0.000165432 3 6 0.000375515 0.000008637 0.000102579 4 6 0.000139841 0.000011220 0.000028820 5 6 -0.000502134 -0.000353744 -0.000097914 6 6 -0.000416954 0.000336916 -0.000026679 7 1 -0.000009438 -0.000038938 0.000013081 8 1 0.000210270 0.000068338 -0.000103871 9 1 -0.000132121 -0.000057220 0.000059924 10 1 0.000035204 0.000023869 0.000074804 11 1 0.000029715 0.000035536 0.000032193 12 1 0.000021167 -0.000027094 -0.000087346 13 1 -0.000370429 0.000137959 0.000184571 14 1 0.000332185 0.000184402 -0.000230097 15 1 0.000299365 -0.000147131 -0.000203419 16 1 -0.000408061 -0.000182833 0.000215933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502134 RMS 0.000201831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000587 at pt 20 Maximum DWI gradient std dev = 0.403552355 at pt 129 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26278 NET REACTION COORDINATE UP TO THIS POINT = 13.75455 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.039178 1.528575 0.633091 2 6 0 1.636460 0.738565 -0.241013 3 6 0 1.669711 -0.739392 -0.214179 4 6 0 1.014233 -1.526874 0.619346 5 6 0 -2.566378 -0.658215 -0.415454 6 6 0 -2.562831 0.657279 -0.406523 7 1 0 1.072775 2.596152 0.530044 8 1 0 0.500410 1.150993 1.481329 9 1 0 2.167361 1.186013 -1.062326 10 1 0 2.301952 -1.188691 -0.958840 11 1 0 1.111194 -2.594237 0.566682 12 1 0 0.356781 -1.147307 1.377872 13 1 0 -1.691987 -1.220652 -0.681316 14 1 0 -3.441397 -1.225376 -0.156256 15 1 0 -3.434823 1.225297 -0.139470 16 1 0 -1.684929 1.218549 -0.663210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320953 0.000000 3 C 2.501822 1.478575 0.000000 4 C 3.055581 2.501919 1.320812 0.000000 5 C 4.345288 4.432299 4.241645 3.827030 0.000000 6 C 3.848950 4.203337 4.461177 4.314895 1.315529 7 H 1.073066 2.088755 3.469302 4.124409 4.972757 8 H 1.073474 2.104083 2.795634 2.859720 4.034378 9 H 2.065087 1.075463 2.161988 3.393741 5.121319 10 H 3.392989 2.161590 1.075229 2.064766 4.927202 11 H 4.123976 3.469272 2.088573 1.073052 4.270516 12 H 2.860193 2.795511 2.103523 1.073162 3.464114 13 H 4.092087 3.887282 3.427950 3.018132 1.073116 14 H 5.318163 5.445078 5.134487 4.532670 1.074482 15 H 4.550331 5.095599 5.470087 5.286241 2.092362 16 H 3.032700 3.382345 3.910086 4.058050 2.088200 6 7 8 9 10 6 C 0.000000 7 H 4.225401 0.000000 8 H 3.631966 1.822370 0.000000 9 H 4.804617 2.392123 3.041403 0.000000 10 H 5.232473 4.248846 3.830679 2.380765 0.000000 11 H 5.001794 5.190661 3.903381 4.249641 2.391796 12 H 3.868427 3.904478 2.305106 3.831077 3.040663 13 H 2.088182 4.866138 3.886944 4.564184 4.003698 14 H 2.092582 5.954228 4.885351 6.172027 5.799271 15 H 1.074398 4.758774 4.256591 5.677822 6.277682 16 H 1.073137 3.305537 3.062567 3.873046 4.666629 11 12 13 14 15 11 H 0.000000 12 H 1.822300 0.000000 13 H 3.361854 2.905699 0.000000 14 H 4.808586 4.097047 1.826511 0.000000 15 H 5.979444 4.723116 3.051842 2.450739 0.000000 16 H 4.885517 3.732542 2.439278 3.052040 1.826603 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): 4.1055083 1.6113111 1.2642019 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 199.2631548034 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= 6.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000174 0.000004 0.000013 Rot= 1.000000 0.000076 0.000072 -0.000034 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=4720964. 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) = -231.656454721 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696311. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.12D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.39D-05 1.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-07 9.32D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.03D-10 7.52D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-12 4.25D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.25D-15 1.76D-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 0.000414309 -0.000089897 0.000328191 2 6 -0.000112359 0.000083272 -0.000288830 3 6 0.000484549 0.000009866 0.000142535 4 6 0.000006376 0.000031628 0.000044368 5 6 -0.000478794 -0.000236871 -0.000134714 6 6 -0.000354546 0.000206920 -0.000005546 7 1 -0.000038993 -0.000094188 0.000037220 8 1 0.000375950 0.000150584 -0.000277502 9 1 -0.000265636 -0.000129103 0.000171840 10 1 0.000008952 0.000068441 0.000170508 11 1 0.000020510 0.000088688 0.000060933 12 1 0.000075995 -0.000078175 -0.000217387 13 1 -0.000241815 0.000076479 0.000114930 14 1 0.000216409 0.000132944 -0.000172088 15 1 0.000176817 -0.000085353 -0.000133535 16 1 -0.000287722 -0.000135236 0.000159077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484549 RMS 0.000201538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000645 at pt 21 Maximum DWI gradient std dev = 0.314689967 at pt 132 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26243 NET REACTION COORDINATE UP TO THIS POINT = 14.01698 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052809 1.528894 0.638585 2 6 0 1.630615 0.738126 -0.247932 3 6 0 1.681356 -0.738966 -0.207580 4 6 0 1.015193 -1.526094 0.617789 5 6 0 -2.577284 -0.658734 -0.419637 6 6 0 -2.571802 0.656709 -0.406028 7 1 0 1.068318 2.595829 0.524396 8 1 0 0.550508 1.152105 1.509651 9 1 0 2.130438 1.183912 -1.089714 10 1 0 2.335154 -1.187398 -0.934208 11 1 0 1.126834 -2.592692 0.579063 12 1 0 0.332945 -1.146446 1.354441 13 1 0 -1.698419 -1.221732 -0.668549 14 1 0 -3.458571 -1.225363 -0.182198 15 1 0 -3.448419 1.225289 -0.156610 16 1 0 -1.687552 1.217266 -0.640910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321017 0.000000 3 C 2.500850 1.478514 0.000000 4 C 3.055290 2.500982 1.320825 0.000000 5 C 4.368423 4.437016 4.264671 3.838549 0.000000 6 C 3.871657 4.206178 4.480697 4.321963 1.315525 7 H 1.073140 2.088954 3.468783 4.123323 4.977328 8 H 1.073793 2.104069 2.793536 2.860786 4.096874 9 H 2.065747 1.075706 2.162705 3.391677 5.099705 10 H 3.390623 2.162173 1.075422 2.065359 4.967526 11 H 4.122680 3.468727 2.088684 1.073123 4.296287 12 H 2.861485 2.793413 2.103369 1.073429 3.443058 13 H 4.104119 3.885927 3.445060 3.018442 1.072999 14 H 5.349034 5.455220 5.162952 4.554666 1.074296 15 H 4.581000 5.103161 5.493222 5.300343 2.092272 16 H 3.040361 3.375535 3.919714 4.051565 2.088052 6 7 8 9 10 6 C 0.000000 7 H 4.228043 0.000000 8 H 3.696494 1.822963 0.000000 9 H 4.780840 2.393106 3.042020 0.000000 10 H 5.268579 4.247964 3.825007 2.385204 0.000000 11 H 5.020849 5.189138 3.901493 4.249090 2.392672 12 H 3.845540 3.903123 2.314035 3.825629 3.041123 13 H 2.088122 4.863303 3.929037 4.541436 4.042458 14 H 2.092524 5.966030 4.958571 6.153471 5.842449 15 H 1.074221 4.768969 4.332805 5.656504 6.314700 16 H 1.072983 3.294419 3.104525 3.844422 4.695806 11 12 13 14 15 11 H 0.000000 12 H 1.822936 0.000000 13 H 3.379071 2.867856 0.000000 14 H 4.845105 4.091831 1.826112 0.000000 15 H 6.004260 4.712443 3.051638 2.450807 0.000000 16 H 4.891307 3.694722 2.439179 3.051780 1.826270 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): 4.1066611 1.5998512 1.2573479 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 199.0795311265 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= 6.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000124 0.000004 0.000022 Rot= 1.000000 0.000094 0.000043 -0.000043 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=4720915. 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) = -231.656577551 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696240. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 9.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.21D-07 9.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.24D-10 7.32D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.67D-12 4.18D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-15 1.73D-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 0.000474408 -0.000126184 0.000442410 2 6 -0.000240728 0.000108167 -0.000415015 3 6 0.000612166 0.000005872 0.000198196 4 6 -0.000134225 0.000064785 0.000050640 5 6 -0.000465763 -0.000133883 -0.000181589 6 6 -0.000311786 0.000086022 0.000026797 7 1 -0.000063901 -0.000147942 0.000061796 8 1 0.000514098 0.000222887 -0.000433565 9 1 -0.000382112 -0.000194669 0.000270971 10 1 -0.000029373 0.000121680 0.000282481 11 1 0.000006701 0.000143764 0.000091132 12 1 0.000151453 -0.000136813 -0.000363346 13 1 -0.000131582 0.000027919 0.000061245 14 1 0.000100916 0.000081436 -0.000128297 15 1 0.000068828 -0.000036101 -0.000079425 16 1 -0.000169097 -0.000086940 0.000115569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612166 RMS 0.000236943 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001042 at pt 19 Maximum DWI gradient std dev = 0.293232863 at pt 58 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26356 NET REACTION COORDINATE UP TO THIS POINT = 14.28054 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.066044 1.529168 0.643871 2 6 0 1.622655 0.737399 -0.255256 3 6 0 1.692803 -0.738251 -0.200073 4 6 0 1.014360 -1.525093 0.615492 5 6 0 -2.586180 -0.659327 -0.424019 6 6 0 -2.578402 0.656038 -0.404930 7 1 0 1.061222 2.595017 0.518692 8 1 0 0.604002 1.153513 1.537636 9 1 0 2.088230 1.180606 -1.117991 10 1 0 2.370485 -1.185044 -0.905766 11 1 0 1.141415 -2.590472 0.592811 12 1 0 0.305207 -1.145554 1.326614 13 1 0 -1.704874 -1.223089 -0.662129 14 1 0 -3.472015 -1.225224 -0.202837 15 1 0 -3.457615 1.225324 -0.166941 16 1 0 -1.689520 1.215718 -0.623395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321039 0.000000 3 C 2.499252 1.478347 0.000000 4 C 3.054831 2.499419 1.320815 0.000000 5 C 4.389606 4.437749 4.285566 3.846300 0.000000 6 C 3.891570 4.204509 4.497688 4.325105 1.315526 7 H 1.073185 2.089246 3.467881 4.121514 4.978253 8 H 1.073972 2.103632 2.789963 2.862460 4.160737 9 H 2.066523 1.075874 2.163550 3.388063 5.071199 10 H 3.386722 2.162914 1.075583 2.066140 5.007693 11 H 4.120647 3.467786 2.088879 1.073168 4.319517 12 H 2.863416 2.789891 2.102877 1.073612 3.414857 13 H 4.118075 3.883492 3.463059 3.019563 1.072951 14 H 5.375646 5.459881 5.187726 4.570246 1.074181 15 H 4.605782 5.104411 5.512127 5.308066 2.092223 16 H 3.049155 3.366722 3.929034 4.044485 2.087952 6 7 8 9 10 6 C 0.000000 7 H 4.226059 0.000000 8 H 3.761480 1.823522 0.000000 9 H 4.749851 2.394585 3.042371 0.000000 10 H 5.303951 4.246424 3.815694 2.391862 0.000000 11 H 5.037097 5.186639 3.898581 4.247862 2.394071 12 H 3.815648 3.900791 2.327986 3.816580 3.041456 13 H 2.088137 4.860407 3.977198 4.513668 4.082813 14 H 2.092494 5.972025 5.030064 6.127141 5.884771 15 H 1.074124 4.771377 4.405391 5.626980 6.349999 16 H 1.072884 3.282287 3.151851 3.810151 4.725149 11 12 13 14 15 11 H 0.000000 12 H 1.823595 0.000000 13 H 3.397936 2.828698 0.000000 14 H 4.876545 4.075902 1.825853 0.000000 15 H 6.024002 4.691546 3.051563 2.450853 0.000000 16 H 4.896982 3.654733 2.439163 3.051615 1.826090 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): 4.1091957 1.5909573 1.2521242 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 198.9476409860 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= 6.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000096 0.000004 0.000030 Rot= 1.000000 0.000100 0.000023 -0.000046 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=4720900. 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) = -231.656727614 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696219. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.88D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 9.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.45D-10 7.10D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.79D-12 4.08D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-14 1.69D-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 0.000554786 -0.000140368 0.000505951 2 6 -0.000356709 0.000110641 -0.000505604 3 6 0.000709139 0.000005553 0.000263704 4 6 -0.000232552 0.000095812 0.000033796 5 6 -0.000462799 -0.000078269 -0.000231866 6 6 -0.000283052 0.000010610 0.000064054 7 1 -0.000075354 -0.000176797 0.000077217 8 1 0.000578925 0.000259325 -0.000515416 9 1 -0.000447265 -0.000231395 0.000322418 10 1 -0.000053549 0.000157315 0.000358876 11 1 -0.000004156 0.000175229 0.000110249 12 1 0.000200731 -0.000172013 -0.000452062 13 1 -0.000075530 0.000003780 0.000028558 14 1 0.000031268 0.000049640 -0.000105417 15 1 0.000013140 -0.000011844 -0.000046685 16 1 -0.000097024 -0.000057217 0.000092227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709139 RMS 0.000272361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001344 at pt 17 Maximum DWI gradient std dev = 0.269228341 at pt 70 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26426 NET REACTION COORDINATE UP TO THIS POINT = 14.54480 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.079117 1.529459 0.648774 2 6 0 1.613594 0.736396 -0.262548 3 6 0 1.703943 -0.737261 -0.192051 4 6 0 1.012738 -1.523938 0.612824 5 6 0 -2.594114 -0.659984 -0.428716 6 6 0 -2.583657 0.655261 -0.403340 7 1 0 1.052970 2.593791 0.513533 8 1 0 0.659100 1.155340 1.563777 9 1 0 2.043341 1.176086 -1.145592 10 1 0 2.405993 -1.181626 -0.875287 11 1 0 1.154800 -2.587670 0.607316 12 1 0 0.276776 -1.144762 1.296520 13 1 0 -1.711569 -1.224689 -0.659881 14 1 0 -3.483623 -1.224952 -0.220567 15 1 0 -3.464272 1.225392 -0.172866 16 1 0 -1.691027 1.213896 -0.608558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321031 0.000000 3 C 2.497081 1.478106 0.000000 4 C 3.054329 2.497281 1.320776 0.000000 5 C 4.409905 4.436473 4.305262 3.852350 0.000000 6 C 3.909869 4.200396 4.513012 4.326147 1.315531 7 H 1.073208 2.089621 3.466629 4.119122 4.977560 8 H 1.074062 2.102864 2.785062 2.864944 4.224787 9 H 2.067450 1.076000 2.164562 3.382942 5.038953 10 H 3.381323 2.163828 1.075707 2.067079 5.047040 11 H 4.118033 3.466492 2.089153 1.073190 4.340932 12 H 2.866144 2.785056 2.102073 1.073711 3.384296 13 H 4.133501 3.880778 3.481691 3.021783 1.072946 14 H 5.400104 5.461709 5.210518 4.582706 1.074123 15 H 4.627086 5.102145 5.528365 5.312225 2.092194 16 H 3.058457 3.356822 3.937806 4.037060 2.087902 6 7 8 9 10 6 C 0.000000 7 H 4.221802 0.000000 8 H 3.825585 1.824085 0.000000 9 H 4.715009 2.396542 3.042570 0.000000 10 H 5.337930 4.244203 3.802904 2.400706 0.000000 11 H 5.051147 5.183309 3.894953 4.245945 2.395946 12 H 3.783079 3.897733 2.346928 3.804077 3.041657 13 H 2.088195 4.858020 4.028556 4.483189 4.123418 14 H 2.092497 5.975146 5.100179 6.096555 5.926054 15 H 1.074081 4.769605 4.474710 5.593069 6.383349 16 H 1.072835 3.269973 3.200869 3.772975 4.753446 11 12 13 14 15 11 H 0.000000 12 H 1.824256 0.000000 13 H 3.417539 2.790593 0.000000 14 H 4.904830 4.055685 1.825697 0.000000 15 H 6.040194 4.666065 3.051564 2.450885 0.000000 16 H 4.901936 3.614532 2.439211 3.051543 1.826022 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): 4.1130704 1.5834147 1.2477549 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 198.8464120537 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= 6.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000082 0.000004 0.000036 Rot= 1.000000 0.000097 0.000011 -0.000045 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=4720839. 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) = -231.656899169 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696137. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 9.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 6.89D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-12 3.95D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000630153 -0.000141568 0.000520040 2 6 -0.000440622 0.000105269 -0.000548713 3 6 0.000756815 0.000010777 0.000315893 4 6 -0.000277710 0.000115936 0.000011273 5 6 -0.000469992 -0.000055359 -0.000281165 6 6 -0.000260162 -0.000031902 0.000100883 7 1 -0.000075004 -0.000185401 0.000086523 8 1 0.000588188 0.000272218 -0.000553367 9 1 -0.000471156 -0.000248528 0.000350080 10 1 -0.000067660 0.000174844 0.000393387 11 1 -0.000012452 0.000186613 0.000117383 12 1 0.000226227 -0.000185119 -0.000479768 13 1 -0.000055673 -0.000006024 0.000007806 14 1 -0.000000279 0.000035821 -0.000095860 15 1 -0.000006790 -0.000002718 -0.000026250 16 1 -0.000063884 -0.000044859 0.000081856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000756815 RMS 0.000292287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001475 at pt 15 Maximum DWI gradient std dev = 0.256257993 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 14.80928 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092374 1.529894 0.653241 2 6 0 1.603980 0.735147 -0.269625 3 6 0 1.714754 -0.736021 -0.183713 4 6 0 1.010981 -1.522690 0.610093 5 6 0 -2.601902 -0.660729 -0.433983 6 6 0 -2.588251 0.654332 -0.401235 7 1 0 1.044691 2.592324 0.509118 8 1 0 0.715106 1.157821 1.587555 9 1 0 1.997043 1.170372 -1.171902 10 1 0 2.440664 -1.177221 -0.843838 11 1 0 1.167142 -2.584400 0.622249 12 1 0 0.249448 -1.144180 1.265642 13 1 0 -1.718904 -1.226588 -0.660606 14 1 0 -3.494735 -1.224515 -0.237333 15 1 0 -3.469480 1.225492 -0.175815 16 1 0 -1.692238 1.211690 -0.594722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321002 0.000000 3 C 2.494438 1.477832 0.000000 4 C 3.053974 2.494670 1.320709 0.000000 5 C 4.430414 4.434515 4.324561 3.858238 0.000000 6 C 3.927536 4.195075 4.527279 4.326279 1.315540 7 H 1.073220 2.090060 3.465095 4.116391 4.976890 8 H 1.074109 2.101872 2.779087 2.868469 4.289089 9 H 2.068533 1.076115 2.165765 3.376449 5.004773 10 H 3.374553 2.164928 1.075810 2.068153 5.085491 11 H 4.115090 3.464918 2.089487 1.073201 4.361402 12 H 2.869883 2.779149 2.101034 1.073754 3.354496 13 H 4.150624 3.878509 3.501156 3.025662 1.072958 14 H 5.424156 5.462436 5.232617 4.594400 1.074093 15 H 4.646559 5.097963 5.542912 5.314573 2.092169 16 H 3.068018 3.346316 3.945897 4.029368 2.087889 6 7 8 9 10 6 C 0.000000 7 H 4.216969 0.000000 8 H 3.888568 1.824678 0.000000 9 H 4.678157 2.398906 3.042716 0.000000 10 H 5.370333 4.241309 3.787036 2.411559 0.000000 11 H 5.063584 5.179407 3.891063 4.243350 2.398212 12 H 3.750422 3.894380 2.370585 3.788516 3.041780 13 H 2.088276 4.856934 4.082161 4.451416 4.163895 14 H 2.092520 5.977611 5.169962 6.063706 5.966493 15 H 1.074058 4.766036 4.541455 5.556806 6.414755 16 H 1.072812 3.258127 3.249699 3.734386 4.780150 11 12 13 14 15 11 H 0.000000 12 H 1.824925 0.000000 13 H 3.437823 2.755292 0.000000 14 H 4.931659 4.035380 1.825579 0.000000 15 H 6.053961 4.639350 3.051595 2.450909 0.000000 16 H 4.905850 3.575083 2.439314 3.051527 1.825996 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): 4.1179337 1.5763656 1.2436825 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 198.7587803160 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= 6.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000076 0.000003 0.000040 Rot= 1.000000 0.000090 0.000002 -0.000042 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=4720853. 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) = -231.657079664 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696156. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.49D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.19D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 9.41D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.75D-10 6.68D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-12 3.76D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-14 1.63D-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 0.000677129 -0.000134168 0.000491494 2 6 -0.000471841 0.000103693 -0.000540843 3 6 0.000746127 0.000016939 0.000333708 4 6 -0.000272270 0.000121897 0.000002931 5 6 -0.000483403 -0.000043688 -0.000327387 6 6 -0.000239423 -0.000062354 0.000135313 7 1 -0.000065112 -0.000181220 0.000092810 8 1 0.000559425 0.000273670 -0.000574859 9 1 -0.000463617 -0.000254968 0.000374675 10 1 -0.000082282 0.000179592 0.000393142 11 1 -0.000020076 0.000185429 0.000114192 12 1 0.000241162 -0.000184705 -0.000461507 13 1 -0.000050095 -0.000010508 -0.000007713 14 1 -0.000013568 0.000031690 -0.000092103 15 1 -0.000012447 0.000000708 -0.000011002 16 1 -0.000049708 -0.000042006 0.000077149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746127 RMS 0.000295008 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001497 at pt 13 Maximum DWI gradient std dev = 0.250152391 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26452 NET REACTION COORDINATE UP TO THIS POINT = 15.07380 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.106180 1.530674 0.657227 2 6 0 1.594196 0.733697 -0.276359 3 6 0 1.725170 -0.734571 -0.175210 4 6 0 1.009591 -1.521416 0.607630 5 6 0 -2.610251 -0.661610 -0.440212 6 6 0 -2.592649 0.653164 -0.398469 7 1 0 1.037406 2.590881 0.505433 8 1 0 0.771639 1.161297 1.608749 9 1 0 1.950210 1.163490 -1.196570 10 1 0 2.473684 -1.171965 -0.812356 11 1 0 1.178664 -2.580802 0.637360 12 1 0 0.224496 -1.143909 1.235366 13 1 0 -1.727411 -1.228912 -0.663924 14 1 0 -3.506426 -1.223847 -0.254743 15 1 0 -3.473867 1.225619 -0.176392 16 1 0 -1.693247 1.208893 -0.580543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320952 0.000000 3 C 2.491472 1.477565 0.000000 4 C 3.054020 2.491733 1.320612 0.000000 5 C 4.452228 4.432956 4.344125 3.865293 0.000000 6 C 3.945359 4.189399 4.540838 4.326335 1.315555 7 H 1.073225 2.090537 3.463369 4.113661 4.977785 8 H 1.074128 2.100732 2.772372 2.873293 4.354126 9 H 2.069728 1.076223 2.167131 3.368772 4.969997 10 H 3.366601 2.166182 1.075892 2.069310 5.123021 11 H 4.112162 3.463156 2.089858 1.073204 4.381818 12 H 2.874891 2.772507 2.099834 1.073750 3.328057 13 H 4.170131 3.877514 3.521864 3.032093 1.072979 14 H 5.449331 5.463405 5.255027 4.607238 1.074076 15 H 4.665277 5.092862 5.556287 5.316229 2.092145 16 H 3.077729 3.335509 3.953091 4.021403 2.087911 6 7 8 9 10 6 C 0.000000 7 H 4.212966 0.000000 8 H 3.950388 1.825281 0.000000 9 H 4.640578 2.401555 3.042836 0.000000 10 H 5.400938 4.237744 3.768663 2.424046 0.000000 11 H 5.074867 5.175293 3.887489 4.240083 2.400744 12 H 3.719569 3.891308 2.398490 3.770476 3.041841 13 H 2.088375 4.858233 4.138042 4.419524 4.204102 14 H 2.092562 5.981340 5.240550 6.030033 6.006275 15 H 1.074043 4.762395 4.605995 5.519532 6.444085 16 H 1.072804 3.247415 3.297110 3.695447 4.804742 11 12 13 14 15 11 H 0.000000 12 H 1.825571 0.000000 13 H 3.459222 2.724788 0.000000 14 H 4.958552 4.018282 1.825472 0.000000 15 H 6.066059 4.613633 3.051642 2.450936 0.000000 16 H 4.908457 3.537081 2.439470 3.051555 1.825986 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): 4.1232164 1.5691546 1.2394694 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 198.6700495138 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= 7.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000073 0.000002 0.000041 Rot= 1.000000 0.000077 -0.000006 -0.000037 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=4720867. 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) = -231.657254115 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696175. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.27D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.05D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 9.55D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.81D-10 6.62D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.88D-12 3.73D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 290 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682366 -0.000119436 0.000426215 2 6 -0.000439544 0.000112315 -0.000483137 3 6 0.000673551 0.000020087 0.000306545 4 6 -0.000222084 0.000112560 0.000018773 5 6 -0.000497740 -0.000031505 -0.000367545 6 6 -0.000218572 -0.000092293 0.000166292 7 1 -0.000047383 -0.000166544 0.000095698 8 1 0.000499931 0.000267169 -0.000586059 9 1 -0.000427500 -0.000252327 0.000400554 10 1 -0.000098347 0.000172130 0.000360499 11 1 -0.000026390 0.000173890 0.000101676 12 1 0.000246491 -0.000173520 -0.000405090 13 1 -0.000049244 -0.000012834 -0.000019712 14 1 -0.000017085 0.000033687 -0.000091155 15 1 -0.000012937 0.000001874 0.000001149 16 1 -0.000045512 -0.000045254 0.000075298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682366 RMS 0.000280546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001416 at pt 13 Maximum DWI gradient std dev = 0.254883715 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26448 NET REACTION COORDINATE UP TO THIS POINT = 15.33828 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120909 1.532077 0.660639 2 6 0 1.584723 0.732127 -0.282591 3 6 0 1.734990 -0.732980 -0.166780 4 6 0 1.009069 -1.520166 0.605910 5 6 0 -2.619925 -0.662708 -0.447994 6 6 0 -2.597240 0.651598 -0.394732 7 1 0 1.032346 2.589852 0.502319 8 1 0 0.828087 1.166220 1.627132 9 1 0 1.904052 1.155551 -1.219170 10 1 0 2.503926 -1.166157 -0.782195 11 1 0 1.189594 -2.577049 0.652371 12 1 0 0.203272 -1.143982 1.207570 13 1 0 -1.737791 -1.231861 -0.669920 14 1 0 -3.519830 -1.222840 -0.274626 15 1 0 -3.477867 1.225746 -0.174749 16 1 0 -1.694080 1.205147 -0.564495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320880 0.000000 3 C 2.488413 1.477339 0.000000 4 C 3.054782 2.488702 1.320482 0.000000 5 C 4.476604 4.433056 4.364552 3.874990 0.000000 6 C 3.964048 4.184241 4.553815 4.327044 1.315580 7 H 1.073218 2.091016 3.461592 4.111390 4.982101 8 H 1.074106 2.099518 2.765421 2.879639 4.420397 9 H 2.070934 1.076309 2.168561 3.360264 4.936309 10 H 3.357822 2.167492 1.075936 2.070448 5.159361 11 H 4.109708 3.461348 2.090229 1.073196 4.403174 12 H 2.881402 2.765641 2.098552 1.073694 3.308014 13 H 4.193078 3.878965 3.544325 3.042384 1.073009 14 H 5.477293 5.466116 5.278706 4.623276 1.074074 15 H 4.684063 5.087741 5.568712 5.318088 2.092124 16 H 3.087393 3.324720 3.958918 4.013003 2.087976 6 7 8 9 10 6 C 0.000000 7 H 4.211345 0.000000 8 H 4.010690 1.825829 0.000000 9 H 4.603835 2.404292 3.042902 0.000000 10 H 5.429203 4.233571 3.748769 2.437442 0.000000 11 H 5.085341 5.171471 3.884960 4.236203 2.403345 12 H 3.692471 3.889249 2.429704 3.750943 3.041819 13 H 2.088492 4.863465 4.196543 4.389126 4.243711 14 H 2.092634 5.988537 5.313066 5.997283 6.045368 15 H 1.074032 4.760382 4.668143 5.482773 6.470861 16 H 1.072816 3.238657 3.341566 3.657542 4.826357 11 12 13 14 15 11 H 0.000000 12 H 1.826132 0.000000 13 H 3.482465 2.701928 0.000000 14 H 4.987172 4.008068 1.825378 0.000000 15 H 6.077053 4.590991 3.051703 2.450981 0.000000 16 H 4.909312 3.501223 2.439679 3.051640 1.825986 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): 4.1280807 1.5611458 1.2346866 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 198.5645324662 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= 7.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000070 0.000000 0.000036 Rot= 1.000000 0.000057 -0.000015 -0.000028 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=4720910. 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) = -231.657408624 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696234. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 8.03D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 9.69D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.80D-10 6.54D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.83D-12 3.69D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.60D-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 0.000642837 -0.000100653 0.000330245 2 6 -0.000347578 0.000131880 -0.000382174 3 6 0.000544712 0.000019850 0.000236930 4 6 -0.000138793 0.000090683 0.000057688 5 6 -0.000506688 -0.000009642 -0.000395918 6 6 -0.000194538 -0.000130621 0.000191843 7 1 -0.000024679 -0.000139942 0.000092092 8 1 0.000414098 0.000249205 -0.000575897 9 1 -0.000363759 -0.000236822 0.000417422 10 1 -0.000106226 0.000149117 0.000294696 11 1 -0.000028555 0.000150794 0.000081390 12 1 0.000231210 -0.000148929 -0.000314173 13 1 -0.000049249 -0.000013760 -0.000027610 14 1 -0.000010957 0.000042631 -0.000092399 15 1 -0.000011444 0.000001672 0.000009905 16 1 -0.000050391 -0.000055462 0.000075961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642837 RMS 0.000250539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 13 Maximum DWI gradient std dev = 0.270625397 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26428 NET REACTION COORDINATE UP TO THIS POINT = 15.60257 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136845 1.534429 0.663304 2 6 0 1.576425 0.730596 -0.288064 3 6 0 1.743742 -0.731387 -0.158942 4 6 0 1.009960 -1.518892 0.605689 5 6 0 -2.631782 -0.664142 -0.458140 6 6 0 -2.602390 0.649364 -0.389509 7 1 0 1.031199 2.589777 0.499533 8 1 0 0.882822 1.172999 1.642251 9 1 0 1.861062 1.146949 -1.238914 10 1 0 2.529378 -1.160494 -0.755804 11 1 0 1.199966 -2.573334 0.666854 12 1 0 0.187649 -1.144129 1.185278 13 1 0 -1.750838 -1.235716 -0.678790 14 1 0 -3.536249 -1.221321 -0.299482 15 1 0 -3.481876 1.225778 -0.170925 16 1 0 -1.694659 1.199874 -0.544412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320787 0.000000 3 C 2.485625 1.477181 0.000000 4 C 3.056500 2.485936 1.320326 0.000000 5 C 4.504874 4.436578 4.386257 3.889037 0.000000 6 C 3.984173 4.180836 4.566016 4.329068 1.315626 7 H 1.073193 2.091443 3.459977 4.110096 4.992249 8 H 1.074009 2.098314 2.759016 2.887370 4.487668 9 H 2.071971 1.076328 2.169850 3.351663 4.906658 10 H 3.348974 2.168669 1.075919 2.071411 5.193510 11 H 4.108249 3.459703 2.090550 1.073168 4.426388 12 H 2.889308 2.759353 2.097310 1.073576 3.298545 13 H 4.220620 3.884550 3.568848 3.058117 1.073055 14 H 5.509893 5.472618 5.304535 4.644987 1.074096 15 H 4.703593 5.083831 5.580119 5.320990 2.092116 16 H 3.096436 3.314502 3.962443 4.003671 2.088108 6 7 8 9 10 6 C 0.000000 7 H 4.214092 0.000000 8 H 4.068039 1.826220 0.000000 9 H 4.570720 2.406788 3.042818 0.000000 10 H 5.453880 4.229060 3.729210 2.450374 0.000000 11 H 5.095056 5.168578 3.884198 4.231962 2.405703 12 H 3.671633 3.888943 2.461945 3.731763 3.041671 13 H 2.088625 4.874687 4.257382 4.363101 4.281570 14 H 2.092763 6.002040 5.388069 5.968433 6.083072 15 H 1.074024 4.762127 4.726625 5.449202 6.493963 16 H 1.072862 3.232948 3.380181 3.623297 4.843399 11 12 13 14 15 11 H 0.000000 12 H 1.826519 0.000000 13 H 3.508164 2.690887 0.000000 14 H 5.019310 4.009725 1.825316 0.000000 15 H 6.087262 4.573966 3.051782 2.451076 0.000000 16 H 4.907455 3.468323 2.439941 3.051824 1.826009 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): 4.1314214 1.5516709 1.2289029 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 198.4249106027 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= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000067 -0.000004 0.000025 Rot= 1.000000 0.000025 -0.000022 -0.000013 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720882. 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) = -231.657534520 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696196. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 7.82D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 9.82D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-10 6.33D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.76D-12 3.59D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.92D-15 1.59D-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 0.000567757 -0.000082001 0.000211769 2 6 -0.000220870 0.000152444 -0.000252415 3 6 0.000378290 0.000020407 0.000146936 4 6 -0.000042506 0.000065539 0.000104433 5 6 -0.000503431 0.000033850 -0.000402995 6 6 -0.000162022 -0.000188684 0.000207665 7 1 -0.000002164 -0.000098633 0.000076792 8 1 0.000309319 0.000210005 -0.000514708 9 1 -0.000275574 -0.000199917 0.000396402 10 1 -0.000087433 0.000105845 0.000197184 11 1 -0.000022451 0.000113453 0.000056755 12 1 0.000176792 -0.000105230 -0.000195399 13 1 -0.000048275 -0.000013605 -0.000030021 14 1 0.000012044 0.000064073 -0.000096168 15 1 -0.000009050 0.000000508 0.000013999 16 1 -0.000070424 -0.000078054 0.000079771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000567757 RMS 0.000208994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000865 at pt 15 Maximum DWI gradient std dev = 0.288977380 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26375 NET REACTION COORDINATE UP TO THIS POINT = 15.86632 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153743 1.537845 0.665023 2 6 0 1.570647 0.729381 -0.292454 3 6 0 1.750594 -0.730026 -0.152629 4 6 0 1.012520 -1.517300 0.607837 5 6 0 -2.646176 -0.666019 -0.471202 6 6 0 -2.608268 0.646125 -0.382293 7 1 0 1.035658 2.591143 0.496906 8 1 0 0.932322 1.181429 1.653459 9 1 0 1.825618 1.138688 -1.254605 10 1 0 2.547100 -1.156292 -0.736845 11 1 0 1.209149 -2.569772 0.680135 12 1 0 0.179635 -1.143404 1.172412 13 1 0 -1.766684 -1.240662 -0.689982 14 1 0 -3.556394 -1.219108 -0.331835 15 1 0 -3.486254 1.225479 -0.165477 16 1 0 -1.694806 1.192433 -0.517896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320677 0.000000 3 C 2.483551 1.477091 0.000000 4 C 3.058941 2.483868 1.320175 0.000000 5 C 4.537335 4.445300 4.408761 3.908332 0.000000 6 C 4.005592 4.180710 4.576704 4.332536 1.315699 7 H 1.073147 2.091761 3.458785 4.110005 5.010214 8 H 1.073808 2.097233 2.754121 2.895323 4.553339 9 H 2.072611 1.076232 2.170730 3.344262 4.885451 10 H 3.341415 2.169494 1.075841 2.072060 5.223127 11 H 4.108018 3.458471 2.090772 1.073121 4.451222 12 H 2.897486 2.754646 2.096313 1.073425 3.303721 13 H 4.252650 3.895751 3.594543 3.079746 1.073120 14 H 5.547964 5.484953 5.332489 4.674065 1.074164 15 H 4.724074 5.082763 5.590057 5.325394 2.092120 16 H 3.103682 3.305817 3.962328 3.992435 2.088332 6 7 8 9 10 6 C 0.000000 7 H 4.223066 0.000000 8 H 4.119055 1.826358 0.000000 9 H 4.545646 2.408621 3.042472 0.000000 10 H 5.472864 4.224911 3.712951 2.460802 0.000000 11 H 5.103275 5.167080 3.885293 4.227993 2.407462 12 H 3.659498 3.890492 2.490541 3.715860 3.041434 13 H 2.088756 4.893317 4.317739 4.345657 4.314863 14 H 2.092984 6.024265 5.463748 5.947837 6.117240 15 H 1.074020 4.769850 4.778523 5.423072 6.511579 16 H 1.072965 3.231354 3.408329 3.597084 4.853681 11 12 13 14 15 11 H 0.000000 12 H 1.826680 0.000000 13 H 3.535439 2.695575 0.000000 14 H 5.055569 4.028201 1.825321 0.000000 15 H 6.096376 4.565117 3.051865 2.451245 0.000000 16 H 4.901267 3.439012 2.440232 3.052156 1.826082 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): 4.1323864 1.5404338 1.2219922 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 198.2420823480 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= 7.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000064 -0.000010 0.000011 Rot= 1.000000 -0.000021 -0.000024 0.000009 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4720856. 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) = -231.657632387 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696170. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 7.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.90D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 1.41D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.22D-07 9.94D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.72D-10 6.26D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-12 3.53D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.68D-15 1.59D-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 0.000480222 -0.000058932 0.000091398 2 6 -0.000105600 0.000150270 -0.000124436 3 6 0.000211534 0.000023322 0.000077788 4 6 0.000036034 0.000053081 0.000132773 5 6 -0.000485186 0.000103284 -0.000379673 6 6 -0.000114946 -0.000269764 0.000207539 7 1 0.000013903 -0.000047600 0.000047689 8 1 0.000202628 0.000144040 -0.000374395 9 1 -0.000175747 -0.000136707 0.000303255 10 1 -0.000037695 0.000048557 0.000089247 11 1 -0.000008061 0.000065423 0.000034228 12 1 0.000087227 -0.000046856 -0.000075796 13 1 -0.000046720 -0.000013846 -0.000026754 14 1 0.000064913 0.000106113 -0.000101915 15 1 -0.000005277 0.000000076 0.000012933 16 1 -0.000117230 -0.000120461 0.000086119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485186 RMS 0.000166452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 15 Maximum DWI gradient std dev = 0.280844975 at pt 134 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26306 NET REACTION COORDINATE UP TO THIS POINT = 16.12937 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170707 1.541930 0.665848 2 6 0 1.568157 0.728710 -0.295728 3 6 0 1.754955 -0.729075 -0.148521 4 6 0 1.016039 -1.514936 0.612414 5 6 0 -2.662006 -0.668292 -0.486551 6 6 0 -2.614535 0.641728 -0.373206 7 1 0 1.045660 2.593863 0.494495 8 1 0 0.973502 1.190335 1.660877 9 1 0 1.800799 1.131947 -1.265893 10 1 0 2.555784 -1.154710 -0.727164 11 1 0 1.215905 -2.566250 0.691735 12 1 0 0.178897 -1.140536 1.170165 13 1 0 -1.783849 -1.246475 -0.701715 14 1 0 -3.578901 -1.216143 -0.371607 15 1 0 -3.491053 1.224540 -0.159735 16 1 0 -1.694452 1.182668 -0.484585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320576 0.000000 3 C 2.482339 1.477058 0.000000 4 C 3.061243 2.482640 1.320074 0.000000 5 C 4.571958 4.458958 4.430294 3.930973 0.000000 6 C 4.027164 4.184313 4.584978 4.336325 1.315771 7 H 1.073109 2.091949 3.458105 4.110598 5.034967 8 H 1.073588 2.096429 2.751132 2.901651 4.613336 9 H 2.072855 1.076077 2.171180 3.339143 4.874922 10 H 3.336283 2.169980 1.075788 2.072450 5.245935 11 H 4.108510 3.457734 2.090888 1.073079 4.475355 12 H 2.904073 2.751902 2.095755 1.073344 3.322417 13 H 4.286588 3.911793 3.618959 3.104574 1.073196 14 H 5.589459 5.502764 5.360692 4.708614 1.074266 15 H 4.744927 5.085268 5.597976 5.330555 2.092113 16 H 3.108328 3.299449 3.958044 3.978346 2.088593 6 7 8 9 10 6 C 0.000000 7 H 4.238013 0.000000 8 H 4.160826 1.826347 0.000000 9 H 4.531266 2.409647 3.042008 0.000000 10 H 5.484950 4.221934 3.702107 2.467596 0.000000 11 H 5.108571 5.166687 3.887149 4.225052 2.408526 12 H 3.655369 3.892755 2.511006 3.705283 3.041324 13 H 2.088843 4.917848 4.372970 4.338766 4.340679 14 H 2.093249 6.054159 5.535928 5.937545 6.145288 15 H 1.074022 4.783809 4.821623 5.407019 6.522810 16 H 1.073114 3.233926 3.423601 3.581870 4.856613 11 12 13 14 15 11 H 0.000000 12 H 1.826730 0.000000 13 H 3.561185 2.714320 0.000000 14 H 5.093491 4.062490 1.825404 0.000000 15 H 6.103322 4.564072 3.051917 2.451436 0.000000 16 H 4.889611 3.412464 2.440466 3.052574 1.826213 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): 4.1314628 1.5281893 1.2145624 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 198.0316370362 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= 7.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000062 -0.000017 0.000004 Rot= 1.000000 -0.000068 -0.000017 0.000032 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=4720856. 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) = -231.657710485 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696170. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-02 7.54D-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= 1.89D-03 2.04D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.14D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.23D-07 1.00D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.73D-10 6.10D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.70D-12 3.73D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.60D-15 1.58D-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 0.000404184 -0.000027517 0.000008726 2 6 -0.000033804 0.000120229 -0.000041023 3 6 0.000089865 0.000017929 0.000046939 4 6 0.000067432 0.000062612 0.000133933 5 6 -0.000454662 0.000165819 -0.000332594 6 6 -0.000058568 -0.000339940 0.000191743 7 1 0.000021724 -0.000010184 0.000018885 8 1 0.000121728 0.000078110 -0.000212370 9 1 -0.000094458 -0.000071906 0.000176567 10 1 -0.000001862 0.000007808 0.000020799 11 1 0.000002472 0.000027961 0.000020589 12 1 0.000024316 -0.000004095 -0.000005448 13 1 -0.000047627 -0.000016146 -0.000020996 14 1 0.000142736 0.000160407 -0.000104648 15 1 0.000002104 0.000002275 0.000009376 16 1 -0.000185580 -0.000173362 0.000089521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000454662 RMS 0.000141882 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000294 at pt 21 Maximum DWI gradient std dev = 0.250484027 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26340 NET REACTION COORDINATE UP TO THIS POINT = 16.39278 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.187309 1.546251 0.666105 2 6 0 1.568211 0.728552 -0.298290 3 6 0 1.757098 -0.728466 -0.146218 4 6 0 1.019296 -1.511629 0.618485 5 6 0 -2.677684 -0.670825 -0.503013 6 6 0 -2.620670 0.636257 -0.362840 7 1 0 1.059471 2.597441 0.492353 8 1 0 1.007562 1.198871 1.665775 9 1 0 1.784682 1.126864 -1.274104 10 1 0 2.557522 -1.155573 -0.724354 11 1 0 1.219607 -2.562518 0.701959 12 1 0 0.182357 -1.135179 1.175187 13 1 0 -1.800659 -1.252766 -0.712964 14 1 0 -3.601406 -1.212496 -0.416066 15 1 0 -3.495894 1.222780 -0.154257 16 1 0 -1.693848 1.170905 -0.446632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320521 0.000000 3 C 2.481707 1.477060 0.000000 4 C 3.062863 2.481974 1.320025 0.000000 5 C 4.606564 4.475242 4.449485 3.953779 0.000000 6 C 4.048150 4.190394 4.590669 4.338867 1.315812 7 H 1.073095 2.092051 3.457761 4.111202 5.063461 8 H 1.073463 2.095967 2.749500 2.905816 4.666951 9 H 2.072957 1.075976 2.171437 3.336069 4.872266 10 H 3.333274 2.170298 1.075797 2.072711 5.262258 11 H 4.109053 3.457335 2.090945 1.073061 4.496592 12 H 2.908464 2.750494 2.095552 1.073359 3.348405 13 H 4.320217 3.930249 3.640566 3.129203 1.073270 14 H 5.631480 5.523266 5.387083 4.744540 1.074351 15 H 4.765503 5.090203 5.603691 5.334892 2.092089 16 H 3.111291 3.295255 3.950555 3.961264 2.088798 6 7 8 9 10 6 C 0.000000 7 H 4.256881 0.000000 8 H 4.194744 1.826366 0.000000 9 H 4.525287 2.410165 3.041708 0.000000 10 H 5.491358 4.220147 3.695741 2.471644 0.000000 11 H 5.110155 5.166697 3.888696 4.223231 2.409125 12 H 3.655198 3.894618 2.523773 3.699096 3.041395 13 H 2.088878 4.945425 4.422106 4.339607 4.359279 14 H 2.093457 6.088072 5.602797 5.934541 6.166901 15 H 1.074028 4.801995 4.857387 5.398865 6.528815 16 H 1.073251 3.239979 3.429382 3.575866 4.854253 11 12 13 14 15 11 H 0.000000 12 H 1.826781 0.000000 13 H 3.583220 2.740674 0.000000 14 H 5.129785 4.105475 1.825503 0.000000 15 H 6.107172 4.566939 3.051935 2.451580 0.000000 16 H 4.872979 3.386512 2.440598 3.052918 1.826348 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): 4.1299544 1.5160569 1.2073926 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 197.8197593393 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= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000059 -0.000023 0.000006 Rot= 1.000000 -0.000097 -0.000007 0.000049 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=4720841. 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) = -231.657776488 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696149. 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= 4.53D-02 7.53D-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 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.24D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.79D-10 6.02D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-12 3.87D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.67D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 289 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000347135 -0.000004635 -0.000027437 2 6 -0.000000006 0.000092515 -0.000005460 3 6 0.000022796 0.000005179 0.000033284 4 6 0.000057273 0.000078874 0.000122047 5 6 -0.000411646 0.000198176 -0.000280023 6 6 -0.000010187 -0.000374748 0.000168351 7 1 0.000024293 0.000003491 0.000003918 8 1 0.000077598 0.000040770 -0.000113912 9 1 -0.000050108 -0.000034246 0.000094506 10 1 -0.000001642 -0.000004032 0.000002190 11 1 0.000002701 0.000012761 0.000014893 12 1 0.000011820 0.000009682 0.000011558 13 1 -0.000049598 -0.000018207 -0.000016940 14 1 0.000210642 0.000201265 -0.000098009 15 1 0.000011366 0.000004608 0.000007321 16 1 -0.000242437 -0.000211456 0.000083713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411646 RMS 0.000133454 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000296 at pt 29 Maximum DWI gradient std dev = 0.281929828 at pt 361 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26414 NET REACTION COORDINATE UP TO THIS POINT = 16.65691 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203798 1.550728 0.666061 2 6 0 1.569589 0.728753 -0.300525 3 6 0 1.757530 -0.728031 -0.144940 4 6 0 1.021521 -1.507519 0.625176 5 6 0 -2.692328 -0.673525 -0.519951 6 6 0 -2.626349 0.629825 -0.351632 7 1 0 1.075662 2.601562 0.490401 8 1 0 1.037713 1.207105 1.669340 9 1 0 1.773428 1.122840 -1.280719 10 1 0 2.554945 -1.158036 -0.725132 11 1 0 1.220415 -2.558454 0.711353 12 1 0 0.187232 -1.127846 1.183746 13 1 0 -1.816435 -1.259240 -0.724368 14 1 0 -3.622385 -1.208302 -0.462452 15 1 0 -3.500282 1.220096 -0.148259 16 1 0 -1.693296 1.157521 -0.406548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320506 0.000000 3 C 2.481347 1.477073 0.000000 4 C 3.063947 2.481574 1.319996 0.000000 5 C 4.640444 4.492045 4.465964 3.974863 0.000000 6 C 4.068635 4.197416 4.594005 4.339280 1.315829 7 H 1.073092 2.092114 3.457569 4.111646 5.093599 8 H 1.073419 2.095729 2.748545 2.908560 4.716245 9 H 2.073046 1.075935 2.171628 3.334155 4.873260 10 H 3.331429 2.170527 1.075824 2.072887 5.273587 11 H 4.109465 3.457101 2.090976 1.073057 4.514269 12 H 2.911384 2.749714 2.095493 1.073401 3.376515 13 H 4.353277 3.949293 3.659391 3.152286 1.073330 14 H 5.672551 5.543916 5.410634 4.778947 1.074384 15 H 4.785478 5.095900 5.607120 5.337114 2.092067 16 H 3.114202 3.292644 3.941058 3.941716 2.088936 6 7 8 9 10 6 C 0.000000 7 H 4.278043 0.000000 8 H 4.224089 1.826430 0.000000 9 H 4.523748 2.410469 3.041582 0.000000 10 H 5.493793 4.219049 3.691799 2.474235 0.000000 11 H 5.108097 5.166772 3.889801 4.222097 2.409488 12 H 3.655548 3.895961 2.532018 3.695293 3.041511 13 H 2.088890 4.974502 4.467533 4.344070 4.372551 14 H 2.093581 6.123287 5.665267 5.934525 6.183117 15 H 1.074029 4.822406 4.888479 5.394807 6.531008 16 H 1.073343 3.249138 3.430769 3.575409 4.848799 11 12 13 14 15 11 H 0.000000 12 H 1.826817 0.000000 13 H 3.601626 2.769990 0.000000 14 H 5.162698 4.150859 1.825555 0.000000 15 H 6.107484 4.569992 3.051942 2.451682 0.000000 16 H 4.852616 3.359809 2.440677 3.053134 1.826425 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): 4.1285784 1.5046701 1.2008666 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 197.6218890449 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= 7.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000049 -0.000027 0.000009 Rot= 1.000000 -0.000111 -0.000002 0.000059 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=4720827. 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) = -231.657833596 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696130. 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= 4.51D-02 7.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.87D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-05 1.40D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.88D-10 6.23D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-12 3.98D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.85D-15 1.61D-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 0.000304040 0.000001953 -0.000041890 2 6 0.000010220 0.000080028 0.000010412 3 6 -0.000012460 -0.000004140 0.000025355 4 6 0.000032065 0.000087386 0.000106088 5 6 -0.000357166 0.000221932 -0.000230231 6 6 0.000022305 -0.000395065 0.000141707 7 1 0.000024222 0.000005546 -0.000001588 8 1 0.000056770 0.000024843 -0.000072182 9 1 -0.000031193 -0.000018148 0.000059172 10 1 -0.000011941 -0.000003634 0.000002617 11 1 -0.000001024 0.000009333 0.000012211 12 1 0.000016056 0.000010479 0.000009228 13 1 -0.000046278 -0.000018070 -0.000016159 14 1 0.000245457 0.000217985 -0.000081946 15 1 0.000015698 0.000004940 0.000008197 16 1 -0.000266771 -0.000225370 0.000069009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395065 RMS 0.000128097 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= -0.0000009321 Current lowest Hessian eigenvalue = 0.0000013234 Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000307 at pt 31 Maximum DWI gradient std dev = 0.341907662 at pt 176 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26440 NET REACTION COORDINATE UP TO THIS POINT = 16.92131 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.220498 1.555398 0.665877 2 6 0 1.571417 0.729201 -0.302628 3 6 0 1.756494 -0.727659 -0.144205 4 6 0 1.022382 -1.502765 0.632081 5 6 0 -2.705521 -0.676340 -0.537172 6 6 0 -2.631383 0.622500 -0.339814 7 1 0 1.093531 2.606098 0.488586 8 1 0 1.066347 1.215296 1.672247 9 1 0 1.764252 1.119383 -1.286589 10 1 0 2.549480 -1.161490 -0.727653 11 1 0 1.218613 -2.554033 0.720268 12 1 0 0.192082 -1.119031 1.193878 13 1 0 -1.830923 -1.265593 -0.737139 14 1 0 -3.641084 -1.203772 -0.508808 15 1 0 -3.503875 1.216289 -0.140563 16 1 0 -1.692933 1.142864 -0.366266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320511 0.000000 3 C 2.481103 1.477089 0.000000 4 C 3.064760 2.481288 1.319973 0.000000 5 C 4.673500 4.508077 4.479580 3.993419 0.000000 6 C 4.088851 4.204319 4.595069 4.337203 1.315838 7 H 1.073091 2.092161 3.457439 4.111984 5.124390 8 H 1.073411 2.095594 2.747885 2.910624 4.763067 9 H 2.073139 1.075921 2.171788 3.332765 4.874948 10 H 3.330106 2.170706 1.075848 2.073010 5.280785 11 H 4.109792 3.456937 2.090998 1.073056 4.528324 12 H 2.913588 2.749192 2.095477 1.073437 3.404206 13 H 4.386070 3.967861 3.675664 3.173698 1.073373 14 H 5.712082 5.563188 5.430789 4.810295 1.074368 15 H 4.804690 5.101188 5.608069 5.336407 2.092059 16 H 3.118266 3.291071 3.930231 3.920330 2.089030 6 7 8 9 10 6 C 0.000000 7 H 4.300685 0.000000 8 H 4.251236 1.826506 0.000000 9 H 4.523813 2.410692 3.041543 0.000000 10 H 5.493121 4.218264 3.688945 2.476161 0.000000 11 H 5.102608 5.166844 3.890667 4.221277 2.409743 12 H 3.654736 3.897003 2.538160 3.692551 3.041613 13 H 2.088899 5.004480 4.511554 4.349170 4.381650 14 H 2.093639 6.158449 5.724404 5.934614 6.194575 15 H 1.074025 4.843918 4.916626 5.392210 6.530055 16 H 1.073391 3.261320 3.431385 3.577662 4.841355 11 12 13 14 15 11 H 0.000000 12 H 1.826829 0.000000 13 H 3.617151 2.800510 0.000000 14 H 5.191386 4.195174 1.825552 0.000000 15 H 6.103954 4.571056 3.051952 2.451760 0.000000 16 H 4.829566 3.332192 2.440748 3.053246 1.826430 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): 4.1275150 1.4943152 1.1951482 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 197.4443514404 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= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000031 -0.000031 0.000012 Rot= 1.000000 -0.000117 -0.000006 0.000065 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=4720827. 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) = -231.657882742 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696130. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.50D-02 7.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.86D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.10D-05 1.39D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.28D-07 1.03D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.02D-10 6.46D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-12 4.06D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.02D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-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 0.000268020 -0.000003270 -0.000050681 2 6 0.000008070 0.000078006 0.000022366 3 6 -0.000033807 -0.000009013 0.000020571 4 6 0.000007039 0.000088400 0.000089446 5 6 -0.000294608 0.000252939 -0.000182966 6 6 0.000040107 -0.000417032 0.000112555 7 1 0.000022944 0.000004437 -0.000003650 8 1 0.000045797 0.000017674 -0.000056776 9 1 -0.000023362 -0.000011185 0.000046483 10 1 -0.000020433 -0.000000988 0.000006072 11 1 -0.000004696 0.000009385 0.000010272 12 1 0.000020568 0.000008358 0.000003990 13 1 -0.000035790 -0.000015553 -0.000017334 14 1 0.000246818 0.000214002 -0.000061052 15 1 0.000012615 0.000003131 0.000010689 16 1 -0.000259281 -0.000219291 0.000050016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417032 RMS 0.000121757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 31 Maximum DWI gradient std dev = 0.390814236 at pt 347 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26441 NET REACTION COORDINATE UP TO THIS POINT = 17.18572 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237555 1.560274 0.665625 2 6 0 1.573221 0.729845 -0.304682 3 6 0 1.754000 -0.727304 -0.143819 4 6 0 1.021698 -1.497446 0.639055 5 6 0 -2.716944 -0.679231 -0.554605 6 6 0 -2.635619 0.614313 -0.327499 7 1 0 1.112795 2.610993 0.486896 8 1 0 1.094573 1.223554 1.674782 9 1 0 1.755777 1.116276 -1.292074 10 1 0 2.541595 -1.165667 -0.731205 11 1 0 1.214288 -2.549251 0.728863 12 1 0 0.196288 -1.108971 1.204838 13 1 0 -1.843793 -1.271456 -0.752279 14 1 0 -3.657048 -1.199199 -0.553822 15 1 0 -3.506531 1.211053 -0.130196 16 1 0 -1.692728 1.127302 -0.327088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320523 0.000000 3 C 2.480913 1.477105 0.000000 4 C 3.065445 2.481056 1.319954 0.000000 5 C 4.705572 4.522551 4.490033 4.008958 0.000000 6 C 4.108846 4.210487 4.593738 4.332403 1.315845 7 H 1.073089 2.092202 3.457336 4.112265 5.155309 8 H 1.073416 2.095502 2.747362 2.912366 4.808161 9 H 2.073228 1.075918 2.171930 3.331617 4.875750 10 H 3.329026 2.170861 1.075867 2.073108 5.283941 11 H 4.110077 3.456807 2.091017 1.073057 4.538596 12 H 2.915452 2.748788 2.095474 1.073464 3.430340 13 H 4.418581 3.985164 3.689233 3.193418 1.073405 14 H 5.749686 5.580232 5.447038 4.837620 1.074319 15 H 4.823032 5.105476 5.606300 5.332220 2.092067 16 H 3.124021 3.290121 3.918301 3.897542 2.089101 6 7 8 9 10 6 C 0.000000 7 H 4.324417 0.000000 8 H 4.277223 1.826579 0.000000 9 H 4.524016 2.410880 3.041535 0.000000 10 H 5.489522 4.217630 3.686600 2.477771 0.000000 11 H 5.093704 5.166911 3.891420 4.220602 2.409947 12 H 3.652048 3.897892 2.543312 3.690298 3.041701 13 H 2.088911 5.034917 4.555183 4.353107 4.386714 14 H 2.093649 6.192904 5.780511 5.933389 6.201270 15 H 1.074018 4.866088 4.942495 5.389882 6.526089 16 H 1.073406 3.276411 3.433044 3.580992 4.832236 11 12 13 14 15 11 H 0.000000 12 H 1.826823 0.000000 13 H 3.630207 2.831720 0.000000 14 H 5.215154 4.236652 1.825513 0.000000 15 H 6.096228 4.568992 3.051972 2.451822 0.000000 16 H 4.804458 3.303951 2.440829 3.053288 1.826380 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): 4.1268264 1.4851882 1.1903661 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 197.2910413475 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= 8.00D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Part 2\Part 2\DA_TS_2_IRC.chk" B after Tr= -0.000006 -0.000034 0.000014 Rot= 1.000000 -0.000123 -0.000014 0.000068 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=4720813. 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) = -231.657924414 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0022 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4696111. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.48D-02 7.54D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.07D-05 1.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 1.04D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.20D-10 6.63D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.89D-12 4.12D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-14 1.65D-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 0.000234502 -0.000014819 -0.000059031 2 6 0.000000930 0.000080584 0.000034375 3 6 -0.000048252 -0.000011875 0.000017604 4 6 -0.000013458 0.000085303 0.000073318 5 6 -0.000227507 0.000291024 -0.000136425 6 6 0.000046043 -0.000441254 0.000081128 7 1 0.000021114 0.000002479 -0.000004789 8 1 0.000038305 0.000013314 -0.000050928 9 1 -0.000019497 -0.000007280 0.000042118 10 1 -0.000026841 0.000002038 0.000009762 11 1 -0.000007641 0.000010433 0.000008578 12 1 0.000024058 0.000005505 -0.000001332 13 1 -0.000021653 -0.000010193 -0.000018204 14 1 0.000224163 0.000196137 -0.000040144 15 1 0.000005359 -0.000001296 0.000012665 16 1 -0.000229624 -0.000200099 0.000031307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441254 RMS 0.000114948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000258 at pt 33 Maximum DWI gradient std dev = 0.423978631 at pt 257 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26436 NET REACTION COORDINATE UP TO THIS POINT = 17.45008 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001437 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -231.603208 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05472 -17.45008 2 -0.05467 -17.18572 3 -0.05463 -16.92131 4 -0.05457 -16.65691 5 -0.05450 -16.39278 6 -0.05442 -16.12937 7 -0.05433 -15.86632 8 -0.05420 -15.60257 9 -0.05405 -15.33828 10 -0.05387 -15.07380 11 -0.05369 -14.80928 12 -0.05352 -14.54480 13 -0.05337 -14.28054 14 -0.05325 -14.01698 15 -0.05315 -13.75455 16 -0.05305 -13.49177 17 -0.05295 -13.22794 18 -0.05284 -12.96370 19 -0.05272 -12.69932 20 -0.05259 -12.43487 21 -0.05244 -12.17036 22 -0.05229 -11.90583 23 -0.05213 -11.64129 24 -0.05196 -11.37673 25 -0.05179 -11.11217 26 -0.05160 -10.84760 27 -0.05141 -10.58304 28 -0.05121 -10.31848 29 -0.05100 -10.05392 30 -0.05077 -9.78935 31 -0.05053 -9.52479 32 -0.05027 -9.26022 33 -0.04999 -8.99565 34 -0.04969 -8.73107 35 -0.04936 -8.46648 36 -0.04901 -8.20189 37 -0.04862 -7.93730 38 -0.04820 -7.67270 39 -0.04774 -7.40810 40 -0.04723 -7.14350 41 -0.04669 -6.87890 42 -0.04609 -6.61429 43 -0.04544 -6.34969 44 -0.04472 -6.08509 45 -0.04394 -5.82049 46 -0.04309 -5.55590 47 -0.04215 -5.29130 48 -0.04113 -5.02671 49 -0.04000 -4.76211 50 -0.03877 -4.49752 51 -0.03741 -4.23293 52 -0.03592 -3.96833 53 -0.03428 -3.70374 54 -0.03248 -3.43914 55 -0.03052 -3.17454 56 -0.02838 -2.90995 57 -0.02605 -2.64535 58 -0.02353 -2.38075 59 -0.02083 -2.11617 60 -0.01796 -1.85159 61 -0.01493 -1.58703 62 -0.01179 -1.32250 63 -0.00861 -1.05800 64 -0.00554 -0.79351 65 -0.00281 -0.52903 66 -0.00079 -0.26455 67 0.00000 0.00000 68 -0.00097 0.26461 69 -0.00406 0.52916 70 -0.00931 0.79373 71 -0.01641 1.05830 72 -0.02488 1.32287 73 -0.03424 1.58742 74 -0.04407 1.85197 75 -0.05404 2.11651 76 -0.06390 2.38105 77 -0.07343 2.64560 78 -0.08244 2.91015 79 -0.09077 3.17471 80 -0.09824 3.43927 81 -0.10466 3.70382 82 -0.10984 3.96832 83 -0.11359 4.23266 84 -0.11578 4.49581 85 -0.11663 4.74601 86 -0.11698 5.00681 87 -0.11714 5.27118 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 93 Total number of Hessian calculations: 87 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237555 1.560274 0.665625 2 6 0 1.573221 0.729845 -0.304682 3 6 0 1.754000 -0.727304 -0.143819 4 6 0 1.021698 -1.497446 0.639055 5 6 0 -2.716944 -0.679231 -0.554605 6 6 0 -2.635619 0.614313 -0.327499 7 1 0 1.112795 2.610993 0.486896 8 1 0 1.094573 1.223554 1.674782 9 1 0 1.755777 1.116276 -1.292074 10 1 0 2.541595 -1.165667 -0.731205 11 1 0 1.214288 -2.549251 0.728863 12 1 0 0.196288 -1.108971 1.204838 13 1 0 -1.843793 -1.271456 -0.752279 14 1 0 -3.657048 -1.199199 -0.553822 15 1 0 -3.506531 1.211053 -0.130196 16 1 0 -1.692728 1.127302 -0.327088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320523 0.000000 3 C 2.480913 1.477105 0.000000 4 C 3.065445 2.481056 1.319954 0.000000 5 C 4.705572 4.522551 4.490033 4.008958 0.000000 6 C 4.108846 4.210487 4.593738 4.332403 1.315845 7 H 1.073089 2.092202 3.457336 4.112265 5.155309 8 H 1.073416 2.095502 2.747362 2.912366 4.808161 9 H 2.073228 1.075918 2.171930 3.331617 4.875750 10 H 3.329026 2.170861 1.075867 2.073108 5.283941 11 H 4.110077 3.456807 2.091017 1.073057 4.538596 12 H 2.915452 2.748788 2.095474 1.073464 3.430340 13 H 4.418581 3.985164 3.689233 3.193418 1.073405 14 H 5.749686 5.580232 5.447038 4.837620 1.074319 15 H 4.823032 5.105476 5.606300 5.332220 2.092067 16 H 3.124021 3.290121 3.918301 3.897542 2.089101 6 7 8 9 10 6 C 0.000000 7 H 4.324417 0.000000 8 H 4.277223 1.826579 0.000000 9 H 4.524016 2.410880 3.041535 0.000000 10 H 5.489522 4.217630 3.686600 2.477771 0.000000 11 H 5.093704 5.166911 3.891420 4.220602 2.409947 12 H 3.652048 3.897892 2.543312 3.690298 3.041701 13 H 2.088911 5.034917 4.555183 4.353107 4.386714 14 H 2.093649 6.192904 5.780511 5.933389 6.201270 15 H 1.074018 4.866088 4.942495 5.389882 6.526089 16 H 1.073406 3.276411 3.433044 3.580992 4.832236 11 12 13 14 15 11 H 0.000000 12 H 1.826823 0.000000 13 H 3.630207 2.831720 0.000000 14 H 5.215154 4.236652 1.825513 0.000000 15 H 6.096228 4.568992 3.051972 2.451822 0.000000 16 H 4.804458 3.303951 2.440829 3.053288 1.826380 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): 4.1268264 1.4851882 1.1903661 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.18105 -11.17984 -11.16819 -11.16669 -11.15929 Alpha occ. eigenvalues -- -11.15889 -1.09471 -1.03142 -1.00188 -0.83956 Alpha occ. eigenvalues -- -0.78186 -0.73103 -0.67603 -0.64034 -0.61286 Alpha occ. eigenvalues -- -0.59879 -0.58329 -0.52721 -0.49271 -0.48857 Alpha occ. eigenvalues -- -0.42826 -0.37317 -0.33572 Alpha virt. eigenvalues -- 0.13339 0.19208 0.24403 0.28469 0.29589 Alpha virt. eigenvalues -- 0.31364 0.32682 0.32927 0.35351 0.35769 Alpha virt. eigenvalues -- 0.37366 0.40477 0.44851 0.53114 0.55045 Alpha virt. eigenvalues -- 0.56530 0.63015 0.85510 0.87705 0.90420 Alpha virt. eigenvalues -- 0.92472 0.96121 0.98914 1.00289 1.04074 Alpha virt. eigenvalues -- 1.08485 1.09548 1.10118 1.11668 1.11939 Alpha virt. eigenvalues -- 1.12860 1.13742 1.15766 1.30353 1.32929 Alpha virt. eigenvalues -- 1.34526 1.36589 1.38619 1.39711 1.40711 Alpha virt. eigenvalues -- 1.44281 1.45138 1.61025 1.63546 1.66365 Alpha virt. eigenvalues -- 1.69382 1.72709 1.80756 1.98680 2.03553 Alpha virt. eigenvalues -- 2.09351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200850 0.539329 -0.090375 0.000843 0.000025 -0.001056 2 C 0.539329 5.224939 0.321409 -0.090157 0.000051 -0.000768 3 C -0.090375 0.321409 5.225249 0.539927 -0.000179 0.000041 4 C 0.000843 -0.090157 0.539927 5.207171 -0.000985 -0.000013 5 C 0.000025 0.000051 -0.000179 -0.000985 5.217430 0.530296 6 C -0.001056 -0.000768 0.000041 -0.000013 0.530296 5.224901 7 H 0.393675 -0.051122 0.002726 -0.000019 0.000000 -0.000011 8 H 0.397995 -0.053404 -0.001247 0.001882 -0.000001 -0.000013 9 H -0.038894 0.397451 -0.037634 0.001657 0.000003 -0.000008 10 H 0.001652 -0.037995 0.397767 -0.038679 0.000000 -0.000001 11 H -0.000022 0.002732 -0.051256 0.393829 -0.000001 0.000000 12 H 0.001769 -0.001378 -0.053002 0.395926 0.000835 0.000451 13 H -0.000036 -0.000012 0.000716 0.002394 0.390452 -0.048268 14 H 0.000000 0.000000 0.000001 0.000006 0.394004 -0.050058 15 H 0.000007 0.000003 0.000000 0.000000 -0.050394 0.393527 16 H 0.004230 0.002654 -0.000138 -0.000138 -0.047534 0.386586 7 8 9 10 11 12 1 C 0.393675 0.397995 -0.038894 0.001652 -0.000022 0.001769 2 C -0.051122 -0.053404 0.397451 -0.037995 0.002732 -0.001378 3 C 0.002726 -0.001247 -0.037634 0.397767 -0.051256 -0.053002 4 C -0.000019 0.001882 0.001657 -0.038679 0.393829 0.395926 5 C 0.000000 -0.000001 0.000003 0.000000 -0.000001 0.000835 6 C -0.000011 -0.000013 -0.000008 -0.000001 0.000000 0.000451 7 H 0.461044 -0.020246 -0.001935 -0.000039 0.000001 -0.000020 8 H -0.020246 0.452215 0.002163 0.000091 -0.000023 0.001216 9 H -0.001935 0.002163 0.444019 0.000039 -0.000039 0.000090 10 H -0.000039 0.000091 0.000039 0.444810 -0.001965 0.002132 11 H 0.000001 -0.000023 -0.000039 -0.001965 0.461121 -0.019917 12 H -0.000020 0.001216 0.000090 0.002132 -0.019917 0.447527 13 H -0.000001 -0.000003 -0.000009 0.000000 0.000013 -0.000041 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000085 0.000041 0.000052 0.000002 0.000002 0.000156 13 14 15 16 1 C -0.000036 0.000000 0.000007 0.004230 2 C -0.000012 0.000000 0.000003 0.002654 3 C 0.000716 0.000001 0.000000 -0.000138 4 C 0.002394 0.000006 0.000000 -0.000138 5 C 0.390452 0.394004 -0.050394 -0.047534 6 C -0.048268 -0.050058 0.393527 0.386586 7 H -0.000001 0.000000 0.000000 0.000085 8 H -0.000003 0.000000 0.000000 0.000041 9 H -0.000009 0.000000 0.000000 0.000052 10 H 0.000000 0.000000 0.000000 0.000002 11 H 0.000013 0.000000 0.000000 0.000002 12 H -0.000041 0.000004 0.000000 0.000156 13 H 0.455705 -0.021883 0.002229 -0.002340 14 H -0.021883 0.470387 -0.002291 0.002165 15 H 0.002229 -0.002291 0.471066 -0.021247 16 H -0.002340 0.002165 -0.021247 0.450497 Mulliken charges: 1 1 C -0.409992 2 C -0.253733 3 C -0.254003 4 C -0.413643 5 C -0.434001 6 C -0.435607 7 H 0.215864 8 H 0.219332 9 H 0.233046 10 H 0.232186 11 H 0.215525 12 H 0.224253 13 H 0.221083 14 H 0.207666 15 H 0.207098 16 H 0.224926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025204 2 C -0.020687 3 C -0.021817 4 C 0.026135 5 C -0.005252 6 C -0.003583 APT charges: 1 1 C -0.866326 2 C -0.519867 3 C -0.636735 4 C -0.835637 5 C -0.827583 6 C -0.803262 7 H 0.553696 8 H 0.365963 9 H 0.499238 10 H 0.623256 11 H 0.619071 12 H 0.203799 13 H 0.093894 14 H 0.760029 15 H 0.718014 16 H 0.052449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053333 2 C -0.020628 3 C -0.013478 4 C -0.012767 5 C 0.026340 6 C -0.032799 Electronic spatial extent (au): = 1016.0851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2702 Y= 0.0095 Z= -0.0050 Tot= 0.2704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6930 YY= -35.4412 ZZ= -39.9872 XY= -0.6039 XZ= -2.7156 YZ= 0.1529 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3192 YY= 2.9326 ZZ= -1.6134 XY= -0.6039 XZ= -2.7156 YZ= 0.1529 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.7769 YYY= 0.1538 ZZZ= 2.4060 XYY= 0.6116 XXY= -4.3901 XXZ= -5.7480 XZZ= 7.0269 YZZ= 1.3778 YYZ= 0.9186 XYZ= -1.3399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -923.7703 YYYY= -320.7295 ZZZZ= -118.6135 XXXY= -20.4548 XXXZ= -80.0052 YYYX= -13.3916 YYYZ= -6.1845 ZZZX= -69.1345 ZZZY= -2.4541 XXYY= -205.6947 XXZZ= -193.8404 YYZZ= -77.8575 XXYZ= 5.0941 YYXZ= -19.7846 ZZXY= 1.0460 N-N= 1.972910413475D+02 E-N=-9.325498984701D+02 KE= 2.311547221800D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.463 0.766 66.240 -11.807 3.427 37.726 This type of calculation cannot be archived. THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 10 minutes 51.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:44:04 2013.