Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9416. 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 17-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\ guessed ts2_freeze_derivative_IRC100.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(forward,maxpoints=100,calcall) am1 geom=connectivity integral=g rid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,22=1,26=1,38=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=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=10,22=1,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=4,14=-1,18=10,22=1,26=1,42=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25297 0.70265 0.28646 H -1.84007 1.22886 1.05624 C -0.37911 1.41521 -0.5125 H -0.26431 2.49886 -0.37044 H -0.08565 1.0472 -1.50755 C -1.25744 -0.69494 0.28679 H -1.84781 -1.217 1.05692 C -0.38845 -1.4135 -0.51198 H -0.09259 -1.04781 -1.50716 H -0.28014 -2.49769 -0.36917 C 1.45422 -0.69556 0.25177 H 1.99725 -1.24664 -0.53047 H 1.29735 -1.2457 1.19086 C 1.45814 0.68727 0.25238 H 1.30442 1.23729 1.19208 H 2.0052 1.23585 -0.52884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Forward Maximum points per path = 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 -1.252969 0.702652 0.286462 2 1 0 -1.840068 1.228863 1.056244 3 6 0 -0.379111 1.415212 -0.512502 4 1 0 -0.264308 2.498856 -0.370438 5 1 0 -0.085654 1.047199 -1.507551 6 6 0 -1.257443 -0.694944 0.286793 7 1 0 -1.847813 -1.217000 1.056920 8 6 0 -0.388446 -1.413496 -0.511982 9 1 0 -0.092587 -1.047814 -1.507162 10 1 0 -0.280136 -2.497686 -0.369167 11 6 0 1.454224 -0.695563 0.251772 12 1 0 1.997247 -1.246638 -0.530467 13 1 0 1.297346 -1.245702 1.190864 14 6 0 1.458138 0.687270 0.252377 15 1 0 1.304416 1.237289 1.192083 16 1 0 2.005201 1.235847 -0.528839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101883 0.000000 3 C 1.381924 2.151763 0.000000 4 H 2.152979 2.476151 1.098930 0.000000 5 H 2.167907 3.111915 1.100760 1.852633 0.000000 6 C 1.397603 2.152334 2.421383 3.408611 2.761850 7 H 2.152326 2.445875 3.398339 4.283973 3.848157 8 C 2.421363 3.398323 2.828723 3.916879 2.671677 9 H 2.761830 3.848116 2.671692 3.728336 2.095024 10 H 3.408580 4.283965 3.916773 4.996567 3.728264 11 C 3.047147 3.899096 2.898379 3.680327 2.916104 12 H 3.876984 4.834329 3.568311 4.378237 3.248824 13 H 3.334387 3.998120 3.576651 4.347200 3.801517 14 C 2.711365 3.437686 2.119062 2.576153 2.368584 15 H 2.765178 3.147428 2.402402 2.548317 3.042442 16 H 3.400689 4.159162 2.391105 2.602105 2.316277 6 7 8 9 10 6 C 0.000000 7 H 1.101896 0.000000 8 C 1.381852 2.151701 0.000000 9 H 2.167874 3.111906 1.100744 0.000000 10 H 2.152973 2.476185 1.098907 1.852657 0.000000 11 C 2.711894 3.438547 2.119949 2.368660 2.577056 12 H 3.400777 4.159947 2.391592 2.315354 2.603384 13 H 2.765435 3.148141 2.402028 3.041450 2.547472 14 C 3.047307 3.899082 2.899541 2.917403 3.681285 15 H 3.334096 3.997293 3.577190 3.802530 4.347223 16 H 3.877893 4.834957 3.570554 3.251605 4.380358 11 12 13 14 15 11 C 0.000000 12 H 1.100206 0.000000 13 H 1.099617 1.858183 0.000000 14 C 1.382838 2.154874 2.154760 0.000000 15 H 2.154657 3.101143 2.483002 1.099636 0.000000 16 H 2.154826 2.482499 3.101053 1.100234 1.858138 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3762509 3.8575564 2.4536228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1943944593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654819943 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.35D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.21D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.87D-08 Max=1.67D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.36466 -1.17083 -1.10550 -0.89136 -0.80925 Alpha occ. eigenvalues -- -0.68408 -0.61835 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46889 -0.45569 -0.43858 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32390 Alpha virt. eigenvalues -- 0.02314 0.03378 0.10685 0.15322 0.15512 Alpha virt. eigenvalues -- 0.16105 0.16358 0.16857 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20524 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165179 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878515 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169093 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897627 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165062 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878525 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890018 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897603 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212229 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891968 0.000000 0.000000 0.000000 14 C 0.000000 4.212083 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895393 Mulliken charges: 1 1 C -0.165179 2 H 0.121485 3 C -0.169093 4 H 0.102373 5 H 0.109959 6 C -0.165062 7 H 0.121475 8 C -0.169255 9 H 0.109982 10 H 0.102397 11 C -0.212229 12 H 0.104596 13 H 0.108032 14 C -0.212083 15 H 0.107994 16 H 0.104607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043694 3 C 0.043239 6 C -0.043587 8 C 0.043125 11 C 0.000399 14 C 0.000518 APT charges: 1 1 C -0.165179 2 H 0.121485 3 C -0.169093 4 H 0.102373 5 H 0.109959 6 C -0.165062 7 H 0.121475 8 C -0.169255 9 H 0.109982 10 H 0.102397 11 C -0.212229 12 H 0.104596 13 H 0.108032 14 C -0.212083 15 H 0.107994 16 H 0.104607 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.043694 3 C 0.043239 6 C -0.043587 8 C 0.043125 11 C 0.000399 14 C 0.000518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5453 Y= -0.0013 Z= -0.1268 Tot= 0.5598 N-N= 1.421943944593D+02 E-N=-2.403572371397D+02 KE=-2.140057571726D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.345 0.024 63.284 -7.313 0.027 28.358 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012755 -0.000049325 -0.000088190 2 1 0.000047193 -0.000037500 0.000001444 3 6 -0.000078932 -0.000009425 0.000086348 4 1 -0.000003889 -0.000021838 -0.000023774 5 1 0.000002954 -0.000005230 0.000010214 6 6 -0.000008138 0.000058959 -0.000067327 7 1 0.000048889 0.000040353 0.000000898 8 6 -0.000034439 0.000029679 0.000066594 9 1 -0.000003914 0.000000571 0.000003776 10 1 -0.000005961 0.000016373 -0.000026699 11 6 0.000037298 -0.000020107 0.000028221 12 1 -0.000018381 -0.000013473 -0.000007562 13 1 -0.000007802 0.000003501 0.000006980 14 6 0.000076511 -0.000011376 0.000027108 15 1 -0.000025981 0.000004121 -0.000001771 16 1 -0.000038163 0.000014715 -0.000016260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088190 RMS 0.000035726 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 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224751 0.707514 0.280465 2 1 0 -1.807445 1.226088 1.059095 3 6 0 -0.369057 1.419786 -0.520636 4 1 0 -0.241820 2.501518 -0.376923 5 1 0 -0.045088 1.042923 -1.502974 6 6 0 -1.229256 -0.699981 0.280800 7 1 0 -1.815169 -1.214425 1.059770 8 6 0 -0.378400 -1.418134 -0.520096 9 1 0 -0.051984 -1.043787 -1.502574 10 1 0 -0.257691 -2.500496 -0.375661 11 6 0 1.496111 -0.688802 0.254104 12 1 0 2.012467 -1.249999 -0.539099 13 1 0 1.312126 -1.248955 1.182473 14 6 0 1.500004 0.680251 0.254728 15 1 0 1.319266 1.240447 1.183723 16 1 0 2.020416 1.239139 -0.537488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102141 0.000000 3 C 1.371608 2.145233 0.000000 4 H 2.148666 2.477912 1.098629 0.000000 5 H 2.164431 3.115067 1.100895 1.853158 0.000000 6 C 1.407502 2.156336 2.423975 3.414268 2.760764 7 H 2.156330 2.440526 3.395290 4.283427 3.846617 8 C 2.423961 3.395279 2.837935 3.924643 2.670944 9 H 2.760737 3.846573 2.670942 3.724556 2.086722 10 H 3.414240 4.283420 3.924542 5.002039 3.724493 11 C 3.058347 3.902345 2.919798 3.687376 2.908864 12 H 3.870804 4.824620 3.577674 4.379725 3.228015 13 H 3.328233 3.984067 3.584570 4.348852 3.782375 14 C 2.725013 3.447341 2.154412 2.598066 2.368197 15 H 2.751712 3.129227 2.405709 2.542224 3.019738 16 H 3.388626 4.147501 2.396351 2.595591 2.288443 6 7 8 9 10 6 C 0.000000 7 H 1.102153 0.000000 8 C 1.371545 2.145176 0.000000 9 H 2.164393 3.115052 1.100884 0.000000 10 H 2.148659 2.477938 1.098608 1.853173 0.000000 11 C 2.725521 3.448181 2.155250 2.368233 2.598972 12 H 3.388735 4.148307 2.396847 2.287524 2.596935 13 H 2.751911 3.129893 2.405254 3.018670 2.541350 14 C 3.058526 3.902341 2.920955 2.910170 3.688365 15 H 3.327987 3.983272 3.585126 3.783417 4.348922 16 H 3.871712 4.825239 3.579905 3.230787 4.381875 11 12 13 14 15 11 C 0.000000 12 H 1.100335 0.000000 13 H 1.099768 1.858572 0.000000 14 C 1.369059 2.149104 2.148917 0.000000 15 H 2.148830 3.106601 2.489413 1.099780 0.000000 16 H 2.149063 2.489151 3.106534 1.100360 1.858542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3621546 3.8221947 2.4370253 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0908026665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.049830 -0.000154 -0.007126 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110695174231 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.41D-04 Max=6.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=1.00D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.24D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 11 RMS=1.66D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.65D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576978 0.002646459 -0.000977742 2 1 0.000365425 -0.000215741 0.000314374 3 6 -0.010522553 0.003582727 -0.003568564 4 1 -0.000351243 0.000151576 -0.000238864 5 1 0.000618718 -0.000085739 0.000742581 6 6 0.000538818 -0.002640672 -0.000953820 7 1 0.000368310 0.000216683 0.000313725 8 6 -0.010485205 -0.003498765 -0.003574961 9 1 0.000612721 0.000077339 0.000736584 10 1 -0.000355843 -0.000155678 -0.000242212 11 6 0.010533472 0.002824698 0.004212677 12 1 -0.000657538 -0.000042488 -0.000070181 13 1 -0.000559281 -0.000015692 -0.000416415 14 6 0.010571327 -0.002920471 0.004225025 15 1 -0.000574783 0.000027212 -0.000423055 16 1 -0.000679322 0.000048551 -0.000079150 ------------------------------------------------------------------- Cartesian Forces: Max 0.010571327 RMS 0.003437776 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 = 0.000017089 at pt 1 Maximum DWI gradient std dev = 0.027693839 at pt 22 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 0.24936 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223686 0.711808 0.278793 2 1 0 -1.801962 1.223134 1.065591 3 6 0 -0.385479 1.425252 -0.525640 4 1 0 -0.249045 2.505401 -0.381216 5 1 0 -0.032851 1.039981 -1.494353 6 6 0 -1.228217 -0.704274 0.279138 7 1 0 -1.809646 -1.211489 1.066279 8 6 0 -0.394766 -1.423456 -0.525090 9 1 0 -0.039796 -1.040944 -1.494025 10 1 0 -0.264959 -2.504325 -0.380000 11 6 0 1.512206 -0.683575 0.260520 12 1 0 2.003179 -1.252819 -0.542624 13 1 0 1.301994 -1.251384 1.178335 14 6 0 1.516127 0.674869 0.261148 15 1 0 1.308984 1.243005 1.179473 16 1 0 2.010888 1.242010 -0.541186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102229 0.000000 3 C 1.363343 2.139928 0.000000 4 H 2.145347 2.479720 1.098269 0.000000 5 H 2.160979 3.117148 1.100538 1.852908 0.000000 6 C 1.416090 2.159304 2.427501 3.420068 2.759819 7 H 2.159296 2.434636 3.393356 4.283222 3.844861 8 C 2.427486 3.393361 2.848723 3.934190 2.671886 9 H 2.759822 3.844855 2.671963 3.722727 2.080937 10 H 3.420041 4.283231 3.934122 5.009752 3.722602 11 C 3.071242 3.907351 2.943876 3.699108 2.904725 12 H 3.866153 4.816201 3.588598 4.384379 3.210629 13 H 3.323004 3.971208 3.593811 4.353315 3.765027 14 C 2.740119 3.457953 2.190483 2.622844 2.369478 15 H 2.740039 3.113094 2.410774 2.541033 2.998514 16 H 3.378749 4.137622 2.403413 2.594040 2.264114 6 7 8 9 10 6 C 0.000000 7 H 1.102232 0.000000 8 C 1.363322 2.139922 0.000000 9 H 2.160972 3.117147 1.100525 0.000000 10 H 2.145347 2.479759 1.098262 1.852899 0.000000 11 C 2.740564 3.458705 2.191151 2.369567 2.623682 12 H 3.379070 4.138587 2.404072 2.263582 2.595604 13 H 2.740411 3.113912 2.410448 2.997698 2.540396 14 C 3.071447 3.907346 2.944936 2.906122 3.700083 15 H 3.322633 3.970291 3.594205 3.766062 4.353359 16 H 3.866880 4.816646 3.590562 3.213267 4.386398 11 12 13 14 15 11 C 0.000000 12 H 1.100060 0.000000 13 H 1.099537 1.858322 0.000000 14 C 1.358450 2.144586 2.144186 0.000000 15 H 2.144175 3.110733 2.494398 1.099549 0.000000 16 H 2.144597 2.494841 3.110675 1.100081 1.858316 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3436344 3.7824023 2.4177284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9476765485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000372 0.000002 0.000125 Rot= 1.000000 0.000001 -0.000044 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108361146808 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=6.61D-08 Max=7.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.15D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568222 0.003600736 -0.001175777 2 1 0.000434717 -0.000260932 0.000497366 3 6 -0.016291648 0.005957487 -0.005834459 4 1 -0.000743734 0.000373659 -0.000422296 5 1 0.000874687 -0.000110514 0.000910162 6 6 0.000554718 -0.003602512 -0.001174522 7 1 0.000437787 0.000258070 0.000497155 8 6 -0.016288126 -0.005841001 -0.005810685 9 1 0.000877166 0.000107431 0.000907749 10 1 -0.000746018 -0.000368809 -0.000423014 11 6 0.016633172 0.003928364 0.006615908 12 1 -0.000739834 -0.000117548 -0.000123867 13 1 -0.000731367 -0.000092379 -0.000479720 14 6 0.016634289 -0.004045365 0.006623660 15 1 -0.000728016 0.000094809 -0.000483106 16 1 -0.000746013 0.000118505 -0.000124554 ------------------------------------------------------------------- Cartesian Forces: Max 0.016634289 RMS 0.005359852 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 = 0.000017203 at pt 67 Maximum DWI gradient std dev = 0.020410772 at pt 25 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 = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 0.49864 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223135 0.715390 0.277604 2 1 0 -1.797456 1.220347 1.071572 3 6 0 -0.401777 1.431242 -0.531250 4 1 0 -0.259221 2.510307 -0.386674 5 1 0 -0.022531 1.038296 -1.486369 6 6 0 -1.227681 -0.707857 0.277952 7 1 0 -1.805107 -1.208733 1.072257 8 6 0 -0.411065 -1.429332 -0.530679 9 1 0 -0.029449 -1.039306 -1.486042 10 1 0 -0.275166 -2.509165 -0.385465 11 6 0 1.528809 -0.679521 0.267088 12 1 0 1.996531 -1.255173 -0.544970 13 1 0 1.293904 -1.253537 1.174747 14 6 0 1.532727 0.670697 0.267724 15 1 0 1.300941 1.245198 1.175883 16 1 0 2.004206 1.244392 -0.543564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102366 0.000000 3 C 1.356951 2.135752 0.000000 4 H 2.142924 2.481259 1.098001 0.000000 5 H 2.158083 3.118745 1.100222 1.852611 0.000000 6 C 1.423255 2.161585 2.431599 3.425817 2.759397 7 H 2.161577 2.429092 3.392644 4.283632 3.843603 8 C 2.431586 3.392652 2.860589 3.945193 2.674601 9 H 2.759401 3.843602 2.674671 3.723058 2.077614 10 H 3.425794 4.283641 3.945135 5.019498 3.722942 11 C 3.085301 3.914171 2.969819 3.714762 2.903818 12 H 3.863418 4.809963 3.601236 4.392301 3.197318 13 H 3.319190 3.960714 3.604691 4.360820 3.750605 14 C 2.756242 3.469640 2.226902 2.650184 2.372930 15 H 2.731036 3.100252 2.418298 2.544835 2.980264 16 H 3.371927 4.130603 2.413260 2.598125 2.244776 6 7 8 9 10 6 C 0.000000 7 H 1.102369 0.000000 8 C 1.356935 2.135748 0.000000 9 H 2.158077 3.118744 1.100214 0.000000 10 H 2.142922 2.481289 1.097996 1.852602 0.000000 11 C 2.756657 3.470354 2.227501 2.372990 2.650990 12 H 3.372284 4.131590 2.413929 2.244284 2.599721 13 H 2.731373 3.101029 2.417912 2.979422 2.544178 14 C 3.085510 3.914162 2.970841 2.905203 3.715731 15 H 3.318831 3.959804 3.605056 3.751632 4.360867 16 H 3.864099 4.810360 3.603124 3.199890 4.394283 11 12 13 14 15 11 C 0.000000 12 H 1.099808 0.000000 13 H 1.099327 1.857717 0.000000 14 C 1.350224 2.141159 2.140655 0.000000 15 H 2.140648 3.114006 2.498745 1.099331 0.000000 16 H 2.141168 2.499577 3.113963 1.099821 1.857708 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3219132 3.7388316 2.3963459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7659513650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000410 0.000001 0.000108 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105373896736 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.57D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.69D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163078 0.003357115 -0.000965223 2 1 0.000408430 -0.000286367 0.000535833 3 6 -0.018318394 0.007180274 -0.006996607 4 1 -0.001160799 0.000531286 -0.000614804 5 1 0.000795624 -0.000020803 0.000884873 6 6 0.000150835 -0.003355637 -0.000962545 7 1 0.000411483 0.000283637 0.000535520 8 6 -0.018321550 -0.007053806 -0.006973455 9 1 0.000797416 0.000017378 0.000885003 10 1 -0.001164193 -0.000523948 -0.000615370 11 6 0.019252280 0.003324683 0.007618585 12 1 -0.000527787 -0.000133406 -0.000059245 13 1 -0.000607238 -0.000100262 -0.000420003 14 6 0.019255873 -0.003459214 0.007628550 15 1 -0.000603402 0.000103634 -0.000419438 16 1 -0.000531654 0.000135435 -0.000061675 ------------------------------------------------------------------- Cartesian Forces: Max 0.019255873 RMS 0.006097995 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 = 0.000012511 at pt 45 Maximum DWI gradient std dev = 0.012431427 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 0.74792 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223056 0.718254 0.276774 2 1 0 -1.793763 1.217555 1.077121 3 6 0 -0.417876 1.437596 -0.537263 4 1 0 -0.273007 2.516265 -0.393683 5 1 0 -0.014581 1.038013 -1.479354 6 6 0 -1.227613 -0.710719 0.277124 7 1 0 -1.801384 -1.205966 1.077803 8 6 0 -0.427169 -1.435576 -0.536672 9 1 0 -0.021479 -1.039058 -1.479023 10 1 0 -0.288990 -2.515037 -0.392478 11 6 0 1.545769 -0.676600 0.273759 12 1 0 1.993031 -1.257183 -0.545949 13 1 0 1.288422 -1.255323 1.172053 14 6 0 1.549688 0.667659 0.274404 15 1 0 1.295505 1.247010 1.173197 16 1 0 2.000677 1.246417 -0.544568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102526 0.000000 3 C 1.352193 2.132538 0.000000 4 H 2.141250 2.482460 1.097783 0.000000 5 H 2.155607 3.119822 1.099931 1.852214 0.000000 6 C 1.428980 2.163045 2.436013 3.431425 2.759479 7 H 2.163037 2.423533 3.392779 4.284414 3.842805 8 C 2.436004 3.392788 2.873187 3.957431 2.679089 9 H 2.759485 3.842807 2.679153 3.725796 2.077082 10 H 3.431406 4.284426 3.957383 5.031327 3.725689 11 C 3.100326 3.922459 2.997246 3.734677 2.906543 12 H 3.862958 4.806089 3.615852 4.404205 3.188993 13 H 3.317236 3.952721 3.617323 4.372009 3.739942 14 C 2.773207 3.482155 2.263386 2.680653 2.379026 15 H 2.725126 3.090902 2.428512 2.554672 2.965810 16 H 3.368385 4.126558 2.426108 2.608624 2.231261 6 7 8 9 10 6 C 0.000000 7 H 1.102528 0.000000 8 C 1.352181 2.132538 0.000000 9 H 2.155602 3.119820 1.099925 0.000000 10 H 2.141248 2.482484 1.097780 1.852203 0.000000 11 C 2.773594 3.482836 2.263918 2.379052 2.681429 12 H 3.368772 4.127563 2.426784 2.230798 2.610244 13 H 2.725422 3.091637 2.428062 2.964931 2.553991 14 C 3.100538 3.922448 2.998234 2.907913 3.735643 15 H 3.316892 3.951824 3.617668 3.740966 4.372066 16 H 3.863601 4.806447 3.617676 3.191507 4.406160 11 12 13 14 15 11 C 0.000000 12 H 1.099564 0.000000 13 H 1.099127 1.856881 0.000000 14 C 1.344265 2.138820 2.138199 0.000000 15 H 2.138199 3.116566 2.502343 1.099129 0.000000 16 H 2.138830 2.503612 3.116536 1.099575 1.856874 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2977308 3.6920668 2.3732416 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5482657949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000452 0.000001 0.000080 Rot= 1.000000 0.000000 -0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102221215720 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.23D-05 Max=9.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=9.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.05D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274474 0.002662101 -0.000656375 2 1 0.000320888 -0.000278832 0.000488761 3 6 -0.018071732 0.007429081 -0.007254263 4 1 -0.001518541 0.000629829 -0.000762128 5 1 0.000569722 0.000106983 0.000741713 6 6 -0.000282034 -0.002658063 -0.000653821 7 1 0.000323708 0.000276590 0.000488405 8 6 -0.018081364 -0.007306610 -0.007232293 9 1 0.000571108 -0.000109096 0.000742206 10 1 -0.001522363 -0.000620319 -0.000762308 11 6 0.019513612 0.002303994 0.007673663 12 1 -0.000190793 -0.000120308 0.000050771 13 1 -0.000343582 -0.000082986 -0.000298804 14 6 0.019519277 -0.002437332 0.007683072 15 1 -0.000339545 0.000084475 -0.000297745 16 1 -0.000193889 0.000120494 0.000049145 ------------------------------------------------------------------- Cartesian Forces: Max 0.019519277 RMS 0.006094496 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= -0.0027643231 Current lowest Hessian eigenvalue = 0.0001576909 Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007640 at pt 34 Maximum DWI gradient std dev = 0.009323126 at pt 47 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 = 0.24928 NET REACTION COORDINATE UP TO THIS POINT = 0.99720 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223361 0.720493 0.276207 2 1 0 -1.790978 1.214812 1.082073 3 6 0 -0.433707 1.444111 -0.543487 4 1 0 -0.290616 2.523161 -0.402240 5 1 0 -0.009063 1.039185 -1.473525 6 6 0 -1.227924 -0.712955 0.276560 7 1 0 -1.798571 -1.203242 1.082750 8 6 0 -0.443010 -1.441984 -0.542878 9 1 0 -0.015947 -1.040252 -1.473188 10 1 0 -0.306641 -2.521824 -0.401035 11 6 0 1.562919 -0.674579 0.280454 12 1 0 1.992931 -1.258865 -0.545519 13 1 0 1.285817 -1.256760 1.170375 14 6 0 1.566841 0.665522 0.281106 15 1 0 1.292945 1.248453 1.171529 16 1 0 2.000552 1.248093 -0.544156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102705 0.000000 3 C 1.348731 2.130072 0.000000 4 H 2.140074 2.483153 1.097623 0.000000 5 H 2.153520 3.120440 1.099663 1.851786 0.000000 6 C 1.433455 2.163831 2.440530 3.436824 2.760147 7 H 2.163824 2.418066 3.393520 4.285465 3.842572 8 C 2.440523 3.393530 2.886109 3.970564 2.685259 9 H 2.760154 3.842577 2.685316 3.730990 2.079448 10 H 3.436809 4.285477 3.970526 5.045011 3.730895 11 C 3.116024 3.932050 3.025597 3.758618 2.912827 12 H 3.864923 4.804799 3.632445 4.420276 3.185940 13 H 3.317384 3.947547 3.631637 4.387033 3.733401 14 C 2.790749 3.495456 2.299641 2.714394 2.387851 15 H 2.722525 3.085403 2.441493 2.570855 2.955560 16 H 3.368230 4.125703 2.442138 2.625907 2.223943 6 7 8 9 10 6 C 0.000000 7 H 1.102707 0.000000 8 C 1.348722 2.130072 0.000000 9 H 2.153515 3.120438 1.099658 0.000000 10 H 2.140072 2.483170 1.097621 1.851775 0.000000 11 C 2.791110 3.496109 2.300116 2.387843 2.715142 12 H 3.368641 4.126723 2.442816 2.223500 2.627541 13 H 2.722778 3.086096 2.440980 2.954639 2.570144 14 C 3.116237 3.932037 3.026554 2.914177 3.759578 15 H 3.317058 3.946665 3.631967 3.734421 4.387098 16 H 3.865532 4.805122 3.634214 3.188399 4.422205 11 12 13 14 15 11 C 0.000000 12 H 1.099332 0.000000 13 H 1.098945 1.855885 0.000000 14 C 1.340107 2.137318 2.136572 0.000000 15 H 2.136576 3.118474 2.505223 1.098946 0.000000 16 H 2.137328 2.506970 3.118453 1.099341 1.855878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720967 3.6429179 2.3488900 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3004620995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000489 0.000001 0.000044 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991773460772E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.05D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000584659 0.001938904 -0.000419650 2 1 0.000213468 -0.000251953 0.000399900 3 6 -0.016669555 0.007010589 -0.006872004 4 1 -0.001766587 0.000660962 -0.000848066 5 1 0.000328542 0.000222788 0.000562968 6 6 -0.000588077 -0.001933148 -0.000417310 7 1 0.000215926 0.000250383 0.000399548 8 6 -0.016682868 -0.006899111 -0.006853176 9 1 0.000329264 -0.000223612 0.000563733 10 1 -0.001770409 -0.000649892 -0.000847923 11 6 0.018408076 0.001434367 0.007177244 12 1 0.000139553 -0.000098138 0.000153339 13 1 -0.000063546 -0.000059450 -0.000168380 14 6 0.018413774 -0.001558391 0.007184672 15 1 -0.000059942 0.000059165 -0.000167111 16 1 0.000137041 0.000096537 0.000152217 ------------------------------------------------------------------- Cartesian Forces: Max 0.018413774 RMS 0.005685181 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 = 0.000004231 at pt 34 Maximum DWI gradient std dev = 0.007190900 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 1.24650 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223963 0.722223 0.275807 2 1 0 -1.789174 1.212164 1.086291 3 6 0 -0.449235 1.450599 -0.549742 4 1 0 -0.311928 2.530772 -0.412193 5 1 0 -0.005741 1.041730 -1.468900 6 6 0 -1.228529 -0.714680 0.276162 7 1 0 -1.796741 -1.200608 1.086964 8 6 0 -0.458552 -1.448368 -0.549116 9 1 0 -0.012617 -1.042806 -1.468553 10 1 0 -0.327995 -2.529303 -0.410985 11 6 0 1.580124 -0.673203 0.287098 12 1 0 1.996149 -1.260247 -0.543783 13 1 0 1.286068 -1.257885 1.169714 14 6 0 1.584049 0.664031 0.287757 15 1 0 1.293238 1.249567 1.170881 16 1 0 2.003746 1.249451 -0.542433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102900 0.000000 3 C 1.346204 2.128119 0.000000 4 H 2.139159 2.483231 1.097519 0.000000 5 H 2.151779 3.120686 1.099415 1.851385 0.000000 6 C 1.436910 2.164107 2.444963 3.441939 2.761418 7 H 2.164100 2.412784 3.394624 4.286646 3.842942 8 C 2.444958 3.394634 2.898982 3.984194 2.692886 9 H 2.761427 3.842951 2.692938 3.738441 2.084547 10 H 3.441928 4.286660 3.984165 5.060101 3.738357 11 C 3.132131 3.942776 3.054363 3.786069 2.922241 12 H 3.869243 4.806103 3.650839 4.440311 3.187869 13 H 3.319662 3.945277 3.647422 4.405671 3.730855 14 C 2.808640 3.509521 2.335452 2.751251 2.399152 15 H 2.723151 3.083800 2.457065 2.593100 2.949404 16 H 3.371290 4.127999 2.461226 2.649735 2.222504 6 7 8 9 10 6 C 0.000000 7 H 1.102901 0.000000 8 C 1.346197 2.128120 0.000000 9 H 2.151776 3.120684 1.099411 0.000000 10 H 2.139156 2.483243 1.097518 1.851375 0.000000 11 C 2.808980 3.510151 2.335879 2.399112 2.751971 12 H 3.371721 4.129033 2.461905 2.222076 2.651374 13 H 2.723362 3.084452 2.456493 2.948439 2.592357 14 C 3.132342 3.942759 3.055291 2.923569 3.787022 15 H 3.319351 3.944410 3.647741 3.731868 4.405741 16 H 3.869820 4.806395 3.652559 3.190275 4.442215 11 12 13 14 15 11 C 0.000000 12 H 1.099118 0.000000 13 H 1.098787 1.854803 0.000000 14 C 1.337240 2.136383 2.135509 0.000000 15 H 2.135514 3.119827 2.507462 1.098786 0.000000 16 H 2.136393 2.509710 3.119814 1.099126 1.854796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2460241 3.5922222 2.3237632 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0301005109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000518 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963769083624E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000760270 0.001347370 -0.000279885 2 1 0.000109244 -0.000216574 0.000299086 3 6 -0.014796238 0.006232907 -0.006137350 4 1 -0.001885250 0.000631229 -0.000870996 5 1 0.000138760 0.000302854 0.000401670 6 6 -0.000760852 -0.001340764 -0.000277813 7 1 0.000111311 0.000215675 0.000298778 8 6 -0.014811132 -0.006135047 -0.006122268 9 1 0.000138866 -0.000302715 0.000402565 10 1 -0.001888733 -0.000619389 -0.000870631 11 6 0.016641747 0.000850303 0.006410507 12 1 0.000393667 -0.000075580 0.000223593 13 1 0.000164317 -0.000038828 -0.000058402 14 6 0.016645725 -0.000961223 0.006415513 15 1 0.000167266 0.000037174 -0.000057151 16 1 0.000391573 0.000072607 0.000222786 ------------------------------------------------------------------- Cartesian Forces: Max 0.016645725 RMS 0.005089889 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 = 0.000002096 at pt 34 Maximum DWI gradient std dev = 0.005656562 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 1.49582 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224805 0.723554 0.275499 2 1 0 -1.788409 1.209645 1.089689 3 6 0 -0.464456 1.456922 -0.555897 4 1 0 -0.336518 2.538806 -0.423272 5 1 0 -0.004171 1.045459 -1.465319 6 6 0 -1.229371 -0.716003 0.275856 7 1 0 -1.795951 -1.198096 1.090359 8 6 0 -0.473789 -1.454592 -0.555257 9 1 0 -0.011046 -1.046532 -1.464961 10 1 0 -0.352630 -2.537185 -0.422059 11 6 0 1.597303 -0.672257 0.293636 12 1 0 2.002352 -1.261363 -0.540950 13 1 0 1.288922 -1.258749 1.169972 14 6 0 1.601230 0.662971 0.294299 15 1 0 1.296129 1.250404 1.171152 16 1 0 2.009926 1.250523 -0.539612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103104 0.000000 3 C 1.344314 2.126488 0.000000 4 H 2.138335 2.482682 1.097465 0.000000 5 H 2.150352 3.120661 1.099187 1.851054 0.000000 6 C 1.439565 2.164016 2.449186 3.446701 2.763250 7 H 2.164011 2.407752 3.395904 4.287827 3.843891 8 C 2.449183 3.395913 2.911529 3.997936 2.701667 9 H 2.763262 3.843902 2.701714 3.747759 2.092002 10 H 3.446693 4.287840 3.997913 5.076016 3.747685 11 C 3.148478 3.954529 3.083174 3.816353 2.934142 12 H 3.875698 4.809858 3.670755 4.463793 3.194060 13 H 3.323918 3.945805 3.664401 4.427404 3.731785 14 C 2.826747 3.524365 2.370707 2.790794 2.412439 15 H 2.726697 3.085882 2.474876 2.620631 2.946822 16 H 3.377216 4.133236 2.483029 2.679367 2.226111 6 7 8 9 10 6 C 0.000000 7 H 1.103105 0.000000 8 C 1.344309 2.126489 0.000000 9 H 2.150351 3.120659 1.099184 0.000000 10 H 2.138332 2.482689 1.097465 1.851045 0.000000 11 C 2.827069 3.524975 2.371095 2.412370 2.791489 12 H 3.377666 4.134282 2.483711 2.225695 2.681007 13 H 2.726869 3.086496 2.474251 2.945814 2.619857 14 C 3.148684 3.954506 3.084075 2.935443 3.817293 15 H 3.323622 3.944951 3.664710 3.732789 4.427477 16 H 3.876243 4.810119 3.672429 3.196414 4.465671 11 12 13 14 15 11 C 0.000000 12 H 1.098929 0.000000 13 H 1.098653 1.853711 0.000000 14 C 1.335234 2.135790 2.134795 0.000000 15 H 2.134799 3.120740 2.509164 1.098652 0.000000 16 H 2.135801 2.511898 3.120733 1.098935 1.853705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2203376 3.5406650 2.2982372 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7444894020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000538 0.000002 -0.000038 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938746031810E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.44D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.01D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000849862 0.000911604 -0.000210449 2 1 0.000019247 -0.000180010 0.000204778 3 6 -0.012829060 0.005328065 -0.005274286 4 1 -0.001881147 0.000556524 -0.000840517 5 1 0.000016493 0.000342890 0.000280653 6 6 -0.000848877 -0.000904707 -0.000208698 7 1 0.000020940 0.000179706 0.000204534 8 6 -0.012844044 -0.005244011 -0.005262749 9 1 0.000016116 -0.000342189 0.000281572 10 1 -0.001884083 -0.000544692 -0.000840048 11 6 0.014660765 0.000499983 0.005553838 12 1 0.000553122 -0.000055653 0.000257408 13 1 0.000317247 -0.000023620 0.000019719 14 6 0.014662338 -0.000596838 0.005556656 15 1 0.000319497 0.000021107 0.000020818 16 1 0.000551308 0.000051842 0.000256772 ------------------------------------------------------------------- Cartesian Forces: Max 0.014662338 RMS 0.004441727 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 = 0.000000817 at pt 34 Maximum DWI gradient std dev = 0.004643774 at pt 71 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.74516 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225876 0.724578 0.275227 2 1 0 -1.788720 1.207270 1.092241 3 6 0 -0.479390 1.462995 -0.561877 4 1 0 -0.363746 2.546955 -0.435150 5 1 0 -0.003858 1.050122 -1.462520 6 6 0 -1.230440 -0.717018 0.275586 7 1 0 -1.796240 -1.195721 1.092907 8 6 0 -0.488742 -1.460567 -0.561223 9 1 0 -0.010738 -1.051186 -1.462150 10 1 0 -0.379901 -2.545164 -0.433929 11 6 0 1.614443 -0.671587 0.300031 12 1 0 2.011095 -1.262242 -0.537274 13 1 0 1.293997 -1.259409 1.170993 14 6 0 1.618369 0.662188 0.300697 15 1 0 1.301236 1.251023 1.172186 16 1 0 2.018644 1.251345 -0.535946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103312 0.000000 3 C 1.342849 2.125052 0.000000 4 H 2.137513 2.481578 1.097452 0.000000 5 H 2.149202 3.120453 1.098978 1.850816 0.000000 6 C 1.441603 2.163674 2.453137 3.451062 2.765556 7 H 2.163669 2.403003 3.397231 4.288895 3.845341 8 C 2.453135 3.397240 2.923577 4.011453 2.711274 9 H 2.765569 3.845355 2.711316 3.758453 2.101319 10 H 3.451056 4.288907 4.011435 5.092145 3.758389 11 C 3.165012 3.967268 3.111827 3.848732 2.947841 12 H 3.884017 4.815849 3.691889 4.490021 3.203614 13 H 3.329919 3.948905 3.682285 4.451541 3.735472 14 C 2.845043 3.540044 2.405394 2.832419 2.427148 15 H 2.732759 3.091299 2.494501 2.652383 2.947084 16 H 3.385616 4.141129 2.507119 2.713770 2.233729 6 7 8 9 10 6 C 0.000000 7 H 1.103313 0.000000 8 C 1.342844 2.125051 0.000000 9 H 2.149201 3.120452 1.098976 0.000000 10 H 2.137509 2.481581 1.097452 1.850808 0.000000 11 C 2.845351 3.540639 2.405750 2.427054 2.833090 12 H 3.386083 4.142187 2.507806 2.233327 2.715406 13 H 2.732897 3.091879 2.493831 2.946036 2.651579 14 C 3.165210 3.967238 3.112702 2.949114 3.849658 15 H 3.329634 3.948062 3.682587 3.736464 4.451614 16 H 3.884532 4.816081 3.693520 3.205916 4.491872 11 12 13 14 15 11 C 0.000000 12 H 1.098766 0.000000 13 H 1.098542 1.852677 0.000000 14 C 1.333781 2.135383 2.134284 0.000000 15 H 2.134287 3.121322 2.510443 1.098541 0.000000 16 H 2.135394 2.513599 3.121321 1.098771 1.852670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1956179 3.4886933 2.2725541 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4495032979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000547 0.000002 -0.000072 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916821364183E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.48D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903812 0.000608311 -0.000182863 2 1 -0.000052182 -0.000146524 0.000126173 3 6 -0.010956238 0.004434632 -0.004418750 4 1 -0.001777769 0.000456425 -0.000771557 5 1 -0.000050060 0.000349252 0.000200724 6 6 -0.000902207 -0.000601353 -0.000181455 7 1 -0.000050821 0.000146702 0.000125992 8 6 -0.010970342 -0.004363403 -0.004410165 9 1 -0.000050763 -0.000348304 0.000201590 10 1 -0.001780066 -0.000445243 -0.000771085 11 6 0.012717039 0.000299106 0.004711464 12 1 0.000629850 -0.000039105 0.000261836 13 1 0.000400601 -0.000013306 0.000066653 14 6 0.012716357 -0.000382493 0.004712620 15 1 0.000402191 0.000010379 0.000067537 16 1 0.000628222 0.000034924 0.000261287 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717039 RMS 0.003813805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000078 at pt 34 Maximum DWI gradient std dev = 0.004175477 at pt 71 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.99453 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227208 0.725369 0.274950 2 1 0 -1.790128 1.205037 1.093972 3 6 0 -0.494073 1.468769 -0.567638 4 1 0 -0.392853 2.554933 -0.447480 5 1 0 -0.004385 1.055460 -1.460230 6 6 0 -1.231771 -0.717800 0.275311 7 1 0 -1.797627 -1.193482 1.094635 8 6 0 -0.503443 -1.466245 -0.566974 9 1 0 -0.011274 -1.056512 -1.459847 10 1 0 -0.409048 -2.552961 -0.446251 11 6 0 1.631586 -0.671093 0.306265 12 1 0 2.021947 -1.262915 -0.532991 13 1 0 1.300899 -1.259913 1.172599 14 6 0 1.635508 0.661582 0.306932 15 1 0 1.308163 1.251475 1.173803 16 1 0 2.029470 1.251948 -0.531673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103520 0.000000 3 C 1.341673 2.123737 0.000000 4 H 2.136670 2.480054 1.097468 0.000000 5 H 2.148280 3.120128 1.098789 1.850672 0.000000 6 C 1.443176 2.163162 2.456795 3.454995 2.768218 7 H 2.163158 2.398531 3.398527 4.289770 3.847180 8 C 2.456795 3.398536 2.935028 4.024472 2.721390 9 H 2.768234 3.847196 2.721429 3.770016 2.111984 10 H 3.454991 4.289781 4.024459 5.107920 3.769962 11 C 3.181790 3.981014 3.140245 3.882490 2.962750 12 H 3.893976 4.823869 3.713980 4.518244 3.215689 13 H 3.337431 3.954315 3.700818 4.477332 3.741191 14 C 2.863606 3.556650 2.439577 2.875441 2.442795 15 H 2.740954 3.099667 2.515529 2.687194 2.949463 16 H 3.396156 4.151415 2.533095 2.751819 2.244413 6 7 8 9 10 6 C 0.000000 7 H 1.103521 0.000000 8 C 1.341669 2.123736 0.000000 9 H 2.148281 3.120128 1.098787 0.000000 10 H 2.136666 2.480053 1.097468 1.850665 0.000000 11 C 2.863905 3.557234 2.439910 2.442681 2.876090 12 H 3.396643 4.152485 2.533790 2.244026 2.753449 13 H 2.741063 3.100218 2.514823 2.948380 2.686366 14 C 3.181978 3.980975 3.141094 2.963992 3.883398 15 H 3.337154 3.953481 3.701111 3.742170 4.477402 16 H 3.894460 4.824073 3.715571 3.217939 4.520066 11 12 13 14 15 11 C 0.000000 12 H 1.098629 0.000000 13 H 1.098452 1.851744 0.000000 14 C 1.332681 2.135063 2.133891 0.000000 15 H 2.133892 3.121665 2.511400 1.098451 0.000000 16 H 2.135073 2.514874 3.121667 1.098633 1.851738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1722435 3.4365124 2.2468290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1492018831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000542 0.000002 -0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897887178891E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.84D-06 Max=4.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000956659 0.000404425 -0.000179829 2 1 -0.000104332 -0.000117943 0.000066114 3 6 -0.009257186 0.003617369 -0.003635116 4 1 -0.001605739 0.000349236 -0.000679324 5 1 -0.000081363 0.000331838 0.000151701 6 6 -0.000955025 -0.000397405 -0.000178751 7 1 -0.000103260 0.000118478 0.000065981 8 6 -0.009269816 -0.003557550 -0.003628808 9 1 -0.000082248 -0.000330827 0.000152473 10 1 -0.001607402 -0.000339146 -0.000678913 11 6 0.010934104 0.000183672 0.003935921 12 1 0.000647196 -0.000026038 0.000247288 13 1 0.000431651 -0.000006553 0.000088919 14 6 0.010931704 -0.000254910 0.003935973 15 1 0.000432665 0.000003528 0.000089578 16 1 0.000645710 0.000021827 0.000246793 ------------------------------------------------------------------- Cartesian Forces: Max 0.010934104 RMS 0.003240718 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 = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004260756 at pt 72 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 2.24392 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228886 0.725987 0.274631 2 1 0 -1.792634 1.202937 1.094946 3 6 0 -0.508535 1.474208 -0.573156 4 1 0 -0.423037 2.562497 -0.459921 5 1 0 -0.005486 1.061232 -1.458231 6 6 0 -1.233447 -0.718406 0.274994 7 1 0 -1.800114 -1.191368 1.095607 8 6 0 -0.517925 -1.471590 -0.572483 9 1 0 -0.012390 -1.062267 -1.457836 10 1 0 -0.439271 -2.560337 -0.458683 11 6 0 1.648812 -0.670713 0.312326 12 1 0 2.034576 -1.263408 -0.528292 13 1 0 1.309294 -1.260300 1.174623 14 6 0 1.652729 0.661090 0.312993 15 1 0 1.316577 1.251802 1.175836 16 1 0 2.042070 1.252359 -0.526984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103725 0.000000 3 C 1.340702 2.122513 0.000000 4 H 2.135820 2.478267 1.097500 0.000000 5 H 2.147536 3.119726 1.098620 1.850613 0.000000 6 C 1.444400 2.162538 2.460164 3.458494 2.771113 7 H 2.162534 2.394317 3.399741 4.290397 3.849284 8 C 2.460165 3.399750 2.945813 4.036773 2.731727 9 H 2.771129 3.849301 2.731762 3.781981 2.123510 10 H 3.458492 4.290407 4.036763 5.122860 3.781934 11 C 3.198960 3.995825 3.168424 3.916960 2.978458 12 H 3.905453 4.833766 3.736839 4.547756 3.229642 13 H 3.346294 3.961798 3.719780 4.504052 3.748343 14 C 2.882602 3.574294 2.473354 2.919169 2.459070 15 H 2.751006 3.110647 2.537611 2.723945 2.953384 16 H 3.408638 4.163900 2.560652 2.792439 2.257485 6 7 8 9 10 6 C 0.000000 7 H 1.103726 0.000000 8 C 1.340699 2.122512 0.000000 9 H 2.147538 3.119727 1.098618 0.000000 10 H 2.135816 2.478263 1.097500 1.850607 0.000000 11 C 2.882896 3.574871 2.473670 2.458939 2.919799 12 H 3.409145 4.164983 2.561358 2.257117 2.794063 13 H 2.751093 3.111176 2.536878 2.952271 2.723098 14 C 3.199135 3.995775 3.169248 2.979667 3.917849 15 H 3.346021 3.960970 3.720065 3.749306 4.504116 16 H 3.905905 4.833942 3.738389 3.231840 4.549546 11 12 13 14 15 11 C 0.000000 12 H 1.098517 0.000000 13 H 1.098381 1.850935 0.000000 14 C 1.331809 2.134774 2.133564 0.000000 15 H 2.133564 3.121835 2.512113 1.098380 0.000000 16 H 2.134784 2.515778 3.121840 1.098520 1.850929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504707 3.3841336 2.2210816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8459962132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000521 0.000002 -0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881719532052E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.63D-08 Max=7.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001025593 0.000269821 -0.000192315 2 1 -0.000138774 -0.000094405 0.000023595 3 6 -0.007754060 0.002896876 -0.002944498 4 1 -0.001395262 0.000248934 -0.000576486 5 1 -0.000094978 0.000299824 0.000121388 6 6 -0.001024237 -0.000262613 -0.000191529 7 1 -0.000137952 0.000095181 0.000023492 8 6 -0.007764888 -0.002847002 -0.002939863 9 1 -0.000095923 -0.000298830 0.000122055 10 1 -0.001396364 -0.000240183 -0.000576164 11 6 0.009359439 0.000115056 0.003248207 12 1 0.000627858 -0.000016331 0.000222927 13 1 0.000428876 -0.000002178 0.000094316 14 6 0.009355935 -0.000175694 0.003247625 15 1 0.000429416 -0.000000756 0.000094770 16 1 0.000626506 0.000012301 0.000222480 ------------------------------------------------------------------- Cartesian Forces: Max 0.009359439 RMS 0.002735026 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 = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004765445 at pt 72 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 2.49331 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231039 0.726475 0.274228 2 1 0 -1.796229 1.200961 1.095248 3 6 0 -0.522792 1.479275 -0.578402 4 1 0 -0.453505 2.569456 -0.472137 5 1 0 -0.007058 1.067211 -1.456385 6 6 0 -1.235598 -0.718879 0.274592 7 1 0 -1.803693 -1.189371 1.095907 8 6 0 -0.532202 -1.476567 -0.577721 9 1 0 -0.013979 -1.068227 -1.455977 10 1 0 -0.469773 -2.567107 -0.470891 11 6 0 1.666228 -0.670411 0.318206 12 1 0 2.048766 -1.263749 -0.523314 13 1 0 1.318942 -1.260598 1.176919 14 6 0 1.670136 0.660675 0.318870 15 1 0 1.326235 1.252033 1.178140 16 1 0 2.056229 1.252610 -0.522018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103925 0.000000 3 C 1.339888 2.121369 0.000000 4 H 2.134994 2.476365 1.097537 0.000000 5 H 2.146918 3.119272 1.098469 1.850622 0.000000 6 C 1.445362 2.161844 2.463245 3.461564 2.774114 7 H 2.161840 2.390343 3.400837 4.290752 3.851526 8 C 2.463247 3.400845 2.955857 4.048165 2.742012 9 H 2.774132 3.851543 2.742043 3.793925 2.135449 10 H 3.461563 4.290760 4.048158 5.136590 3.793886 11 C 3.216735 4.011788 3.196383 3.951538 2.994727 12 H 3.918442 4.845465 3.760336 4.577930 3.245059 13 H 3.356444 3.971175 3.738989 4.531034 3.756496 14 C 2.902265 3.593099 2.506818 2.962936 2.475840 15 H 2.762774 3.123982 2.560465 2.761611 2.958471 16 H 3.423005 4.178475 2.589577 2.834668 2.272569 6 7 8 9 10 6 C 0.000000 7 H 1.103926 0.000000 8 C 1.339886 2.121367 0.000000 9 H 2.146920 3.119273 1.098467 0.000000 10 H 2.134990 2.476359 1.097538 1.850617 0.000000 11 C 2.902558 3.593674 2.507123 2.475698 2.963551 12 H 3.423534 4.179575 2.590298 2.272225 2.836288 13 H 2.762847 3.124497 2.559714 2.957334 2.760751 14 C 3.216897 4.011726 3.197182 2.995903 3.952406 15 H 3.356171 3.970348 3.739263 3.757440 4.531090 16 H 3.918863 4.845611 3.761846 3.247203 4.579688 11 12 13 14 15 11 C 0.000000 12 H 1.098427 0.000000 13 H 1.098325 1.850256 0.000000 14 C 1.331092 2.134489 2.133279 0.000000 15 H 2.133277 3.121883 2.512642 1.098324 0.000000 16 H 2.134499 2.516370 3.121890 1.098430 1.850251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1305086 3.3314436 2.1952739 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5410977260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000482 0.000001 -0.000115 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868036543600E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.35D-07 Max=4.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.14D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001113728 0.000180942 -0.000214281 2 1 -0.000158746 -0.000075129 -0.000004446 3 6 -0.006443268 0.002273730 -0.002347766 4 1 -0.001171806 0.000164293 -0.000472549 5 1 -0.000101351 0.000260030 0.000100523 6 6 -0.001112763 -0.000173391 -0.000213740 7 1 -0.000158139 0.000076051 -0.000004537 8 6 -0.006452156 -0.002232435 -0.002344334 9 1 -0.000102261 -0.000259078 0.000101091 10 1 -0.001172457 -0.000156957 -0.000472320 11 6 0.008000014 0.000072234 0.002652147 12 1 0.000588871 -0.000009617 0.000195053 13 1 0.000407009 0.000000632 0.000089466 14 6 0.007995938 -0.000123806 0.002651282 15 1 0.000407185 -0.000003378 0.000089752 16 1 0.000587656 0.000005879 0.000194660 ------------------------------------------------------------------- Cartesian Forces: Max 0.008000014 RMS 0.002298362 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 = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005449662 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 2.74269 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233834 0.726866 0.273696 2 1 0 -1.800912 1.199110 1.094963 3 6 0 -0.536827 1.483923 -0.583334 4 1 0 -0.483493 2.575671 -0.483803 5 1 0 -0.009108 1.073180 -1.454624 6 6 0 -1.238391 -0.719252 0.274061 7 1 0 -1.808361 -1.187492 1.095619 8 6 0 -0.546255 -1.481124 -0.582646 9 1 0 -0.016047 -1.074175 -1.454203 10 1 0 -0.499790 -2.573136 -0.482550 11 6 0 1.683943 -0.670164 0.323884 12 1 0 2.064397 -1.263967 -0.518160 13 1 0 1.329685 -1.260828 1.179362 14 6 0 1.687841 0.660315 0.324547 15 1 0 1.336983 1.252188 1.180588 16 1 0 2.071827 1.252730 -0.516874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104115 0.000000 3 C 1.339199 2.120309 0.000000 4 H 2.134220 2.474473 1.097573 0.000000 5 H 2.146387 3.118784 1.098336 1.850680 0.000000 6 C 1.446125 2.161115 2.466028 3.464209 2.777102 7 H 2.161112 2.386614 3.401785 4.290833 3.853788 8 C 2.466031 3.401792 2.965062 4.058484 2.751970 9 H 2.777119 3.853805 2.751997 3.805464 2.147366 10 H 3.464208 4.290839 4.058479 5.148833 3.805432 11 C 3.235373 4.029015 3.224121 3.985672 3.011438 12 H 3.933037 4.858963 3.784377 4.608226 3.261693 13 H 3.367906 3.982343 3.758274 4.557681 3.765347 14 C 2.922875 3.613203 2.540024 3.006112 2.493098 15 H 2.776241 3.139511 2.583851 2.799274 2.964515 16 H 3.439321 4.195116 2.619722 2.877660 2.289520 6 7 8 9 10 6 C 0.000000 7 H 1.104116 0.000000 8 C 1.339197 2.120307 0.000000 9 H 2.146390 3.118785 1.098335 0.000000 10 H 2.134216 2.474466 1.097573 1.850676 0.000000 11 C 2.923171 3.613778 2.540322 2.492947 3.006714 12 H 3.439874 4.196234 2.620461 2.289202 2.879278 13 H 2.776309 3.140020 2.583090 2.963360 2.798408 14 C 3.235519 4.028941 3.224894 3.012580 3.986519 15 H 3.367628 3.981513 3.758534 3.766269 4.557726 16 H 3.933425 4.859082 3.785847 3.263785 4.609950 11 12 13 14 15 11 C 0.000000 12 H 1.098356 0.000000 13 H 1.098282 1.849700 0.000000 14 C 1.330485 2.134200 2.133020 0.000000 15 H 2.133017 3.121845 2.513027 1.098281 0.000000 16 H 2.134210 2.516709 3.121853 1.098358 1.849696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1125693 3.2782826 2.1693465 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2350646230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000423 0.000001 -0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856530488584E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.50D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.16D-07 Max=4.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.66D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.17D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.88D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001214386 0.000121222 -0.000239975 2 1 -0.000168525 -0.000059106 -0.000021931 3 6 -0.005312545 0.001742719 -0.001838776 4 1 -0.000954703 0.000099373 -0.000374440 5 1 -0.000104436 0.000217056 0.000084133 6 6 -0.001213805 -0.000113211 -0.000239633 7 1 -0.000168104 0.000060106 -0.000022022 8 6 -0.005319508 -0.001708772 -0.001836204 9 1 -0.000105240 -0.000216151 0.000084618 10 1 -0.000955024 -0.000093403 -0.000374291 11 6 0.006843604 0.000044241 0.002143400 12 1 0.000541194 -0.000005297 0.000167315 13 1 0.000376040 0.000002373 0.000079088 14 6 0.006839362 -0.000088157 0.002142488 15 1 0.000375954 -0.000004894 0.000079248 16 1 0.000540121 0.000001901 0.000166981 ------------------------------------------------------------------- Cartesian Forces: Max 0.006843604 RMS 0.001927755 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 = 0.000000618 at pt 68 Maximum DWI gradient std dev = 0.006077682 at pt 36 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 2.99207 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237460 0.727182 0.272988 2 1 0 -1.806717 1.197403 1.094148 3 6 0 -0.550586 1.488088 -0.587893 4 1 0 -0.512286 2.581049 -0.494613 5 1 0 -0.011676 1.078913 -1.452903 6 6 0 -1.242016 -0.719544 0.273354 7 1 0 -1.814154 -1.185751 1.094800 8 6 0 -0.560030 -1.485202 -0.587198 9 1 0 -0.018633 -1.079884 -1.452470 10 1 0 -0.528609 -2.578334 -0.493354 11 6 0 1.702052 -0.669961 0.329331 12 1 0 2.081400 -1.264091 -0.512910 13 1 0 1.341425 -1.261004 1.181839 14 6 0 1.705937 0.659996 0.329991 15 1 0 1.348719 1.252285 1.183069 16 1 0 2.088795 1.252748 -0.511635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104293 0.000000 3 C 1.338615 2.119345 0.000000 4 H 2.133520 2.472688 1.097602 0.000000 5 H 2.145918 3.118282 1.098222 1.850768 0.000000 6 C 1.446734 2.160388 2.468494 3.466438 2.779955 7 H 2.160385 2.383165 3.402569 4.290672 3.855960 8 C 2.468496 3.402575 2.973305 4.067585 2.761309 9 H 2.779970 3.855975 2.761331 3.816230 2.158809 10 H 3.466437 4.290677 4.067581 5.159409 3.816204 11 C 3.255136 4.047647 3.251592 4.018860 3.028495 12 H 3.949384 4.874324 3.808866 4.638172 3.279363 13 H 3.380760 3.995278 3.777455 4.583460 3.774647 14 C 2.944715 3.634760 2.572963 3.048103 2.510856 15 H 2.791469 3.157165 2.607540 2.836118 2.971377 16 H 3.457720 4.213860 2.650949 2.920667 2.308286 6 7 8 9 10 6 C 0.000000 7 H 1.104294 0.000000 8 C 1.338613 2.119343 0.000000 9 H 2.145921 3.118283 1.098221 0.000000 10 H 2.133516 2.472680 1.097603 1.850765 0.000000 11 C 2.945017 3.635339 2.573258 2.510699 3.048696 12 H 3.458299 4.214998 2.651709 2.307996 2.922287 13 H 2.791539 3.157676 2.606776 2.970209 2.835252 14 C 3.255267 4.047561 3.252339 3.029602 4.019685 15 H 3.380473 3.994443 3.777698 3.775544 4.583492 16 H 3.949740 4.874415 3.810296 3.281402 4.639863 11 12 13 14 15 11 C 0.000000 12 H 1.098301 0.000000 13 H 1.098251 1.849255 0.000000 14 C 1.329962 2.133908 2.132781 0.000000 15 H 2.132778 3.121748 2.513300 1.098250 0.000000 16 H 2.133917 2.516850 3.121757 1.098303 1.849252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968855 3.2245275 2.1432514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9283389317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000345 0.000001 -0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846886678471E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.06D-07 Max=3.84D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.57D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001315660 0.000079962 -0.000263891 2 1 -0.000172484 -0.000045570 -0.000032752 3 6 -0.004348401 0.001298820 -0.001410056 4 1 -0.000757461 0.000054416 -0.000287134 5 1 -0.000104355 0.000174174 0.000070768 6 6 -0.001315401 -0.000071448 -0.000263714 7 1 -0.000172221 0.000046609 -0.000032853 8 6 -0.004353575 -0.001271106 -0.001408101 9 1 -0.000105005 -0.000173328 0.000071187 10 1 -0.000757576 -0.000049682 -0.000287046 11 6 0.005870353 0.000025345 0.001714506 12 1 0.000491319 -0.000002689 0.000141572 13 1 0.000342060 0.000003349 0.000066228 14 6 0.005866215 -0.000062854 0.001713685 15 1 0.000341804 -0.000005639 0.000066303 16 1 0.000490388 -0.000000357 0.000141299 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870353 RMS 0.001618531 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 = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006457579 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.24142 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242102 0.727440 0.272064 2 1 0 -1.813737 1.195873 1.092809 3 6 0 -0.563974 1.491710 -0.591999 4 1 0 -0.539265 2.585546 -0.504311 5 1 0 -0.014750 1.084183 -1.451159 6 6 0 -1.246657 -0.719772 0.272430 7 1 0 -1.821166 -1.184179 1.093457 8 6 0 -0.573433 -1.488738 -0.591298 9 1 0 -0.021723 -1.085127 -1.450713 10 1 0 -0.555608 -2.582663 -0.503048 11 6 0 1.720613 -0.669792 0.334496 12 1 0 2.099713 -1.264145 -0.507646 13 1 0 1.354078 -1.261142 1.184239 14 6 0 1.724483 0.659709 0.335153 15 1 0 1.361363 1.252337 1.185471 16 1 0 2.107072 1.252688 -0.506381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104454 0.000000 3 C 1.338122 2.118491 0.000000 4 H 2.132908 2.471085 1.097623 0.000000 5 H 2.145497 3.117788 1.098126 1.850872 0.000000 6 C 1.447219 2.159699 2.470616 3.468264 2.782554 7 H 2.159696 2.380063 3.403186 4.290333 3.857937 8 C 2.470618 3.403191 2.980462 4.075355 2.769731 9 H 2.782568 3.857950 2.769750 3.825881 2.169322 10 H 3.468264 4.290336 4.075352 5.168235 3.825860 11 C 3.276253 4.067846 3.278692 4.050663 3.045731 12 H 3.967630 4.891649 3.833677 4.667369 3.297850 13 H 3.395095 4.010028 3.796332 4.607923 3.784120 14 C 2.968028 3.657938 2.605546 3.088382 2.529035 15 H 2.808533 3.176953 2.631278 2.871445 2.978889 16 H 3.478337 4.234782 2.683086 2.963042 2.328762 6 7 8 9 10 6 C 0.000000 7 H 1.104455 0.000000 8 C 1.338120 2.118489 0.000000 9 H 2.145500 3.117789 1.098125 0.000000 10 H 2.132904 2.471078 1.097624 1.850869 0.000000 11 C 2.968339 3.658526 2.605841 2.528874 3.088970 12 H 3.478945 4.235944 2.683869 2.328501 2.964666 13 H 2.808612 3.177474 2.630519 2.977714 2.870585 14 C 3.276366 4.067748 3.279413 3.046803 4.051466 15 H 3.394794 4.009185 3.796555 3.784988 4.607939 16 H 3.967952 4.891714 3.835066 3.299835 4.669025 11 12 13 14 15 11 C 0.000000 12 H 1.098260 0.000000 13 H 1.098229 1.848907 0.000000 14 C 1.329507 2.133617 2.132561 0.000000 15 H 2.132557 3.121616 2.513489 1.098228 0.000000 16 H 2.133625 2.516844 3.121624 1.098261 1.848904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836937 3.1701725 2.1169804 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6216831240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000251 0.000001 -0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838796642472E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.98D-07 Max=3.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.50D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.19D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001404744 0.000050792 -0.000282088 2 1 -0.000174112 -0.000034172 -0.000040119 3 6 -0.003538257 0.000938079 -0.001054295 4 1 -0.000588425 0.000026722 -0.000213745 5 1 -0.000100074 0.000134121 0.000060928 6 6 -0.001404736 -0.000041817 -0.000282049 7 1 -0.000173978 0.000035232 -0.000040232 8 6 -0.003541866 -0.000915589 -0.001052784 9 1 -0.000100557 -0.000133353 0.000061296 10 1 -0.000588428 -0.000023041 -0.000213698 11 6 0.005058621 0.000012411 0.001357351 12 1 0.000443003 -0.000001173 0.000118709 13 1 0.000308473 0.000003777 0.000052760 14 6 0.005054753 -0.000044602 0.001356692 15 1 0.000308119 -0.000005848 0.000052781 16 1 0.000442206 -0.000001539 0.000118493 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058621 RMS 0.001365253 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 = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006477417 at pt 36 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 3.49074 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247903 0.727652 0.270896 2 1 0 -1.822117 1.194556 1.090900 3 6 0 -0.576872 1.494740 -0.595566 4 1 0 -0.563969 2.589172 -0.512729 5 1 0 -0.018207 1.088785 -1.449267 6 6 0 -1.252459 -0.719947 0.271262 7 1 0 -1.829543 -1.182811 1.091542 8 6 0 -0.586341 -1.491686 -0.594859 9 1 0 -0.025191 -1.089700 -1.448807 10 1 0 -0.580329 -2.586136 -0.511463 11 6 0 1.739626 -0.669654 0.339315 12 1 0 2.119244 -1.264148 -0.502454 13 1 0 1.367545 -1.261251 1.186454 14 6 0 1.743481 0.659450 0.339970 15 1 0 1.374815 1.252355 1.187687 16 1 0 2.126566 1.252572 -0.501198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104594 0.000000 3 C 1.337708 2.117761 0.000000 4 H 2.132391 2.469720 1.097638 0.000000 5 H 2.145118 3.117327 1.098049 1.850978 0.000000 6 C 1.447606 2.159083 2.472377 3.469716 2.784800 7 H 2.159081 2.377379 3.403645 4.289897 3.859637 8 C 2.472378 3.403648 2.986441 4.081745 2.776980 9 H 2.784811 3.859648 2.776996 3.834140 2.178497 10 H 3.469716 4.289899 4.081743 5.175334 3.834123 11 C 3.298859 4.089764 3.305263 4.080744 3.062860 12 H 3.987859 4.911042 3.858649 4.695510 3.316843 13 H 3.410946 4.026669 3.814687 4.630737 3.793416 14 C 2.992958 3.682896 2.637607 3.126539 2.547399 15 H 2.827449 3.198919 2.654773 2.904717 2.986769 16 H 3.501245 4.257962 2.715903 3.004266 2.350684 6 7 8 9 10 6 C 0.000000 7 H 1.104595 0.000000 8 C 1.337706 2.117759 0.000000 9 H 2.145121 3.117328 1.098048 0.000000 10 H 2.132387 2.469713 1.097639 1.850976 0.000000 11 C 2.993281 3.683496 2.637905 2.547234 3.127126 12 H 3.501882 4.259151 2.716709 2.350451 3.005900 13 H 2.827545 3.199458 2.654025 2.985590 2.903869 14 C 3.298956 4.089656 3.305958 3.063895 4.081526 15 H 3.410628 4.025815 3.814887 3.794251 4.630735 16 H 3.988150 4.911081 3.859999 3.318774 4.697134 11 12 13 14 15 11 C 0.000000 12 H 1.098230 0.000000 13 H 1.098215 1.848640 0.000000 14 C 1.329110 2.133332 2.132359 0.000000 15 H 2.132355 3.121464 2.513617 1.098214 0.000000 16 H 2.133339 2.516730 3.121472 1.098231 1.848638 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0731841 3.1153847 2.0905821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3164052042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000147 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831970013792E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.92D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.44D-08 Max=5.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.43D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001471600 0.000030191 -0.000293313 2 1 -0.000175382 -0.000024883 -0.000046176 3 6 -0.002869836 0.000656056 -0.000764024 4 1 -0.000451178 0.000011757 -0.000155338 5 1 -0.000091231 0.000099280 0.000055525 6 6 -0.001471769 -0.000020873 -0.000293387 7 1 -0.000175348 0.000025960 -0.000046303 8 6 -0.002872169 -0.000637862 -0.000762831 9 1 -0.000091553 -0.000098612 0.000055854 10 1 -0.000451138 -0.000008928 -0.000155318 11 6 0.004387450 0.000003577 0.001064072 12 1 0.000398456 -0.000000279 0.000099127 13 1 0.000276983 0.000003848 0.000039778 14 6 0.004383953 -0.000031389 0.001063603 15 1 0.000276584 -0.000005716 0.000039770 16 1 0.000397777 -0.000002129 0.000098961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387450 RMS 0.001161759 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 = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006156434 at pt 36 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 = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 3.74004 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254934 0.727828 0.269469 2 1 0 -1.832019 1.193476 1.088330 3 6 0 -0.589151 1.497170 -0.598510 4 1 0 -0.586167 2.591990 -0.519804 5 1 0 -0.021797 1.092587 -1.447041 6 6 0 -1.259491 -0.720079 0.269834 7 1 0 -1.839446 -1.181669 1.088965 8 6 0 -0.598629 -1.494039 -0.597798 9 1 0 -0.028787 -1.093473 -1.446568 10 1 0 -0.602540 -2.588816 -0.518535 11 6 0 1.759030 -0.669541 0.343724 12 1 0 2.139858 -1.264116 -0.497415 13 1 0 1.381682 -1.261343 1.188375 14 6 0 1.762869 0.659215 0.344376 15 1 0 1.388933 1.252351 1.189609 16 1 0 2.147143 1.252416 -0.496166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104711 0.000000 3 C 1.337364 2.117163 0.000000 4 H 2.131971 2.468619 1.097649 0.000000 5 H 2.144780 3.116919 1.097990 1.851079 0.000000 6 C 1.447914 2.158568 2.473777 3.470835 2.786630 7 H 2.158566 2.375157 3.403967 4.289446 3.861012 8 C 2.473779 3.403970 2.991224 4.086792 2.782908 9 H 2.786640 3.861022 2.782920 3.840860 2.186071 10 H 3.470835 4.289447 4.086790 5.180831 3.840847 11 C 3.322971 4.113503 3.331126 4.108919 3.079494 12 H 4.010058 4.932560 3.883608 4.722422 3.335955 13 H 3.428255 4.045246 3.832302 4.651718 3.802126 14 C 3.019512 3.709733 2.668933 3.162340 2.565545 15 H 2.848124 3.223081 2.677708 2.935599 2.994596 16 H 3.526403 4.283437 2.749124 3.044010 2.373607 6 7 8 9 10 6 C 0.000000 7 H 1.104712 0.000000 8 C 1.337363 2.117161 0.000000 9 H 2.144783 3.116920 1.097990 0.000000 10 H 2.131968 2.468614 1.097650 1.851077 0.000000 11 C 3.019849 3.710349 2.669235 2.565376 3.162928 12 H 3.527070 4.284654 2.749955 2.373401 3.045656 13 H 2.848241 3.223646 2.676974 2.993414 2.934767 14 C 3.323051 4.113386 3.331796 3.080492 4.109681 15 H 3.427917 4.044381 3.832477 3.802927 4.651696 16 H 4.010318 4.932576 3.884920 3.337833 4.724015 11 12 13 14 15 11 C 0.000000 12 H 1.098209 0.000000 13 H 1.098206 1.848439 0.000000 14 C 1.328762 2.133058 2.132178 0.000000 15 H 2.132174 3.121305 2.513705 1.098206 0.000000 16 H 2.133065 2.516543 3.121313 1.098210 1.848437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654355 3.0605050 2.0641575 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0142727456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000041 0.000000 -0.000023 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826146151543E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.88D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.39D-08 Max=5.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001511202 0.000016300 -0.000298921 2 1 -0.000176782 -0.000017763 -0.000052029 3 6 -0.002329614 0.000445760 -0.000530994 4 1 -0.000345002 0.000004647 -0.000110958 5 1 -0.000078750 0.000071305 0.000054826 6 6 -0.001511497 -0.000006794 -0.000299084 7 1 -0.000176821 0.000018855 -0.000052169 8 6 -0.002330976 -0.000431027 -0.000530026 9 1 -0.000078938 -0.000070749 0.000055127 10 1 -0.000344958 -0.000002476 -0.000110953 11 6 0.003837108 -0.000002397 0.000827006 12 1 0.000358920 0.000000300 0.000082949 13 1 0.000248286 0.000003741 0.000027852 14 6 0.003833999 -0.000021835 0.000826717 15 1 0.000247882 -0.000005426 0.000027833 16 1 0.000358346 -0.000002441 0.000082826 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837108 RMS 0.001001059 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 = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005653232 at pt 36 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 = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 3.98933 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.263171 0.727977 0.267784 2 1 0 -1.843562 1.192631 1.084998 3 6 0 -0.600712 1.499043 -0.600772 4 1 0 -0.605870 2.594109 -0.525564 5 1 0 -0.025198 1.095566 -1.444267 6 6 0 -1.267731 -0.720176 0.268147 7 1 0 -1.850995 -1.180753 1.085625 8 6 0 -0.610195 -1.495838 -0.600054 9 1 0 -0.032188 -1.096426 -1.443779 10 1 0 -0.622253 -2.590812 -0.524294 11 6 0 1.778718 -0.669452 0.347666 12 1 0 2.161391 -1.264064 -0.492592 13 1 0 1.396295 -1.261425 1.189908 14 6 0 1.782540 0.659001 0.348318 15 1 0 1.403524 1.252333 1.191142 16 1 0 2.168639 1.252234 -0.491349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104806 0.000000 3 C 1.337080 2.116692 0.000000 4 H 2.131641 2.467779 1.097657 0.000000 5 H 2.144485 3.116576 1.097950 1.851169 0.000000 6 C 1.448160 2.158160 2.474847 3.471674 2.788040 7 H 2.158159 2.373396 3.404181 4.289038 3.862061 8 C 2.474848 3.404183 2.994896 4.090627 2.787524 9 H 2.788048 3.862068 2.787533 3.846073 2.192003 10 H 3.471674 4.289039 4.090626 5.184946 3.846063 11 C 3.348474 4.139073 3.356127 4.135168 3.095226 12 H 4.034107 4.956186 3.908410 4.748085 3.354804 13 H 3.446853 4.065719 3.848994 4.670830 3.809846 14 C 3.047557 3.738459 2.699320 3.195749 2.582995 15 H 2.870332 3.249369 2.699774 2.963968 3.001867 16 H 3.553653 4.311169 2.782480 3.082158 2.396982 6 7 8 9 10 6 C 0.000000 7 H 1.104806 0.000000 8 C 1.337079 2.116690 0.000000 9 H 2.144487 3.116578 1.097950 0.000000 10 H 2.131638 2.467774 1.097658 1.851167 0.000000 11 C 3.047909 3.739095 2.699628 2.582821 3.196342 12 H 3.554351 4.312418 2.783335 2.396799 3.083819 13 H 2.870476 3.249966 2.699058 3.000682 2.963156 14 C 3.348539 4.138949 3.356773 3.096187 4.135912 15 H 3.446494 4.064842 3.849142 3.810610 4.670788 16 H 4.034337 4.956181 3.909685 3.356630 4.749649 11 12 13 14 15 11 C 0.000000 12 H 1.098196 0.000000 13 H 1.098203 1.848291 0.000000 14 C 1.328459 2.132800 2.132017 0.000000 15 H 2.132013 3.121150 2.513770 1.098203 0.000000 16 H 2.132806 2.516308 3.121157 1.098197 1.848290 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0603691 3.0059836 2.0378354 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7171533844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000059 0.000000 -0.000004 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821103444906E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.55D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.86D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.34D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001523939 0.000007966 -0.000301549 2 1 -0.000177868 -0.000012757 -0.000058044 3 6 -0.001901611 0.000296684 -0.000346154 4 1 -0.000265948 0.000001556 -0.000078237 5 1 -0.000064477 0.000050672 0.000058145 6 6 -0.001524314 0.000001567 -0.000301775 7 1 -0.000177952 0.000013860 -0.000058195 8 6 -0.001902289 -0.000284682 -0.000345344 9 1 -0.000064568 -0.000050230 0.000058427 10 1 -0.000265913 0.000000124 -0.000078240 11 6 0.003388775 -0.000006420 0.000638336 12 1 0.000324915 0.000000749 0.000070079 13 1 0.000222547 0.000003610 0.000017185 14 6 0.003386054 -0.000014907 0.000638210 15 1 0.000222160 -0.000005129 0.000017166 16 1 0.000324429 -0.000002663 0.000069991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388775 RMS 0.000875591 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 = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005183646 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 4.23862 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272516 0.728104 0.265845 2 1 0 -1.856782 1.191995 1.080831 3 6 0 -0.611502 1.500444 -0.602321 4 1 0 -0.623287 2.595666 -0.530100 5 1 0 -0.028098 1.097808 -1.440750 6 6 0 -1.277079 -0.720245 0.266207 7 1 0 -1.864224 -1.180036 1.081448 8 6 0 -0.620987 -1.497171 -0.601599 9 1 0 -0.035082 -1.098646 -1.440248 10 1 0 -0.639678 -2.592261 -0.528828 11 6 0 1.798563 -0.669382 0.351114 12 1 0 2.183680 -1.263999 -0.488013 13 1 0 1.411163 -1.261502 1.190974 14 6 0 1.802369 0.658807 0.351764 15 1 0 1.418367 1.252309 1.192210 16 1 0 2.190893 1.252037 -0.486774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104881 0.000000 3 C 1.336847 2.116332 0.000000 4 H 2.131388 2.467164 1.097664 0.000000 5 H 2.144231 3.116300 1.097925 1.851246 0.000000 6 C 1.448357 2.157853 2.475640 3.472293 2.789082 7 H 2.157852 2.372042 3.404315 4.288698 3.862824 8 C 2.475641 3.404316 2.997629 4.093462 2.790987 9 H 2.789088 3.862831 2.790994 3.849973 2.196465 10 H 3.472292 4.288698 4.093461 5.187953 3.849966 11 C 3.375169 4.166384 3.380176 4.159619 3.109731 12 H 4.059812 4.981818 3.932970 4.772614 3.373100 13 H 3.466487 4.087938 3.864637 4.688158 3.816253 14 C 3.076866 3.768980 2.728627 3.226905 2.599315 15 H 2.893751 3.277597 2.720713 2.989868 3.008091 16 H 3.582757 4.341044 2.815755 3.118786 2.420285 6 7 8 9 10 6 C 0.000000 7 H 1.104881 0.000000 8 C 1.336846 2.116331 0.000000 9 H 2.144232 3.116301 1.097925 0.000000 10 H 2.131385 2.467160 1.097665 1.851245 0.000000 11 C 3.077235 3.769637 2.728941 2.599134 3.227504 12 H 3.583486 4.342324 2.816634 2.420123 3.120464 13 H 2.893924 3.278230 2.720016 3.006905 2.989078 14 C 3.375219 4.166255 3.380798 3.110655 4.160346 15 H 3.466105 4.087049 3.864758 3.816980 4.688095 16 H 4.060014 4.981794 3.934209 3.374876 4.774152 11 12 13 14 15 11 C 0.000000 12 H 1.098189 0.000000 13 H 1.098204 1.848185 0.000000 14 C 1.328194 2.132559 2.131877 0.000000 15 H 2.131874 3.121003 2.513821 1.098204 0.000000 16 H 2.132564 2.516047 3.121010 1.098190 1.848184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0577557 2.9522778 2.0117409 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4266034088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000145 0.000000 0.000012 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816663452677E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.31D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.76D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001514177 0.000004152 -0.000303478 2 1 -0.000177964 -0.000009621 -0.000064204 3 6 -0.001567658 0.000195758 -0.000200423 4 1 -0.000208470 0.000000212 -0.000054346 5 1 -0.000050361 0.000036676 0.000064173 6 6 -0.001514607 0.000005273 -0.000303748 7 1 -0.000178071 0.000010727 -0.000064368 8 6 -0.001567885 -0.000185876 -0.000199720 9 1 -0.000050390 -0.000036340 0.000064445 10 1 -0.000208449 0.000001110 -0.000054355 11 6 0.003024547 -0.000009175 0.000490051 12 1 0.000296370 0.000001176 0.000060255 13 1 0.000199663 0.000003567 0.000007737 14 6 0.003022187 -0.000009798 0.000490061 15 1 0.000199306 -0.000004938 0.000007724 16 1 0.000295960 -0.000002904 0.000060196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024547 RMS 0.000777885 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 = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004918465 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 4.48792 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282821 0.728216 0.263665 2 1 0 -1.871615 1.191525 1.075797 3 6 0 -0.621520 1.501481 -0.603162 4 1 0 -0.638729 2.596804 -0.533522 5 1 0 -0.030264 1.099468 -1.436357 6 6 0 -1.287387 -0.720293 0.264025 7 1 0 -1.879070 -1.179476 1.076403 8 6 0 -0.631006 -1.498144 -0.602435 9 1 0 -0.037239 -1.100288 -1.435839 10 1 0 -0.655127 -2.593304 -0.532250 11 6 0 1.818448 -0.669328 0.354065 12 1 0 2.206592 -1.263931 -0.483674 13 1 0 1.426058 -1.261576 1.191520 14 6 0 1.822238 0.658629 0.354715 15 1 0 1.433237 1.252280 1.192758 16 1 0 2.213772 1.251834 -0.482437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104941 0.000000 3 C 1.336655 2.116061 0.000000 4 H 2.131194 2.466724 1.097670 0.000000 5 H 2.144015 3.116082 1.097912 1.851312 0.000000 6 C 1.448516 2.157625 2.476221 3.472747 2.789836 7 H 2.157624 2.371013 3.404393 4.288426 3.863370 8 C 2.476221 3.404394 2.999640 4.095536 2.793547 9 H 2.789841 3.863375 2.793553 3.852851 2.199767 10 H 3.472747 4.288425 4.095536 5.190134 3.852846 11 C 3.402818 4.195264 3.403254 4.182482 3.122817 12 H 4.086950 5.009290 3.957271 4.796208 3.390691 13 H 3.486862 4.111660 3.879167 4.703851 3.821144 14 C 3.107173 3.801117 2.756788 3.256048 2.614200 15 H 2.918018 3.307480 2.740339 3.013443 3.012878 16 H 3.613448 4.372885 2.848821 3.154096 2.443129 6 7 8 9 10 6 C 0.000000 7 H 1.104941 0.000000 8 C 1.336654 2.116060 0.000000 9 H 2.144017 3.116083 1.097913 0.000000 10 H 2.131191 2.466721 1.097671 1.851312 0.000000 11 C 3.107558 3.801797 2.757109 2.614012 3.256656 12 H 3.614206 4.374198 2.849723 2.442984 3.155792 13 H 2.918222 3.308151 2.739662 3.011689 3.012675 14 C 3.402854 4.195133 3.403852 3.123704 4.183193 15 H 3.486458 4.110761 3.879259 3.821832 4.703768 16 H 4.087127 5.009252 3.958477 3.392419 4.797723 11 12 13 14 15 11 C 0.000000 12 H 1.098187 0.000000 13 H 1.098207 1.848112 0.000000 14 C 1.327962 2.132337 2.131757 0.000000 15 H 2.131753 3.120868 2.513866 1.098207 0.000000 16 H 2.132342 2.515775 3.120874 1.098187 1.848111 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0572737 2.8997669 1.9859744 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1436419717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000216 -0.000001 0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812689023598E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 45 RMS=8.28D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001487972 0.000003728 -0.000305799 2 1 -0.000176647 -0.000007965 -0.000070349 3 6 -0.001309079 0.000129603 -0.000085621 4 1 -0.000166992 -0.000000423 -0.000036781 5 1 -0.000037802 0.000027893 0.000071557 6 6 -0.001488435 0.000005486 -0.000306096 7 1 -0.000176757 0.000009065 -0.000070523 8 6 -0.001309025 -0.000121351 -0.000084990 9 1 -0.000037801 -0.000027646 0.000071822 10 1 -0.000166978 0.000001487 -0.000036792 11 6 0.002727905 -0.000011172 0.000374308 12 1 0.000272789 0.000001649 0.000053115 13 1 0.000179399 0.000003679 -0.000000676 14 6 0.002725876 -0.000005891 0.000374429 15 1 0.000179076 -0.000004918 -0.000000681 16 1 0.000272442 -0.000003225 0.000053078 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727905 RMS 0.000701288 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 = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005071710 at pt 17 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 4.73724 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293923 0.728314 0.261256 2 1 0 -1.887928 1.191178 1.069907 3 6 0 -0.630805 1.502259 -0.603325 4 1 0 -0.652526 2.597650 -0.535948 5 1 0 -0.031570 1.100712 -1.431023 6 6 0 -1.298493 -0.720323 0.261614 7 1 0 -1.895398 -1.179028 1.070500 8 6 0 -0.640289 -1.498865 -0.602593 9 1 0 -0.038532 -1.101521 -1.430490 10 1 0 -0.668928 -2.594063 -0.534676 11 6 0 1.838280 -0.669289 0.356539 12 1 0 2.230036 -1.263864 -0.479538 13 1 0 1.440774 -1.261646 1.191509 14 6 0 1.842055 0.658466 0.357190 15 1 0 1.447929 1.252249 1.192749 16 1 0 2.237186 1.251630 -0.478301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104989 0.000000 3 C 1.336494 2.115854 0.000000 4 H 2.131042 2.466406 1.097676 0.000000 5 H 2.143834 3.115911 1.097910 1.851369 0.000000 6 C 1.448645 2.157453 2.476651 3.473086 2.790391 7 H 2.157453 2.370217 3.404437 4.288205 3.863766 8 C 2.476651 3.404437 3.001139 4.097075 2.795467 9 H 2.790396 3.863770 2.795471 3.855004 2.202244 10 H 3.473085 4.288204 4.097075 5.191739 3.855001 11 C 3.431191 4.225501 3.425396 4.203990 3.134425 12 H 4.115318 5.038417 3.981353 4.819091 3.407552 13 H 3.507689 4.136591 3.892562 4.718070 3.824423 14 C 3.138222 3.834647 2.783812 3.283453 2.627501 15 H 2.942778 3.338677 2.758536 3.034866 3.015968 16 H 3.645481 4.406492 2.881634 3.188342 2.465301 6 7 8 9 10 6 C 0.000000 7 H 1.104990 0.000000 8 C 1.336493 2.115853 0.000000 9 H 2.143835 3.115912 1.097910 0.000000 10 H 2.131040 2.466403 1.097676 1.851369 0.000000 11 C 3.138624 3.835351 2.784140 2.627303 3.284070 12 H 3.646267 4.407836 2.882557 2.465171 3.190058 13 H 2.943012 3.339387 2.757879 3.014774 3.034121 14 C 3.431215 4.225369 3.425973 3.135276 4.204689 15 H 3.507262 4.135684 3.892626 3.825073 4.717966 16 H 4.115471 5.038366 3.982529 3.409234 4.820585 11 12 13 14 15 11 C 0.000000 12 H 1.098188 0.000000 13 H 1.098214 1.848063 0.000000 14 C 1.327760 2.132134 2.131653 0.000000 15 H 2.131649 3.120747 2.513906 1.098214 0.000000 16 H 2.132138 2.515505 3.120753 1.098189 1.848063 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0585839 2.8487119 1.9606070 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8687683202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000272 -0.000001 0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809078165472E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.46D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=8.25D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.54D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001451102 0.000005620 -0.000308567 2 1 -0.000173860 -0.000007361 -0.000076284 3 6 -0.001108690 0.000086644 0.000005053 4 1 -0.000136839 -0.000000758 -0.000023677 5 1 -0.000027468 0.000022748 0.000079259 6 6 -0.001451580 0.000003322 -0.000308877 7 1 -0.000173961 0.000008444 -0.000076467 8 6 -0.001108462 -0.000079648 0.000005636 9 1 -0.000027457 -0.000022569 0.000079521 10 1 -0.000136829 0.000001633 -0.000023688 11 6 0.002484382 -0.000012780 0.000283984 12 1 0.000253445 0.000002217 0.000048274 13 1 0.000161451 0.000003983 -0.000008309 14 6 0.002482656 -0.000002722 0.000284192 15 1 0.000161164 -0.000005102 -0.000008306 16 1 0.000253151 -0.000003673 0.000048255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484382 RMS 0.000640374 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 = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005722076 at pt 17 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.98658 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305672 0.728404 0.258634 2 1 0 -1.905546 1.190913 1.063200 3 6 0 -0.639415 1.502866 -0.602857 4 1 0 -0.664971 2.598300 -0.537488 5 1 0 -0.031979 1.101684 -1.424740 6 6 0 -1.310246 -0.720339 0.258989 7 1 0 -1.913031 -1.178656 1.063780 8 6 0 -0.648898 -1.499417 -0.602120 9 1 0 -0.038927 -1.102486 -1.424190 10 1 0 -0.681378 -2.594636 -0.536216 11 6 0 1.857993 -0.669261 0.358571 12 1 0 2.253965 -1.263803 -0.475548 13 1 0 1.455132 -1.261714 1.190914 14 6 0 1.861754 0.658315 0.359223 15 1 0 1.462264 1.252217 1.192158 16 1 0 2.261086 1.251430 -0.474309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105030 0.000000 3 C 1.336359 2.115691 0.000000 4 H 2.130920 2.466165 1.097681 0.000000 5 H 2.143683 3.115776 1.097915 1.851419 0.000000 6 C 1.448750 2.157319 2.476981 3.473345 2.790820 7 H 2.157318 2.369581 3.404458 4.288019 3.864070 8 C 2.476981 3.404458 3.002297 4.098258 2.796965 9 H 2.790824 3.864073 2.796968 3.856681 2.204181 10 H 3.473344 4.288018 4.098258 5.192962 3.856679 11 C 3.460091 4.256874 3.446669 4.224361 3.144589 12 H 4.144746 5.069014 4.005285 4.841473 3.423745 13 H 3.528704 4.162433 3.904823 4.730953 3.826068 14 C 3.169798 3.869340 2.809753 3.309376 2.639190 15 H 2.967713 3.370836 2.775241 3.054300 3.017214 16 H 3.678658 4.441669 2.914216 3.221779 2.486743 6 7 8 9 10 6 C 0.000000 7 H 1.105030 0.000000 8 C 1.336358 2.115690 0.000000 9 H 2.143684 3.115777 1.097915 0.000000 10 H 2.130919 2.466163 1.097681 1.851420 0.000000 11 C 3.170215 3.870068 2.810086 2.638982 3.310002 12 H 3.679470 4.443044 2.915158 2.486624 3.223513 13 H 2.967977 3.371585 2.774602 3.016013 3.053577 14 C 3.460104 4.256744 3.447225 3.145405 4.225047 15 H 3.528257 4.161519 3.904860 3.826680 4.730831 16 H 4.144878 5.068954 4.006432 3.425384 4.842949 11 12 13 14 15 11 C 0.000000 12 H 1.098192 0.000000 13 H 1.098223 1.848035 0.000000 14 C 1.327582 2.131950 2.131564 0.000000 15 H 2.131560 3.120639 2.513941 1.098222 0.000000 16 H 2.131954 2.515243 3.120644 1.098193 1.848034 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0613860 2.7992599 1.9356857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6021155456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000315 -0.000001 0.000047 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805756407978E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=8.22D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408069 0.000008927 -0.000311367 2 1 -0.000169801 -0.000007426 -0.000081847 3 6 -0.000952090 0.000058165 0.000077032 4 1 -0.000114513 -0.000000961 -0.000013753 5 1 -0.000019445 0.000019904 0.000086656 6 6 -0.001408548 -0.000000289 -0.000311679 7 1 -0.000169885 0.000008483 -0.000082038 8 6 -0.000951748 -0.000052133 0.000077580 9 1 -0.000019437 -0.000019782 0.000086915 10 1 -0.000114503 0.000001696 -0.000013765 11 6 0.002281953 -0.000014269 0.000213043 12 1 0.000237556 0.000002924 0.000045395 13 1 0.000145487 0.000004500 -0.000015445 14 6 0.002280502 0.000000058 0.000213317 15 1 0.000145234 -0.000005512 -0.000015434 16 1 0.000237307 -0.000004284 0.000045389 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281953 RMS 0.000590981 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 = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006728437 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 5.23594 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317937 0.728485 0.255815 2 1 0 -1.924288 1.190704 1.055729 3 6 0 -0.647418 1.503360 -0.601809 4 1 0 -0.676304 2.598822 -0.538246 5 1 0 -0.031516 1.102484 -1.417532 6 6 0 -1.322515 -0.720345 0.256168 7 1 0 -1.931789 -1.178332 1.056295 8 6 0 -0.656898 -1.499861 -0.601067 9 1 0 -0.038448 -1.103286 -1.416966 10 1 0 -0.692715 -2.595088 -0.536973 11 6 0 1.877545 -0.669244 0.360197 12 1 0 2.278365 -1.263750 -0.471636 13 1 0 1.468981 -1.261777 1.189713 14 6 0 1.881294 0.658177 0.360852 15 1 0 1.476091 1.252184 1.190962 16 1 0 2.285462 1.251235 -0.470394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105066 0.000000 3 C 1.336243 2.115557 0.000000 4 H 2.130818 2.465972 1.097685 0.000000 5 H 2.143558 3.115668 1.097925 1.851466 0.000000 6 C 1.448837 2.157206 2.477245 3.473551 2.791174 7 H 2.157205 2.369048 3.404466 4.287855 3.864321 8 C 2.477245 3.404466 3.003235 4.099210 2.798198 9 H 2.791177 3.864324 2.798200 3.858058 2.205780 10 H 3.473550 4.287854 4.099211 5.193936 3.858057 11 C 3.489362 4.289185 3.467146 4.243772 3.153388 12 H 4.175114 5.100929 4.029150 4.863535 3.439380 13 H 3.549679 4.188900 3.915952 4.742607 3.826088 14 C 3.201726 3.904983 2.834684 3.334035 2.649320 15 H 2.992550 3.403623 2.790414 3.071873 3.016543 16 H 3.712833 4.478248 2.946629 3.254635 2.507505 6 7 8 9 10 6 C 0.000000 7 H 1.105066 0.000000 8 C 1.336242 2.115557 0.000000 9 H 2.143559 3.115669 1.097926 0.000000 10 H 2.130817 2.465970 1.097686 1.851466 0.000000 11 C 3.202159 3.905733 2.835023 2.649099 3.334670 12 H 3.713668 4.479651 2.947587 2.507393 3.256385 13 H 2.992843 3.404409 2.789792 3.015334 3.071171 14 C 3.489366 4.289057 3.467684 3.154171 4.244448 15 H 3.549213 4.187982 3.915963 3.826664 4.742466 16 H 4.175227 5.100861 4.030271 3.440977 4.864994 11 12 13 14 15 11 C 0.000000 12 H 1.098199 0.000000 13 H 1.098234 1.848023 0.000000 14 C 1.327426 2.131784 2.131487 0.000000 15 H 2.131484 3.120545 2.513971 1.098233 0.000000 16 H 2.131788 2.514996 3.120550 1.098199 1.848022 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0654443 2.7514701 1.9112408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3436179239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000349 -0.000001 0.000056 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802669677519E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.43D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.20D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001361945 0.000012998 -0.000313779 2 1 -0.000164763 -0.000007876 -0.000086945 3 6 -0.000827989 0.000038283 0.000134612 4 1 -0.000097566 -0.000001121 -0.000006141 5 1 -0.000013498 0.000018416 0.000093453 6 6 -0.001362411 -0.000004681 -0.000314088 7 1 -0.000164823 0.000008901 -0.000087139 8 6 -0.000827564 -0.000033011 0.000135134 9 1 -0.000013501 -0.000018332 0.000093709 10 1 -0.000097552 0.000001751 -0.000006151 11 6 0.002111033 -0.000015850 0.000156649 12 1 0.000224402 0.000003817 0.000044220 13 1 0.000131186 0.000005256 -0.000022374 14 6 0.002109838 0.000002720 0.000156973 15 1 0.000130964 -0.000006169 -0.000022357 16 1 0.000224190 -0.000005101 0.000044224 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111033 RMS 0.000550044 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 = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008057267 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 5.48530 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330612 0.728560 0.252816 2 1 0 -1.943984 1.190532 1.047548 3 6 0 -0.654878 1.503780 -0.600232 4 1 0 -0.686712 2.599260 -0.538313 5 1 0 -0.030237 1.103176 -1.409438 6 6 0 -1.335195 -0.720342 0.253166 7 1 0 -1.951501 -1.178041 1.048100 8 6 0 -0.664354 -1.500234 -0.599485 9 1 0 -0.037153 -1.103982 -1.408855 10 1 0 -0.703125 -2.595461 -0.537040 11 6 0 1.896909 -0.669236 0.361454 12 1 0 2.303254 -1.263707 -0.467729 13 1 0 1.482186 -1.261835 1.187879 14 6 0 1.900646 0.658048 0.362112 15 1 0 1.489277 1.252150 1.189134 16 1 0 2.310329 1.251048 -0.466483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105098 0.000000 3 C 1.336142 2.115443 0.000000 4 H 2.130730 2.465806 1.097690 0.000000 5 H 2.143455 3.115579 1.097940 1.851509 0.000000 6 C 1.448910 2.157106 2.477467 3.473720 2.791484 7 H 2.157106 2.368585 3.404467 4.287703 3.864544 8 C 2.477467 3.404467 3.004030 4.100012 2.799263 9 H 2.791487 3.864546 2.799264 3.859245 2.207169 10 H 3.473719 4.287702 4.100012 5.194747 3.859245 11 C 3.518881 4.322258 3.486898 4.262363 3.160916 12 H 4.206340 5.134042 4.053035 4.885427 3.454582 13 H 3.570413 4.215737 3.925941 4.753095 3.824494 14 C 3.233875 3.941388 2.858684 3.357602 2.657976 15 H 3.017054 3.436732 2.804024 3.087670 3.013916 16 H 3.747911 4.516096 2.978962 3.287109 2.527702 6 7 8 9 10 6 C 0.000000 7 H 1.105098 0.000000 8 C 1.336141 2.115442 0.000000 9 H 2.143456 3.115581 1.097941 0.000000 10 H 2.130729 2.465804 1.097690 1.851510 0.000000 11 C 3.234320 3.942160 2.859026 2.657742 3.358245 12 H 3.748766 4.517524 2.979934 2.527595 3.288873 13 H 3.017372 3.437553 2.803416 3.012696 3.086987 14 C 3.518877 4.322134 3.487417 3.161667 4.263029 15 H 3.569930 4.214816 3.925927 3.825035 4.752937 16 H 4.206437 5.133968 4.054131 3.456140 4.886871 11 12 13 14 15 11 C 0.000000 12 H 1.098207 0.000000 13 H 1.098247 1.848024 0.000000 14 C 1.327289 2.131636 2.131420 0.000000 15 H 2.131417 3.120463 2.513995 1.098247 0.000000 16 H 2.131639 2.514766 3.120467 1.098207 1.848024 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705885 2.7053453 1.8872915 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0931344571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000375 -0.000001 0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799778533145E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.21D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001314628 0.000017413 -0.000315569 2 1 -0.000159020 -0.000008526 -0.000091548 3 6 -0.000727921 0.000023390 0.000181187 4 1 -0.000084341 -0.000001287 -0.000000225 5 1 -0.000009280 0.000017678 0.000099568 6 6 -0.001315070 -0.000009423 -0.000315870 7 1 -0.000159056 0.000009515 -0.000091744 8 6 -0.000727424 -0.000018720 0.000181689 9 1 -0.000009294 -0.000017618 0.000099819 10 1 -0.000084321 0.000001834 -0.000000235 11 6 0.001964215 -0.000017700 0.000111069 12 1 0.000213366 0.000004947 0.000044590 13 1 0.000118261 0.000006287 -0.000029392 14 6 0.001963259 0.000005493 0.000111428 15 1 0.000118068 -0.000007109 -0.000029369 16 1 0.000213186 -0.000006173 0.000044602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964215 RMS 0.000515348 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 = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009675413 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 5.73468 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343612 0.728630 0.249654 2 1 0 -1.964486 1.190387 1.038706 3 6 0 -0.661849 1.504151 -0.598171 4 1 0 -0.696336 2.599639 -0.537769 5 1 0 -0.028208 1.103797 -1.400498 6 6 0 -1.348198 -0.720333 0.250001 7 1 0 -1.972019 -1.177771 1.039244 8 6 0 -0.671321 -1.500560 -0.597418 9 1 0 -0.035107 -1.104612 -1.399898 10 1 0 -0.712750 -2.595779 -0.536496 11 6 0 1.916066 -0.669234 0.362374 12 1 0 2.328671 -1.263676 -0.463747 13 1 0 1.494623 -1.261887 1.185375 14 6 0 1.919795 0.657928 0.363035 15 1 0 1.501698 1.252115 1.186635 16 1 0 2.335727 1.250869 -0.462496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105127 0.000000 3 C 1.336053 2.115342 0.000000 4 H 2.130651 2.465658 1.097694 0.000000 5 H 2.143371 3.115507 1.097959 1.851551 0.000000 6 C 1.448970 2.157015 2.477659 3.473862 2.791769 7 H 2.157015 2.368170 3.404464 4.287559 3.864751 8 C 2.477659 3.404464 3.004726 4.100709 2.800216 9 H 2.791770 3.864752 2.800217 3.860306 2.208419 10 H 3.473862 4.287558 4.100710 5.195444 3.860306 11 C 3.548554 4.355950 3.505980 4.280238 3.167264 12 H 4.238383 5.168267 4.077027 4.907275 3.469482 13 H 3.590726 4.242711 3.934764 4.762448 3.821284 14 C 3.266141 3.978401 2.881821 3.380211 2.665250 15 H 3.041013 3.469887 2.816024 3.101732 3.009297 16 H 3.783838 4.555117 3.011316 3.319375 2.547482 6 7 8 9 10 6 C 0.000000 7 H 1.105128 0.000000 8 C 1.336053 2.115342 0.000000 9 H 2.143372 3.115509 1.097960 0.000000 10 H 2.130650 2.465656 1.097694 1.851552 0.000000 11 C 3.266598 3.979192 2.882166 2.665002 3.380860 12 H 3.784710 4.556567 3.012298 2.547377 3.321150 13 H 3.041355 3.470740 2.815428 3.008064 3.101065 14 C 3.548543 4.355831 3.506483 3.167984 4.280894 15 H 3.590228 4.241789 3.934727 3.821791 4.762273 16 H 4.238466 5.168190 4.078101 3.471004 4.908706 11 12 13 14 15 11 C 0.000000 12 H 1.098216 0.000000 13 H 1.098263 1.848038 0.000000 14 C 1.327168 2.131504 2.131362 0.000000 15 H 2.131359 3.120393 2.514012 1.098263 0.000000 16 H 2.131507 2.514555 3.120397 1.098217 1.848037 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0767036 2.6608577 1.8638499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8505255125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000395 -0.000001 0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797053834828E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.17D-08 Max=4.94D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001267210 0.000021934 -0.000316683 2 1 -0.000152794 -0.000009272 -0.000095686 3 6 -0.000645679 0.000011404 0.000219428 4 1 -0.000073737 -0.000001477 0.000004436 5 1 -0.000006442 0.000017342 0.000105037 6 6 -0.001267620 -0.000014265 -0.000316971 7 1 -0.000152803 0.000010219 -0.000095880 8 6 -0.000645117 -0.000007222 0.000219913 9 1 -0.000006472 -0.000017296 0.000105281 10 1 -0.000073707 0.000001958 0.000004428 11 6 0.001835888 -0.000019993 0.000073488 12 1 0.000203936 0.000006386 0.000046447 13 1 0.000106492 0.000007652 -0.000036802 14 6 0.001835158 0.000008587 0.000073871 15 1 0.000106324 -0.000008387 -0.000036776 16 1 0.000203783 -0.000007567 0.000046467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835888 RMS 0.000485315 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 = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011577026 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 5.98406 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356869 0.728696 0.246341 2 1 0 -1.985667 1.190262 1.029243 3 6 0 -0.668378 1.504483 -0.595659 4 1 0 -0.705279 2.599974 -0.536680 5 1 0 -0.025493 1.104365 -1.390749 6 6 0 -1.361458 -0.720318 0.246685 7 1 0 -1.993215 -1.177519 1.029767 8 6 0 -0.677846 -1.500851 -0.594902 9 1 0 -0.032377 -1.105193 -1.390132 10 1 0 -0.721694 -2.596058 -0.535406 11 6 0 1.935005 -0.669240 0.362980 12 1 0 2.354674 -1.263657 -0.459608 13 1 0 1.506168 -1.261932 1.182149 14 6 0 1.938725 0.657815 0.363644 15 1 0 1.513228 1.252079 1.183416 16 1 0 2.361715 1.250698 -0.458350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105154 0.000000 3 C 1.335975 2.115252 0.000000 4 H 2.130580 2.465521 1.097698 0.000000 5 H 2.143304 3.115449 1.097981 1.851591 0.000000 6 C 1.449021 2.156931 2.477830 3.473985 2.792035 7 H 2.156930 2.367793 3.404458 4.287422 3.864948 8 C 2.477830 3.404458 3.005349 4.101330 2.801086 9 H 2.792037 3.864949 2.801087 3.861274 2.209568 10 H 3.473984 4.287421 4.101330 5.196058 3.861274 11 C 3.578304 4.390139 3.524438 4.297470 3.172505 12 H 4.271228 5.203552 4.101214 4.929189 3.484214 13 H 3.610445 4.269608 3.942373 4.770659 3.816431 14 C 3.298443 4.015891 2.904152 3.401959 2.671227 15 H 3.064228 3.502836 2.826345 3.114053 3.002633 16 H 3.820594 4.595249 3.043801 3.351587 2.567010 6 7 8 9 10 6 C 0.000000 7 H 1.105155 0.000000 8 C 1.335974 2.115252 0.000000 9 H 2.143305 3.115450 1.097982 0.000000 10 H 2.130579 2.465520 1.097698 1.851592 0.000000 11 C 3.298909 4.016698 2.904497 2.670963 3.402613 12 H 3.821480 4.596716 3.044789 2.566904 3.353368 13 H 3.064591 3.503716 2.825758 3.001386 3.113399 14 C 3.578287 4.390026 3.524925 3.173196 4.298117 15 H 3.609936 4.268688 3.942314 3.816906 4.770470 16 H 4.271299 5.203474 4.102267 3.485701 4.930606 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098282 1.848062 0.000000 14 C 1.327060 2.131387 2.131311 0.000000 15 H 2.131309 3.120334 2.514021 1.098282 0.000000 16 H 2.131390 2.514365 3.120338 1.098228 1.848061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0837162 2.6179675 1.8409246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6156966994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000410 -0.000001 0.000077 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794473602409E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001220283 0.000026437 -0.000317188 2 1 -0.000146243 -0.000010056 -0.000099415 3 6 -0.000576784 0.000001182 0.000251417 4 1 -0.000065012 -0.000001694 0.000008176 5 1 -0.000004692 0.000017225 0.000109945 6 6 -0.001220653 -0.000019083 -0.000317459 7 1 -0.000146226 0.000010957 -0.000099604 8 6 -0.000576158 0.000002599 0.000251885 9 1 -0.000004735 -0.000017185 0.000110179 10 1 -0.000064972 0.000002120 0.000008171 11 6 0.001721864 -0.000022923 0.000041813 12 1 0.000195686 0.000008222 0.000049837 13 1 0.000095728 0.000009432 -0.000044928 14 6 0.001721347 0.000012221 0.000042208 15 1 0.000095580 -0.000010086 -0.000044898 16 1 0.000195553 -0.000009368 0.000049862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721864 RMS 0.000458833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013797034 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 6.23344 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370325 0.728759 0.242889 2 1 0 -2.007421 1.190155 1.019192 3 6 0 -0.674501 1.504785 -0.592726 4 1 0 -0.713621 2.600274 -0.535095 5 1 0 -0.022150 1.104890 -1.380216 6 6 0 -1.374918 -0.720299 0.243231 7 1 0 -2.014982 -1.177280 1.019702 8 6 0 -0.683963 -1.501113 -0.591964 9 1 0 -0.029019 -1.105733 -1.379583 10 1 0 -0.730034 -2.596306 -0.533820 11 6 0 1.953711 -0.669250 0.363289 12 1 0 2.381336 -1.263650 -0.455221 13 1 0 1.516690 -1.261970 1.178133 14 6 0 1.957425 0.657710 0.363958 15 1 0 1.523739 1.252042 1.179408 16 1 0 2.388365 1.250534 -0.453956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105180 0.000000 3 C 1.335905 2.115171 0.000000 4 H 2.130514 2.465393 1.097702 0.000000 5 H 2.143251 3.115402 1.098006 1.851631 0.000000 6 C 1.449065 2.156851 2.477984 3.474091 2.792288 7 H 2.156851 2.367447 3.404451 4.287290 3.865138 8 C 2.477984 3.404451 3.005913 4.101889 2.801890 9 H 2.792290 3.865139 2.801891 3.862167 2.210634 10 H 3.474091 4.287289 4.101889 5.196606 3.862167 11 C 3.608066 4.424722 3.542300 4.314110 3.176698 12 H 4.304882 5.239870 4.125685 4.951267 3.498905 13 H 3.629399 4.296223 3.948694 4.777694 3.809882 14 C 3.330710 4.053744 2.925716 3.422914 2.675973 15 H 3.086503 3.535335 2.834889 3.124585 2.993844 16 H 3.858185 4.636458 3.076531 3.383888 2.586455 6 7 8 9 10 6 C 0.000000 7 H 1.105180 0.000000 8 C 1.335904 2.115171 0.000000 9 H 2.143252 3.115403 1.098007 0.000000 10 H 2.130513 2.465392 1.097702 1.851632 0.000000 11 C 3.331184 4.054565 2.926060 2.675693 3.423570 12 H 3.859081 4.637938 3.077522 2.586347 3.385671 13 H 3.086882 3.536238 2.834308 2.992580 3.123940 14 C 3.608045 4.424614 3.542772 3.177361 4.314749 15 H 3.628879 4.295307 3.948616 3.810327 4.777491 16 H 4.304944 5.239792 4.126718 3.500360 4.952672 11 12 13 14 15 11 C 0.000000 12 H 1.098241 0.000000 13 H 1.098305 1.848096 0.000000 14 C 1.326966 2.131286 2.131267 0.000000 15 H 2.131265 3.120287 2.514022 1.098305 0.000000 16 H 2.131288 2.514194 3.120290 1.098241 1.848096 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915835 2.5766343 1.8185227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3886250579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000422 -0.000001 0.000082 Rot= 1.000000 0.000001 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792020769070E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.14D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.96D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001174157 0.000030873 -0.000317205 2 1 -0.000139478 -0.000010854 -0.000102804 3 6 -0.000518013 -0.000007899 0.000278758 4 1 -0.000057668 -0.000001933 0.000011242 5 1 -0.000003795 0.000017234 0.000114389 6 6 -0.001174483 -0.000023826 -0.000317457 7 1 -0.000139434 0.000011707 -0.000102984 8 6 -0.000517323 0.000011343 0.000279210 9 1 -0.000003852 -0.000017193 0.000114609 10 1 -0.000057617 0.000002312 0.000011240 11 6 0.001619045 -0.000026714 0.000014495 12 1 0.000188241 0.000010573 0.000054906 13 1 0.000085904 0.000011743 -0.000054130 14 6 0.001618737 0.000016643 0.000014893 15 1 0.000085771 -0.000012318 -0.000054098 16 1 0.000188123 -0.000011693 0.000054936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619045 RMS 0.000435122 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 = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016418247 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 6.48283 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383935 0.728819 0.239308 2 1 0 -2.029657 1.190062 1.008577 3 6 0 -0.680243 1.505060 -0.589391 4 1 0 -0.721417 2.600545 -0.533052 5 1 0 -0.018228 1.105376 -1.368921 6 6 0 -1.388529 -0.720276 0.239647 7 1 0 -2.037229 -1.177054 1.009074 8 6 0 -0.689699 -1.501351 -0.588623 9 1 0 -0.025083 -1.106238 -1.368271 10 1 0 -0.737826 -2.596527 -0.531777 11 6 0 1.972168 -0.669266 0.363315 12 1 0 2.408741 -1.263656 -0.450485 13 1 0 1.526046 -1.261999 1.173238 14 6 0 1.975879 0.657611 0.363988 15 1 0 1.533088 1.252005 1.174520 16 1 0 2.415762 1.250378 -0.449213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105204 0.000000 3 C 1.335842 2.115098 0.000000 4 H 2.130453 2.465274 1.097706 0.000000 5 H 2.143210 3.115367 1.098034 1.851670 0.000000 6 C 1.449102 2.156777 2.478122 3.474184 2.792529 7 H 2.156777 2.367128 3.404443 4.287164 3.865322 8 C 2.478122 3.404443 3.006425 4.102395 2.802635 9 H 2.792531 3.865322 2.802636 3.862993 2.211625 10 H 3.474184 4.287163 4.102395 5.197098 3.862993 11 C 3.637781 4.459604 3.559583 4.330190 3.179886 12 H 4.339374 5.277212 4.150531 4.973606 3.513690 13 H 3.647406 4.322353 3.953630 4.783489 3.801555 14 C 3.362880 4.091860 2.946538 3.443121 2.679539 15 H 3.107631 3.567145 2.841523 3.133234 2.982813 16 H 3.896638 4.678733 3.109624 3.416412 2.605993 6 7 8 9 10 6 C 0.000000 7 H 1.105204 0.000000 8 C 1.335841 2.115098 0.000000 9 H 2.143211 3.115368 1.098035 0.000000 10 H 2.130452 2.465273 1.097706 1.851671 0.000000 11 C 3.363359 4.092691 2.946878 2.679244 3.443776 12 H 3.897538 4.680220 3.110613 2.605879 3.418192 13 H 3.108022 3.568066 2.840946 2.981532 3.132596 14 C 3.637756 4.459503 3.560041 3.180524 4.330819 15 H 3.646879 4.321442 3.953533 3.801973 4.783273 16 H 4.339428 5.277135 4.151547 3.515115 4.974999 11 12 13 14 15 11 C 0.000000 12 H 1.098256 0.000000 13 H 1.098332 1.848142 0.000000 14 C 1.326882 2.131198 2.131229 0.000000 15 H 2.131227 3.120251 2.514014 1.098331 0.000000 16 H 2.131200 2.514045 3.120254 1.098256 1.848142 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002851 2.5368245 1.7966520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1693738577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000431 -0.000001 0.000085 Rot= 1.000000 0.000001 0.000208 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789681577329E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001128999 0.000035231 -0.000316864 2 1 -0.000132573 -0.000011655 -0.000105913 3 6 -0.000467062 -0.000016183 0.000302667 4 1 -0.000051362 -0.000002184 0.000013818 5 1 -0.000003575 0.000017320 0.000118449 6 6 -0.001129272 -0.000028482 -0.000317089 7 1 -0.000132507 0.000012458 -0.000106082 8 6 -0.000466314 0.000019340 0.000303100 9 1 -0.000003641 -0.000017270 0.000118653 10 1 -0.000051299 0.000002525 0.000013819 11 6 0.001525179 -0.000031650 -0.000009598 12 1 0.000181240 0.000013592 0.000061904 13 1 0.000077053 0.000014739 -0.000064814 14 6 0.001525072 0.000022152 -0.000009205 15 1 0.000076928 -0.000015236 -0.000064781 16 1 0.000181130 -0.000014694 0.000061937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525179 RMS 0.000413648 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 = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019578699 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 6.73222 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397653 0.728877 0.235607 2 1 0 -2.052291 1.189982 0.997418 3 6 0 -0.685625 1.505311 -0.585666 4 1 0 -0.728707 2.600790 -0.530578 5 1 0 -0.013771 1.105826 -1.356878 6 6 0 -1.402248 -0.720250 0.235944 7 1 0 -2.059871 -1.176840 0.997903 8 6 0 -0.695075 -1.501566 -0.584893 9 1 0 -0.020612 -1.106709 -1.356213 10 1 0 -0.745111 -2.596725 -0.529301 11 6 0 1.990359 -0.669285 0.363063 12 1 0 2.436986 -1.263676 -0.445287 13 1 0 1.534083 -1.262019 1.167353 14 6 0 1.994067 0.657517 0.363740 15 1 0 1.541120 1.251968 1.168644 16 1 0 2.444003 1.250229 -0.444007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105226 0.000000 3 C 1.335785 2.115033 0.000000 4 H 2.130396 2.465162 1.097709 0.000000 5 H 2.143182 3.115342 1.098064 1.851708 0.000000 6 C 1.449135 2.156707 2.478248 3.474266 2.792759 7 H 2.156707 2.366834 3.404435 4.287044 3.865499 8 C 2.478248 3.404435 3.006892 4.102854 2.803325 9 H 2.792760 3.865500 2.803326 3.863758 2.212546 10 H 3.474266 4.287043 4.102854 5.197541 3.863757 11 C 3.667387 4.494697 3.576290 4.345723 3.182099 12 H 4.374739 5.315585 4.175847 4.996297 3.528703 13 H 3.664273 4.347788 3.957056 4.787952 3.791343 14 C 3.394890 4.130143 2.966627 3.462602 2.681962 15 H 3.127391 3.598022 2.846081 3.139871 2.969394 16 H 3.935989 4.722075 3.143200 3.449290 2.625803 6 7 8 9 10 6 C 0.000000 7 H 1.105226 0.000000 8 C 1.335785 2.115033 0.000000 9 H 2.143183 3.115343 1.098065 0.000000 10 H 2.130396 2.465162 1.097709 1.851709 0.000000 11 C 3.395370 4.130980 2.966963 2.681651 3.463254 12 H 3.936890 4.723565 3.144183 2.625683 3.451060 13 H 3.127791 3.598955 2.845504 2.968094 3.139235 14 C 3.667360 4.494602 3.576735 3.182713 4.346344 15 H 3.663740 4.346884 3.956944 3.791736 4.787724 16 H 4.374788 5.315511 4.176845 3.530100 4.997677 11 12 13 14 15 11 C 0.000000 12 H 1.098274 0.000000 13 H 1.098364 1.848201 0.000000 14 C 1.326808 2.131123 2.131196 0.000000 15 H 2.131194 3.120226 2.513997 1.098363 0.000000 16 H 2.131125 2.513916 3.120229 1.098274 1.848200 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1098159 2.4985139 1.7753223 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9580993797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000438 -0.000001 0.000089 Rot= 1.000000 0.000001 0.000221 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787444429108E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.92D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.81D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001084891 0.000039505 -0.000316263 2 1 -0.000125587 -0.000012452 -0.000108785 3 6 -0.000422309 -0.000023862 0.000324034 4 1 -0.000045857 -0.000002442 0.000016038 5 1 -0.000003894 0.000017454 0.000122176 6 6 -0.001085114 -0.000033046 -0.000316462 7 1 -0.000125497 0.000013202 -0.000108938 8 6 -0.000421505 0.000026770 0.000324443 9 1 -0.000003970 -0.000017391 0.000122360 10 1 -0.000045783 0.000002748 0.000016042 11 6 0.001438644 -0.000038080 -0.000031280 12 1 0.000174311 0.000017476 0.000071179 13 1 0.000069322 0.000018613 -0.000077446 14 6 0.001438733 0.000029106 -0.000030902 15 1 0.000069197 -0.000019036 -0.000077413 16 1 0.000174200 -0.000018565 0.000071215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438733 RMS 0.000394053 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 = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023479986 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 6.98160 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411439 0.728933 0.231792 2 1 0 -2.075244 1.189915 0.985735 3 6 0 -0.690660 1.505540 -0.581562 4 1 0 -0.735520 2.601012 -0.527691 5 1 0 -0.008818 1.106241 -1.344102 6 6 0 -1.416034 -0.720223 0.232127 7 1 0 -2.082831 -1.176637 0.986209 8 6 0 -0.700102 -1.501762 -0.580785 9 1 0 -0.015646 -1.107147 -1.343423 10 1 0 -0.751915 -2.596902 -0.526412 11 6 0 2.008258 -0.669309 0.362537 12 1 0 2.466173 -1.263710 -0.439494 13 1 0 1.540631 -1.262028 1.160345 14 6 0 2.011966 0.657428 0.363218 15 1 0 1.547668 1.251931 1.161643 16 1 0 2.473190 1.250087 -0.438206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105247 0.000000 3 C 1.335735 2.114974 0.000000 4 H 2.130343 2.465059 1.097713 0.000000 5 H 2.143164 3.115327 1.098096 1.851746 0.000000 6 C 1.449163 2.156643 2.478362 3.474338 2.792978 7 H 2.156643 2.366564 3.404427 4.286930 3.865671 8 C 2.478362 3.404427 3.007317 4.103270 2.803962 9 H 2.792979 3.865671 2.803963 3.864464 2.213399 10 H 3.474338 4.286930 4.103270 5.197940 3.864463 11 C 3.696823 4.529909 3.592415 4.360713 3.183361 12 H 4.411023 5.355000 4.201728 5.019431 3.544088 13 H 3.679791 4.372307 3.958830 4.790972 3.779120 14 C 3.426673 4.168495 2.985982 3.481366 2.683270 15 H 3.145547 3.627711 2.848367 3.144331 2.953410 16 H 3.976285 4.766496 3.177381 3.482646 2.646073 6 7 8 9 10 6 C 0.000000 7 H 1.105247 0.000000 8 C 1.335735 2.114974 0.000000 9 H 2.143165 3.115328 1.098097 0.000000 10 H 2.130343 2.465059 1.097713 1.851747 0.000000 11 C 3.427153 4.169335 2.986310 2.682944 3.482011 12 H 3.977183 4.767981 3.178353 2.645945 3.484400 13 H 3.145952 3.628649 2.847787 2.952092 3.143694 14 C 3.696795 4.529820 3.592847 3.183954 4.361324 15 H 3.679255 4.371412 3.958705 3.779492 4.790733 16 H 4.411069 5.354930 4.202711 3.545458 5.020797 11 12 13 14 15 11 C 0.000000 12 H 1.098295 0.000000 13 H 1.098403 1.848273 0.000000 14 C 1.326742 2.131062 2.131169 0.000000 15 H 2.131167 3.120215 2.513969 1.098402 0.000000 16 H 2.131063 2.513807 3.120217 1.098295 1.848273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1201814 2.4616882 1.7545466 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7550473009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000442 -0.000001 0.000091 Rot= 1.000000 0.000001 0.000234 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785299053718E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041889 0.000043684 -0.000315463 2 1 -0.000118565 -0.000013235 -0.000111427 3 6 -0.000382641 -0.000031039 0.000343461 4 1 -0.000040990 -0.000002697 0.000018002 5 1 -0.000004649 0.000017608 0.000125574 6 6 -0.001042057 -0.000037505 -0.000315630 7 1 -0.000118454 0.000013932 -0.000111561 8 6 -0.000381790 0.000033728 0.000343842 9 1 -0.000004734 -0.000017529 0.000125732 10 1 -0.000040904 0.000002972 0.000018009 11 6 0.001358319 -0.000046432 -0.000051112 12 1 0.000167019 0.000022467 0.000083180 13 1 0.000062984 0.000023613 -0.000092548 14 6 0.001358602 0.000037944 -0.000050756 15 1 0.000062850 -0.000023965 -0.000092518 16 1 0.000166897 -0.000023546 0.000083216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358602 RMS 0.000376119 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 = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028391721 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 7.23099 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425249 0.728987 0.227874 2 1 0 -2.098435 1.189859 0.973550 3 6 0 -0.695356 1.505748 -0.577088 4 1 0 -0.741874 2.601212 -0.524404 5 1 0 -0.003411 1.106621 -1.330613 6 6 0 -1.429843 -0.720194 0.228207 7 1 0 -2.106025 -1.176445 0.974015 8 6 0 -0.704791 -1.501938 -0.576306 9 1 0 -0.010229 -1.107553 -1.329922 10 1 0 -0.758259 -2.597060 -0.523124 11 6 0 2.025837 -0.669335 0.361738 12 1 0 2.496405 -1.263758 -0.432953 13 1 0 1.545518 -1.262026 1.152057 14 6 0 2.029546 0.657345 0.362423 15 1 0 1.552557 1.251893 1.153362 16 1 0 2.503425 1.249950 -0.431658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105267 0.000000 3 C 1.335690 2.114922 0.000000 4 H 2.130294 2.464963 1.097716 0.000000 5 H 2.143155 3.115321 1.098130 1.851783 0.000000 6 C 1.449188 2.156584 2.478466 3.474401 2.793185 7 H 2.156583 2.366316 3.404419 4.286824 3.865836 8 C 2.478466 3.404419 3.007701 4.103646 2.804549 9 H 2.793186 3.865836 2.804550 3.865113 2.214185 10 H 3.474401 4.286824 4.103645 5.198298 3.865112 11 C 3.726019 4.565143 3.607946 4.375151 3.183696 12 H 4.448270 5.395466 4.228272 5.043095 3.559996 13 H 3.693739 4.395680 3.958792 4.792420 3.764747 14 C 3.458156 4.206813 3.004590 3.499407 2.683493 15 H 3.161849 3.655944 2.848160 3.146422 2.934667 16 H 4.017570 4.812000 3.212287 3.516600 2.667000 6 7 8 9 10 6 C 0.000000 7 H 1.105267 0.000000 8 C 1.335689 2.114923 0.000000 9 H 2.143156 3.115322 1.098132 0.000000 10 H 2.130293 2.464963 1.097716 1.851784 0.000000 11 C 3.458633 4.207651 3.004909 2.683153 3.500042 12 H 4.018460 4.813476 3.213244 2.666865 3.518333 13 H 3.162255 3.656882 2.847575 2.933331 3.145780 14 C 3.725990 4.565060 3.608367 3.184270 4.375751 15 H 3.693203 4.394794 3.958656 3.765101 4.792172 16 H 4.448313 5.395400 4.229239 3.561342 5.044446 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098450 1.848363 0.000000 14 C 1.326685 2.131014 2.131147 0.000000 15 H 2.131145 3.120216 2.513930 1.098449 0.000000 16 H 2.131015 2.513719 3.120218 1.098321 1.848362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313917 2.4263426 1.7343411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5605402608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000445 -0.000001 0.000093 Rot= 1.000000 0.000001 0.000247 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783235957086E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001000019 0.000047724 -0.000314452 2 1 -0.000111558 -0.000013987 -0.000113805 3 6 -0.000347354 -0.000037732 0.000361281 4 1 -0.000036647 -0.000002941 0.000019774 5 1 -0.000005750 0.000017750 0.000128579 6 6 -0.001000133 -0.000041815 -0.000314582 7 1 -0.000111428 0.000014628 -0.000113913 8 6 -0.000346466 0.000040225 0.000361624 9 1 -0.000005841 -0.000017651 0.000128705 10 1 -0.000036551 0.000003189 0.000019786 11 6 0.001283471 -0.000057209 -0.000069439 12 1 0.000158845 0.000028850 0.000098426 13 1 0.000058472 0.000030027 -0.000110679 14 6 0.001283945 0.000049174 -0.000069113 15 1 0.000058315 -0.000030314 -0.000110655 16 1 0.000158700 -0.000029919 0.000098461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283945 RMS 0.000359729 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034644068 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 7.48037 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439038 0.729040 0.223863 2 1 0 -2.121773 1.189813 0.960895 3 6 0 -0.699725 1.505937 -0.572256 4 1 0 -0.747783 2.601392 -0.520730 5 1 0 0.002398 1.106968 -1.316444 6 6 0 -1.443630 -0.720164 0.224195 7 1 0 -2.129361 -1.176263 0.961352 8 6 0 -0.709151 -1.502096 -0.571469 9 1 0 -0.004411 -1.107925 -1.315743 10 1 0 -0.764156 -2.597201 -0.519447 11 6 0 2.043063 -0.669364 0.360669 12 1 0 2.527780 -1.263822 -0.425489 13 1 0 1.548570 -1.262010 1.142311 14 6 0 2.046775 0.657266 0.361357 15 1 0 1.555614 1.251856 1.143623 16 1 0 2.534806 1.249820 -0.424187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105285 0.000000 3 C 1.335649 2.114877 0.000000 4 H 2.130248 2.464876 1.097719 0.000000 5 H 2.143156 3.115324 1.098167 1.851820 0.000000 6 C 1.449211 2.156529 2.478559 3.474457 2.793381 7 H 2.156529 2.366089 3.404411 4.286725 3.865993 8 C 2.478559 3.404411 3.008047 4.103983 2.805085 9 H 2.793382 3.865994 2.805087 3.865706 2.214904 10 H 3.474457 4.286725 4.103983 5.198619 3.865705 11 C 3.754901 4.600290 3.622868 4.389024 3.183139 12 H 4.486513 5.436978 4.255572 5.067372 3.576590 13 H 3.705891 4.417665 3.956779 4.792162 3.748091 14 C 3.489262 4.244979 3.022439 3.516711 2.682672 15 H 3.176041 3.682446 2.845233 3.145942 2.912971 16 H 4.059879 4.858578 3.248032 3.551261 2.688795 6 7 8 9 10 6 C 0.000000 7 H 1.105285 0.000000 8 C 1.335649 2.114877 0.000000 9 H 2.143157 3.115325 1.098168 0.000000 10 H 2.130248 2.464876 1.097719 1.851821 0.000000 11 C 3.489733 4.245809 3.022749 2.682321 3.517334 12 H 4.060757 4.860037 3.248970 2.688652 3.552966 13 H 3.176444 3.683379 2.844643 2.911619 3.145295 14 C 3.754870 4.600211 3.623277 3.183698 4.389613 15 H 3.705357 4.416789 3.956634 3.748430 4.791906 16 H 4.486556 5.436916 4.256523 3.577913 5.068707 11 12 13 14 15 11 C 0.000000 12 H 1.098351 0.000000 13 H 1.098507 1.848473 0.000000 14 C 1.326635 2.130979 2.131130 0.000000 15 H 2.131128 3.120233 2.513876 1.098506 0.000000 16 H 2.130980 2.513652 3.120235 1.098351 1.848472 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1434548 2.3924765 1.7147246 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3749407575 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000445 -0.000001 0.000094 Rot= 1.000000 0.000001 0.000261 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781246028566E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.08D-08 Max=4.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959294 0.000051534 -0.000313137 2 1 -0.000104627 -0.000014677 -0.000115820 3 6 -0.000316083 -0.000043892 0.000377540 4 1 -0.000032762 -0.000003163 0.000021400 5 1 -0.000007113 0.000017836 0.000131052 6 6 -0.000959352 -0.000045882 -0.000313222 7 1 -0.000104481 0.000015261 -0.000115894 8 6 -0.000315173 0.000046208 0.000377832 9 1 -0.000007209 -0.000017713 0.000131135 10 1 -0.000032656 0.000003386 0.000021415 11 6 0.001213701 -0.000070954 -0.000086392 12 1 0.000149155 0.000036939 0.000117450 13 1 0.000056380 0.000038169 -0.000132372 14 6 0.001214354 0.000063342 -0.000086112 15 1 0.000056187 -0.000038398 -0.000132357 16 1 0.000148974 -0.000037996 0.000117481 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214354 RMS 0.000344851 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 = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042595491 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 7.72974 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452755 0.729091 0.219774 2 1 0 -2.145151 1.189778 0.947817 3 6 0 -0.703780 1.506106 -0.567083 4 1 0 -0.753260 2.601554 -0.516682 5 1 0 0.008540 1.107281 -1.301652 6 6 0 -1.457344 -0.720133 0.220105 7 1 0 -2.152735 -1.176093 0.948270 8 6 0 -0.713197 -1.502236 -0.566293 9 1 0 0.001736 -1.108265 -1.300945 10 1 0 -0.769619 -2.597325 -0.515396 11 6 0 2.059906 -0.669394 0.359334 12 1 0 2.560375 -1.263902 -0.416904 13 1 0 1.549638 -1.261978 1.130918 14 6 0 2.063621 0.657191 0.360025 15 1 0 1.556689 1.251817 1.132235 16 1 0 2.567410 1.249695 -0.415597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105302 0.000000 3 C 1.335612 2.114838 0.000000 4 H 2.130205 2.464798 1.097722 0.000000 5 H 2.143163 3.115334 1.098204 1.851855 0.000000 6 C 1.449232 2.156480 2.478642 3.474506 2.793565 7 H 2.156480 2.365883 3.404403 4.286633 3.866142 8 C 2.478643 3.404403 3.008357 4.104285 2.805572 9 H 2.793566 3.866143 2.805574 3.866244 2.215557 10 H 3.474506 4.286634 4.104285 5.198904 3.866243 11 C 3.783388 4.635228 3.637170 4.402318 3.181752 12 H 4.525770 5.479506 4.283714 5.092335 3.594043 13 H 3.716034 4.438029 3.952643 4.790073 3.729044 14 C 3.519907 4.282863 3.039522 3.533269 2.680879 15 H 3.187880 3.706950 2.839377 3.142703 2.888158 16 H 4.103225 4.906192 3.284718 3.586724 2.711676 6 7 8 9 10 6 C 0.000000 7 H 1.105302 0.000000 8 C 1.335612 2.114838 0.000000 9 H 2.143164 3.115335 1.098206 0.000000 10 H 2.130205 2.464798 1.097722 1.851856 0.000000 11 C 3.520370 4.283682 3.039821 2.680521 3.533876 12 H 4.104087 4.907628 3.285635 2.711528 3.588395 13 H 3.188278 3.707870 2.838781 2.886795 3.142047 14 C 3.783358 4.635150 3.637570 3.182299 4.402895 15 H 3.715503 4.437162 3.952491 3.729374 4.789811 16 H 4.525813 5.479447 4.284649 3.595344 5.093651 11 12 13 14 15 11 C 0.000000 12 H 1.098387 0.000000 13 H 1.098577 1.848607 0.000000 14 C 1.326590 2.130957 2.131118 0.000000 15 H 2.131116 3.120265 2.513805 1.098576 0.000000 16 H 2.130958 2.513607 3.120267 1.098387 1.848606 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1563684 2.3600868 1.6957152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1985906115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000444 -0.000001 0.000094 Rot= 1.000000 0.000001 0.000275 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779320398269E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919708 0.000054965 -0.000311318 2 1 -0.000097850 -0.000015262 -0.000117305 3 6 -0.000288765 -0.000049380 0.000391972 4 1 -0.000029303 -0.000003350 0.000022892 5 1 -0.000008653 0.000017807 0.000132753 6 6 -0.000919700 -0.000049556 -0.000311341 7 1 -0.000097695 0.000015787 -0.000117339 8 6 -0.000287859 0.000051536 0.000392189 9 1 -0.000008746 -0.000017656 0.000132787 10 1 -0.000029191 0.000003550 0.000022911 11 6 0.001148886 -0.000088189 -0.000101901 12 1 0.000137204 0.000047039 0.000140690 13 1 0.000057470 0.000048332 -0.000158010 14 6 0.001149715 0.000080972 -0.000101678 15 1 0.000057226 -0.000048519 -0.000158013 16 1 0.000136969 -0.000048076 0.000140711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149715 RMS 0.000331522 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 = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052559743 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 7.97912 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466348 0.729142 0.215624 2 1 0 -2.168448 1.189753 0.934385 3 6 0 -0.707542 1.506257 -0.561600 4 1 0 -0.758324 2.601697 -0.512283 5 1 0 0.014921 1.107560 -1.286324 6 6 0 -1.470931 -0.720103 0.215956 7 1 0 -2.176022 -1.175934 0.934837 8 6 0 -0.716951 -1.502359 -0.560808 9 1 0 0.008118 -1.108571 -1.285615 10 1 0 -0.774666 -2.597433 -0.510994 11 6 0 2.076337 -0.669427 0.357747 12 1 0 2.594235 -1.263999 -0.406983 13 1 0 1.548619 -1.261927 1.117688 14 6 0 2.080058 0.657120 0.358440 15 1 0 1.555678 1.251775 1.119007 16 1 0 2.601281 1.249577 -0.405672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105316 0.000000 3 C 1.335580 2.114803 0.000000 4 H 2.130166 2.464728 1.097724 0.000000 5 H 2.143177 3.115350 1.098243 1.851889 0.000000 6 C 1.449252 2.156436 2.478717 3.474549 2.793734 7 H 2.156436 2.365698 3.404395 4.286550 3.866281 8 C 2.478717 3.404396 3.008632 4.104552 2.806009 9 H 2.793736 3.866282 2.806011 3.866726 2.216142 10 H 3.474550 4.286551 4.104551 5.199156 3.866724 11 C 3.811405 4.669825 3.650861 4.415032 3.179637 12 H 4.566025 5.522981 4.312767 5.118041 3.612533 13 H 3.723990 4.456559 3.946279 4.786061 3.707556 14 C 3.550011 4.320326 3.055851 3.549078 2.678234 15 H 3.197168 3.729215 2.830436 3.136559 2.860131 16 H 4.147585 4.954760 3.322424 3.623056 2.735868 6 7 8 9 10 6 C 0.000000 7 H 1.105316 0.000000 8 C 1.335579 2.114803 0.000000 9 H 2.143178 3.115351 1.098244 0.000000 10 H 2.130166 2.464728 1.097724 1.851890 0.000000 11 C 3.550463 4.321127 3.056138 2.677876 3.549667 12 H 4.148428 4.956167 3.323317 2.735718 3.624688 13 H 3.197558 3.730118 2.829835 2.858763 3.135895 14 C 3.811374 4.669747 3.651250 3.180176 4.415595 15 H 3.723462 4.455701 3.946122 3.707882 4.785792 16 H 4.566067 5.522924 4.313686 3.613815 5.119336 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.098660 1.848768 0.000000 14 C 1.326552 2.130950 2.131109 0.000000 15 H 2.131108 3.120315 2.513712 1.098659 0.000000 16 H 2.130951 2.513586 3.120317 1.098429 1.848767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1701099 2.3291564 1.6773264 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0317128749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000440 -0.000001 0.000093 Rot= 1.000000 0.000001 0.000289 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777450536237E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 41 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000881219 0.000057802 -0.000308654 2 1 -0.000091326 -0.000015677 -0.000118017 3 6 -0.000265643 -0.000053982 0.000403926 4 1 -0.000026265 -0.000003485 0.000024242 5 1 -0.000010275 0.000017587 0.000133348 6 6 -0.000881152 -0.000052620 -0.000308611 7 1 -0.000091163 0.000016143 -0.000117999 8 6 -0.000264763 0.000055992 0.000404050 9 1 -0.000010366 -0.000017409 0.000133317 10 1 -0.000026145 0.000003664 0.000024267 11 6 0.001089182 -0.000109260 -0.000115664 12 1 0.000122184 0.000059361 0.000168295 13 1 0.000062608 0.000060705 -0.000187625 14 6 0.001090170 0.000102408 -0.000115513 15 1 0.000062295 -0.000060872 -0.000187657 16 1 0.000121879 -0.000060359 0.000168296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090170 RMS 0.000319825 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 = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064707412 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 8.22849 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479762 0.729191 0.211438 2 1 0 -2.191525 1.189736 0.920694 3 6 0 -0.711049 1.506391 -0.555853 4 1 0 -0.763002 2.601823 -0.507563 5 1 0 0.021410 1.107804 -1.270593 6 6 0 -1.484339 -0.720072 0.211771 7 1 0 -2.199083 -1.175786 0.921150 8 6 0 -0.720452 -1.502466 -0.555060 9 1 0 0.014603 -1.108843 -1.269888 10 1 0 -0.779326 -2.597526 -0.506270 11 6 0 2.092346 -0.669460 0.355932 12 1 0 2.629357 -1.264114 -0.395506 13 1 0 1.545492 -1.261855 1.102451 14 6 0 2.096072 0.657052 0.356626 15 1 0 1.552560 1.251728 1.103770 16 1 0 2.636414 1.249466 -0.394194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105329 0.000000 3 C 1.335550 2.114773 0.000000 4 H 2.130131 2.464667 1.097727 0.000000 5 H 2.143194 3.115370 1.098281 1.851921 0.000000 6 C 1.449271 2.156398 2.478782 3.474588 2.793889 7 H 2.156397 2.365534 3.404387 4.286476 3.866407 8 C 2.478783 3.404388 3.008871 4.104785 2.806395 9 H 2.793890 3.866408 2.806397 3.867150 2.216657 10 H 3.474588 4.286477 4.104784 5.199375 3.867149 11 C 3.838887 4.703947 3.663974 4.427181 3.176952 12 H 4.607223 5.567285 4.342778 5.144524 3.632239 13 H 3.729655 4.473101 3.937656 4.780095 3.683673 14 C 3.579507 4.357225 3.071469 3.564164 2.674928 15 H 3.203790 3.749070 2.818355 3.127456 2.828910 16 H 4.192896 5.004147 3.361198 3.660294 2.761591 6 7 8 9 10 6 C 0.000000 7 H 1.105329 0.000000 8 C 1.335550 2.114773 0.000000 9 H 2.143195 3.115371 1.098283 0.000000 10 H 2.130131 2.464667 1.097727 1.851922 0.000000 11 C 3.579946 4.358004 3.071748 2.674577 3.564734 12 H 4.193717 5.005518 3.362066 2.761447 3.661882 13 H 3.204171 3.749949 2.817754 2.827548 3.126784 14 C 3.838854 4.703864 3.664355 3.177490 4.427729 15 H 3.729130 4.472247 3.937497 3.684000 4.779820 16 H 4.607263 5.567226 4.343679 3.633504 5.145793 11 12 13 14 15 11 C 0.000000 12 H 1.098478 0.000000 13 H 1.098759 1.848958 0.000000 14 C 1.326518 2.130956 2.131103 0.000000 15 H 2.131102 3.120381 2.513594 1.098758 0.000000 16 H 2.130957 2.513590 3.120383 1.098478 1.848956 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1846255 2.2996384 1.6595596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8742732724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000435 -0.000001 0.000092 Rot= 1.000000 0.000001 0.000302 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775628660770E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843767 0.000059774 -0.000304687 2 1 -0.000085163 -0.000015852 -0.000117642 3 6 -0.000247223 -0.000057416 0.000412352 4 1 -0.000023679 -0.000003550 0.000025405 5 1 -0.000011890 0.000017096 0.000132417 6 6 -0.000843630 -0.000054800 -0.000304554 7 1 -0.000085004 0.000016257 -0.000117559 8 6 -0.000246398 0.000059295 0.000412354 9 1 -0.000011968 -0.000016884 0.000132307 10 1 -0.000023558 0.000003710 0.000025433 11 6 0.001034997 -0.000134145 -0.000127135 12 1 0.000103326 0.000073916 0.000199873 13 1 0.000072646 0.000075255 -0.000220630 14 6 0.001036126 0.000127630 -0.000127067 15 1 0.000072251 -0.000075432 -0.000220706 16 1 0.000102934 -0.000074853 0.000199841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036126 RMS 0.000309851 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 = 0.000000170 at pt 15 Maximum DWI gradient std dev = 0.079547505 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 8.47786 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492948 0.729239 0.207244 2 1 0 -2.214230 1.189728 0.906869 3 6 0 -0.714361 1.506506 -0.549907 4 1 0 -0.767342 2.601933 -0.502570 5 1 0 0.027840 1.108013 -1.254637 6 6 0 -1.497517 -0.720043 0.207580 7 1 0 -2.221767 -1.175650 0.907336 8 6 0 -0.723757 -1.502556 -0.549115 9 1 0 0.021022 -1.109077 -1.253945 10 1 0 -0.783646 -2.597605 -0.501273 11 6 0 2.107945 -0.669494 0.353929 12 1 0 2.665669 -1.264247 -0.382266 13 1 0 1.540362 -1.261760 1.085088 14 6 0 2.111676 0.656988 0.354621 15 1 0 1.547437 1.251674 1.086402 16 1 0 2.672737 1.249362 -0.380957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.335522 2.114746 0.000000 4 H 2.130099 2.464615 1.097729 0.000000 5 H 2.143213 3.115392 1.098319 1.851950 0.000000 6 C 1.449289 2.156365 2.478838 3.474621 2.794025 7 H 2.156364 2.365390 3.404378 4.286411 3.866519 8 C 2.478839 3.404379 3.009076 4.104984 2.806728 9 H 2.794027 3.866520 2.806730 3.867516 2.217100 10 H 3.474622 4.286412 4.104984 5.199564 3.867514 11 C 3.865799 4.737473 3.676589 4.438818 3.173933 12 H 4.649258 5.612244 4.373761 5.171788 3.653326 13 H 3.733049 4.487596 3.926866 4.772240 3.657575 14 C 3.608359 4.393434 3.086477 3.578594 2.671237 15 H 3.207771 3.766459 2.803244 3.115483 2.794687 16 H 4.239037 5.054157 3.401044 3.698429 2.789046 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335522 2.114746 0.000000 9 H 2.143214 3.115392 1.098320 0.000000 10 H 2.130099 2.464615 1.097729 1.851951 0.000000 11 C 3.608785 4.394184 3.086748 2.670905 3.579145 12 H 4.239834 5.055487 3.401887 2.788917 3.699970 13 H 3.208144 3.767309 2.802648 2.793346 3.114809 14 C 3.865761 4.737381 3.676962 3.174477 4.439349 15 H 3.732525 4.486743 3.926706 3.657910 4.771960 16 H 4.649295 5.612178 4.374642 3.654577 5.173027 11 12 13 14 15 11 C 0.000000 12 H 1.098531 0.000000 13 H 1.098874 1.849176 0.000000 14 C 1.326488 2.130975 2.131097 0.000000 15 H 2.131096 3.120462 2.513444 1.098872 0.000000 16 H 2.130976 2.513619 3.120464 1.098531 1.849175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1998191 2.2714363 1.6423947 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7258039536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000428 -0.000001 0.000091 Rot= 1.000000 0.000001 0.000313 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773848497000E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000807243 0.000060590 -0.000298835 2 1 -0.000079465 -0.000015710 -0.000115833 3 6 -0.000234243 -0.000059385 0.000415791 4 1 -0.000021604 -0.000003529 0.000026298 5 1 -0.000013428 0.000016255 0.000129509 6 6 -0.000807036 -0.000055808 -0.000298598 7 1 -0.000079312 0.000016058 -0.000115673 8 6 -0.000233505 0.000061153 0.000415638 9 1 -0.000013493 -0.000016014 0.000129307 10 1 -0.000021482 0.000003673 0.000026331 11 6 0.000986980 -0.000162169 -0.000135507 12 1 0.000080141 0.000090345 0.000234151 13 1 0.000088164 0.000091546 -0.000255486 14 6 0.000988197 0.000155967 -0.000135543 15 1 0.000087678 -0.000091778 -0.000255622 16 1 0.000079653 -0.000091196 0.000234072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988197 RMS 0.000301623 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 = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097633928 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 8.72723 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505871 0.729286 0.203075 2 1 0 -2.236416 1.189729 0.893065 3 6 0 -0.717563 1.506604 -0.543850 4 1 0 -0.771414 2.602027 -0.497368 5 1 0 0.034000 1.108184 -1.238685 6 6 0 -1.510431 -0.720014 0.203415 7 1 0 -2.243922 -1.175527 0.893550 8 6 0 -0.726954 -1.502628 -0.543062 9 1 0 0.027165 -1.109271 -1.238014 10 1 0 -0.787697 -2.597669 -0.496067 11 6 0 2.123186 -0.669529 0.351793 12 1 0 2.703021 -1.264399 -0.367104 13 1 0 1.533494 -1.261639 1.065566 14 6 0 2.126922 0.656926 0.352481 15 1 0 1.540575 1.251608 1.066869 16 1 0 2.710098 1.249266 -0.365803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105346 0.000000 3 C 1.335496 2.114721 0.000000 4 H 2.130072 2.464572 1.097730 0.000000 5 H 2.143231 3.115412 1.098354 1.851975 0.000000 6 C 1.449308 2.156337 2.478885 3.474651 2.794141 7 H 2.156337 2.365268 3.404367 4.286356 3.866612 8 C 2.478886 3.404369 3.009247 4.105151 2.807006 9 H 2.794142 3.866613 2.807007 3.867819 2.217466 10 H 3.474651 4.286357 4.105150 5.199722 3.867817 11 C 3.892154 4.770319 3.688847 4.450041 3.170896 12 H 4.691978 5.657633 4.405689 5.199800 3.675932 13 H 3.734357 4.500132 3.914160 4.762697 3.629617 14 C 3.636584 4.428863 3.101041 3.592494 2.667539 15 H 3.209329 3.781494 2.785431 3.100930 2.757883 16 H 4.285837 5.104536 3.441916 3.737406 2.818391 6 7 8 9 10 6 C 0.000000 7 H 1.105345 0.000000 8 C 1.335496 2.114721 0.000000 9 H 2.143231 3.115413 1.098355 0.000000 10 H 2.130072 2.464572 1.097730 1.851976 0.000000 11 C 3.636996 4.429579 3.101310 2.667240 3.593026 12 H 4.286610 5.105820 3.442738 2.818290 3.738898 13 H 3.209695 3.782312 2.784850 2.756579 3.100259 14 C 3.892110 4.770212 3.689211 3.171452 4.450553 15 H 3.733830 4.499272 3.913999 3.629966 4.762411 16 H 4.692008 5.657553 4.406549 3.677170 5.201005 11 12 13 14 15 11 C 0.000000 12 H 1.098586 0.000000 13 H 1.099001 1.849417 0.000000 14 C 1.326461 2.131005 2.131089 0.000000 15 H 2.131088 3.120553 2.513258 1.099000 0.000000 16 H 2.131005 2.513675 3.120554 1.098586 1.849416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2155442 2.2443854 1.6257797 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5852165342 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000421 -0.000001 0.000089 Rot= 1.000000 0.000001 0.000321 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772106328097E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771502 0.000059995 -0.000290469 2 1 -0.000074294 -0.000015197 -0.000112266 3 6 -0.000227564 -0.000059643 0.000412481 4 1 -0.000020120 -0.000003413 0.000026797 5 1 -0.000014872 0.000015021 0.000124236 6 6 -0.000771213 -0.000055383 -0.000290105 7 1 -0.000074159 0.000015488 -0.000112016 8 6 -0.000226949 0.000061320 0.000412137 9 1 -0.000014912 -0.000014748 0.000123932 10 1 -0.000020000 0.000003545 0.000026835 11 6 0.000945892 -0.000191781 -0.000139784 12 1 0.000052705 0.000107820 0.000268764 13 1 0.000109140 0.000108619 -0.000289509 14 6 0.000947165 0.000185845 -0.000139929 15 1 0.000108564 -0.000108955 -0.000289723 16 1 0.000052117 -0.000108535 0.000268619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947165 RMS 0.000294995 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 = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118871780 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 8.97661 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518517 0.729333 0.198964 2 1 0 -2.257946 1.189739 0.879455 3 6 0 -0.720770 1.506685 -0.537790 4 1 0 -0.775324 2.602105 -0.492043 5 1 0 0.039649 1.108317 -1.223002 6 6 0 -1.523065 -0.719986 0.199310 7 1 0 -2.265415 -1.175416 0.879969 8 6 0 -0.730159 -1.502683 -0.537010 9 1 0 0.032788 -1.109423 -1.222365 10 1 0 -0.791585 -2.597718 -0.490738 11 6 0 2.138171 -0.669563 0.349600 12 1 0 2.741182 -1.264566 -0.349940 13 1 0 1.525342 -1.261495 1.043977 14 6 0 2.141909 0.656867 0.350280 15 1 0 1.532425 1.251530 1.045263 16 1 0 2.748265 1.249178 -0.348653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105350 0.000000 3 C 1.335471 2.114698 0.000000 4 H 2.130048 2.464540 1.097732 0.000000 5 H 2.143245 3.115430 1.098386 1.851995 0.000000 6 C 1.449326 2.156316 2.478923 3.474677 2.794234 7 H 2.156315 2.365167 3.404356 4.286311 3.866685 8 C 2.478923 3.404357 3.009383 4.105284 2.807225 9 H 2.794234 3.866685 2.807226 3.868056 2.217751 10 H 3.474677 4.286312 4.105283 5.199849 3.868056 11 C 3.918031 4.802457 3.700955 4.461013 3.168238 12 H 4.735184 5.703184 4.438495 5.228495 3.700147 13 H 3.733968 4.510973 3.899978 4.751824 3.600345 14 C 3.664269 4.463485 3.115412 3.606066 2.664305 15 H 3.208918 3.794498 2.765511 3.084326 2.719176 16 H 4.333076 5.154991 3.483718 3.777122 2.849724 6 7 8 9 10 6 C 0.000000 7 H 1.105349 0.000000 8 C 1.335471 2.114697 0.000000 9 H 2.143245 3.115430 1.098387 0.000000 10 H 2.130048 2.464540 1.097731 1.851996 0.000000 11 C 3.664667 4.464163 3.115683 2.664055 3.606580 12 H 4.333826 5.156224 3.484523 2.849666 3.778566 13 H 3.209281 3.795280 2.764955 2.717931 3.083665 14 C 3.917978 4.802326 3.701312 3.168814 4.461504 15 H 3.733435 4.510098 3.899816 3.600715 4.751529 16 H 4.735201 5.703083 4.439330 3.701376 5.229659 11 12 13 14 15 11 C 0.000000 12 H 1.098639 0.000000 13 H 1.099136 1.849671 0.000000 14 C 1.326435 2.131042 2.131075 0.000000 15 H 2.131074 3.120646 2.513035 1.099135 0.000000 16 H 2.131042 2.513754 3.120646 1.098639 1.849669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2316000 2.2182387 1.6096236 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4506541397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000414 -0.000001 0.000087 Rot= 1.000000 0.000001 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770402072673E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000736372 0.000057829 -0.000279003 2 1 -0.000069661 -0.000014287 -0.000106718 3 6 -0.000227926 -0.000058067 0.000400619 4 1 -0.000019308 -0.000003206 0.000026746 5 1 -0.000016253 0.000013400 0.000116396 6 6 -0.000735998 -0.000053372 -0.000278492 7 1 -0.000069547 0.000014527 -0.000106371 8 6 -0.000227457 0.000059686 0.000400063 9 1 -0.000016268 -0.000013100 0.000115986 10 1 -0.000019190 0.000003330 0.000026791 11 6 0.000912462 -0.000220436 -0.000138880 12 1 0.000022007 0.000124915 0.000300227 13 1 0.000134553 0.000124931 -0.000318956 14 6 0.000913732 0.000214719 -0.000139149 15 1 0.000133900 -0.000125417 -0.000319259 16 1 0.000021326 -0.000125451 0.000300001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913732 RMS 0.000289535 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 = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138377983 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 9.22600 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530897 0.729378 0.194945 2 1 0 -2.278715 1.189756 0.866227 3 6 0 -0.724127 1.506748 -0.531852 4 1 0 -0.779207 2.602168 -0.486703 5 1 0 0.044526 1.108409 -1.207878 6 6 0 -1.535432 -0.719960 0.195299 7 1 0 -2.286139 -1.175320 0.866779 8 6 0 -0.733514 -1.502720 -0.531082 9 1 0 0.037629 -1.109530 -1.207286 10 1 0 -0.795445 -2.597751 -0.485393 11 6 0 2.153052 -0.669598 0.347442 12 1 0 2.779846 -1.264746 -0.330816 13 1 0 1.516538 -1.261330 1.020570 14 6 0 2.156790 0.656808 0.348111 15 1 0 1.523617 1.251440 1.021832 16 1 0 2.786930 1.249096 -0.329549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105350 0.000000 3 C 1.335446 2.114676 0.000000 4 H 2.130029 2.464518 1.097732 0.000000 5 H 2.143253 3.115442 1.098414 1.852011 0.000000 6 C 1.449345 2.156300 2.478950 3.474699 2.794299 7 H 2.156299 2.365088 3.404342 4.286277 3.866733 8 C 2.478951 3.404343 3.009483 4.105382 2.807382 9 H 2.794299 3.866733 2.807382 3.868224 2.217949 10 H 3.474700 4.286278 4.105382 5.199945 3.868224 11 C 3.943586 4.833932 3.713193 4.471956 3.166419 12 H 4.778646 5.748611 4.472071 5.257773 3.725999 13 H 3.732484 4.520575 3.884952 4.740141 3.570499 14 C 3.691580 4.497353 3.129923 3.619588 2.662086 15 H 3.207234 3.806015 2.744352 3.066454 2.679510 16 H 4.380506 5.205206 3.526306 3.817438 2.883059 6 7 8 9 10 6 C 0.000000 7 H 1.105350 0.000000 8 C 1.335446 2.114675 0.000000 9 H 2.143253 3.115441 1.098414 0.000000 10 H 2.130029 2.464518 1.097732 1.852012 0.000000 11 C 3.691964 4.497987 3.130202 2.661904 3.620086 12 H 4.381234 5.206384 3.527101 2.883061 3.818835 13 H 3.207596 3.806757 2.743835 2.678349 3.065813 14 C 3.943519 4.833769 3.713543 3.167025 4.472424 15 H 3.731937 4.519673 3.884789 3.570897 4.739836 16 H 4.778646 5.748480 4.472878 3.727223 5.258890 11 12 13 14 15 11 C 0.000000 12 H 1.098683 0.000000 13 H 1.099272 1.849919 0.000000 14 C 1.326411 2.131081 2.131051 0.000000 15 H 2.131051 3.120730 2.512781 1.099270 0.000000 16 H 2.131081 2.513851 3.120730 1.098683 1.849918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2477337 2.1926707 1.5937955 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3194586699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000408 -0.000001 0.000086 Rot= 1.000000 0.000001 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768739847782E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000701715 0.000054074 -0.000264045 2 1 -0.000065505 -0.000013005 -0.000099140 3 6 -0.000235540 -0.000054721 0.000378863 4 1 -0.000019220 -0.000002926 0.000025992 5 1 -0.000017649 0.000011473 0.000106084 6 6 -0.000701265 -0.000049761 -0.000263394 7 1 -0.000065426 0.000013196 -0.000098701 8 6 -0.000235209 0.000056319 0.000378105 9 1 -0.000017625 -0.000011149 0.000105582 10 1 -0.000019112 0.000003047 0.000026036 11 6 0.000886984 -0.000244804 -0.000131913 12 1 -0.000009830 0.000139727 0.000324367 13 1 0.000162097 0.000138508 -0.000339601 14 6 0.000888199 0.000239257 -0.000132297 15 1 0.000161395 -0.000139183 -0.000339989 16 1 -0.000010577 -0.000140052 0.000324051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888199 RMS 0.000284499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000419 at pt 15 Maximum DWI gradient std dev = 0.158212576 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 9.47538 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543046 0.729423 0.191051 2 1 0 -2.298650 1.189783 0.853567 3 6 0 -0.727794 1.506793 -0.526173 4 1 0 -0.783229 2.602214 -0.481476 5 1 0 0.048371 1.108458 -1.193601 6 6 0 -1.547566 -0.719934 0.191417 7 1 0 -2.306021 -1.175237 0.854168 8 6 0 -0.737183 -1.502737 -0.525416 9 1 0 0.041432 -1.109586 -1.193065 10 1 0 -0.799445 -2.597767 -0.480162 11 6 0 2.168022 -0.669633 0.345421 12 1 0 2.818652 -1.264931 -0.309919 13 1 0 1.507843 -1.261155 0.995759 14 6 0 2.171758 0.656748 0.346075 15 1 0 1.514916 1.251340 0.996991 16 1 0 2.825734 1.249016 -0.308680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105349 0.000000 3 C 1.335422 2.114655 0.000000 4 H 2.130014 2.464508 1.097733 0.000000 5 H 2.143253 3.115448 1.098437 1.852022 0.000000 6 C 1.449364 2.156291 2.478967 3.474717 2.794334 7 H 2.156290 2.365032 3.404326 4.286255 3.866754 8 C 2.478967 3.404326 3.009545 4.105444 2.807473 9 H 2.794334 3.866754 2.807471 3.868318 2.218055 10 H 3.474718 4.286255 4.105444 5.200006 3.868319 11 C 3.969031 4.864853 3.725890 4.483149 3.165931 12 H 4.822118 5.793626 4.506273 5.287513 3.753442 13 H 3.730667 4.529537 3.869869 4.728304 3.540963 14 C 3.718747 4.530587 3.144963 3.633404 2.661469 15 H 3.205162 3.816759 2.723055 3.048311 2.640050 16 H 4.427859 5.254867 3.569497 3.858188 2.918319 6 7 8 9 10 6 C 0.000000 7 H 1.105348 0.000000 8 C 1.335421 2.114654 0.000000 9 H 2.143253 3.115447 1.098437 0.000000 10 H 2.130014 2.464508 1.097732 1.852022 0.000000 11 C 3.719118 4.531172 3.145256 2.661369 3.633888 12 H 4.428568 5.255989 3.570288 2.918395 3.859541 13 H 3.205528 3.817459 2.722587 2.638994 3.047696 14 C 3.968947 4.864652 3.726233 3.166572 4.483590 15 H 3.730103 4.528602 3.869704 3.541394 4.727988 16 H 4.822096 5.793456 4.507049 3.754661 5.288579 11 12 13 14 15 11 C 0.000000 12 H 1.098713 0.000000 13 H 1.099397 1.850143 0.000000 14 C 1.326387 2.131115 2.131015 0.000000 15 H 2.131016 3.120794 2.512505 1.099396 0.000000 16 H 2.131115 2.513957 3.120794 1.098713 1.850141 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636501 2.1673057 1.5781382 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1883459726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000404 -0.000001 0.000085 Rot= 1.000000 0.000001 0.000320 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767127344911E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667461 0.000048864 -0.000245547 2 1 -0.000061776 -0.000011415 -0.000089734 3 6 -0.000249598 -0.000049842 0.000346991 4 1 -0.000019845 -0.000002599 0.000024423 5 1 -0.000019069 0.000009377 0.000093781 6 6 -0.000666958 -0.000044709 -0.000244795 7 1 -0.000061727 0.000011573 -0.000089237 8 6 -0.000249373 0.000051473 0.000346074 9 1 -0.000019018 -0.000009043 0.000093229 10 1 -0.000019748 0.000002724 0.000024461 11 6 0.000868817 -0.000261430 -0.000118575 12 1 -0.000039641 0.000150203 0.000337281 13 1 0.000188290 0.000147369 -0.000347865 14 6 0.000869951 0.000256002 -0.000119054 15 1 0.000187573 -0.000148242 -0.000348316 16 1 -0.000040417 -0.000150306 0.000336883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869951 RMS 0.000278951 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 = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175424619 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 9.72477 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.555008 0.729467 0.187317 2 1 0 -2.317707 1.189819 0.841652 3 6 0 -0.731932 1.506819 -0.520888 4 1 0 -0.787569 2.602242 -0.476509 5 1 0 0.050956 1.108462 -1.180433 6 6 0 -1.559513 -0.719909 0.187694 7 1 0 -2.325022 -1.175170 0.842309 8 6 0 -0.741324 -1.502731 -0.520148 9 1 0 0.043971 -1.109590 -1.179960 10 1 0 -0.803762 -2.597764 -0.475190 11 6 0 2.183281 -0.669669 0.343641 12 1 0 2.857218 -1.265114 -0.287585 13 1 0 1.500048 -1.260981 0.970098 14 6 0 2.187014 0.656688 0.344278 15 1 0 1.507111 1.251236 0.971294 16 1 0 2.864293 1.248935 -0.286378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105345 0.000000 3 C 1.335397 2.114636 0.000000 4 H 2.130003 2.464510 1.097732 0.000000 5 H 2.143244 3.115447 1.098454 1.852029 0.000000 6 C 1.449383 2.156288 2.478971 3.474730 2.794337 7 H 2.156288 2.365000 3.404307 4.286243 3.866746 8 C 2.478971 3.404307 3.009565 4.105466 2.807492 9 H 2.794336 3.866746 2.807490 3.868333 2.218063 10 H 3.474731 4.286244 4.105466 5.200031 3.868335 11 C 3.994600 4.895366 3.739382 4.494886 3.167233 12 H 4.865350 5.837955 4.540930 5.317575 3.782346 13 H 3.729343 4.538520 3.855579 4.717028 3.512678 14 C 3.746020 4.563345 3.160930 3.647878 2.663003 15 H 3.203661 3.827507 2.702822 3.030992 2.602057 16 H 4.474870 5.303685 3.613079 3.899191 2.955323 6 7 8 9 10 6 C 0.000000 7 H 1.105344 0.000000 8 C 1.335396 2.114635 0.000000 9 H 2.143243 3.115445 1.098454 0.000000 10 H 2.130004 2.464510 1.097732 1.852029 0.000000 11 C 3.746379 4.563880 3.161240 2.662995 3.648350 12 H 4.475562 5.304749 3.613870 2.955483 3.900503 13 H 3.204033 3.828165 2.702411 2.601120 3.030410 14 C 3.994496 4.895120 3.739717 3.167913 4.495300 15 H 3.728757 4.537546 3.855411 3.513143 4.716699 16 H 4.865301 5.837740 4.541673 3.783563 5.318587 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.099502 1.850323 0.000000 14 C 1.326363 2.131138 2.130969 0.000000 15 H 2.130969 3.120830 2.512227 1.099501 0.000000 16 H 2.131137 2.514059 3.120830 1.098723 1.850321 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2790345 2.1417786 1.5624957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0538605871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000403 -0.000001 0.000084 Rot= 1.000000 0.000001 0.000308 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765573654599E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633669 0.000042516 -0.000224007 2 1 -0.000058425 -0.000009627 -0.000079014 3 6 -0.000267907 -0.000043852 0.000306545 4 1 -0.000021053 -0.000002254 0.000022047 5 1 -0.000020453 0.000007298 0.000080354 6 6 -0.000633123 -0.000038538 -0.000223194 7 1 -0.000058388 0.000009769 -0.000078488 8 6 -0.000267762 0.000045562 0.000305525 9 1 -0.000020393 -0.000006968 0.000079785 10 1 -0.000020958 0.000002389 0.000022088 11 6 0.000855955 -0.000267755 -0.000099574 12 1 -0.000063874 0.000154718 0.000336706 13 1 0.000209194 0.000150162 -0.000342217 14 6 0.000857005 0.000262405 -0.000100117 15 1 0.000208493 -0.000151204 -0.000342691 16 1 -0.000064642 -0.000154619 0.000336252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857005 RMS 0.000272061 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 = 0.000000490 at pt 13 Maximum DWI gradient std dev = 0.188242556 at pt 138 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 9.97413 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.566824 0.729511 0.183774 2 1 0 -2.335864 1.189865 0.830632 3 6 0 -0.736670 1.506824 -0.516117 4 1 0 -0.792384 2.602251 -0.471949 5 1 0 0.052128 1.108419 -1.168574 6 6 0 -1.571312 -0.719884 0.184165 7 1 0 -2.343120 -1.175117 0.831351 8 6 0 -0.746066 -1.502701 -0.515395 9 1 0 0.045094 -1.109539 -1.168171 10 1 0 -0.808553 -2.597738 -0.470626 11 6 0 2.198994 -0.669706 0.342192 12 1 0 2.895186 -1.265287 -0.264250 13 1 0 1.493822 -1.260820 0.944188 14 6 0 2.202722 0.656626 0.342809 15 1 0 1.500876 1.251137 0.945346 16 1 0 2.902254 1.248848 -0.263079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105339 0.000000 3 C 1.335372 2.114621 0.000000 4 H 2.129996 2.464525 1.097731 0.000000 5 H 2.143226 3.115440 1.098466 1.852031 0.000000 6 C 1.449402 2.156294 2.478962 3.474737 2.794307 7 H 2.156293 2.364994 3.404286 4.286243 3.866710 8 C 2.478962 3.404286 3.009540 4.105443 2.807437 9 H 2.794305 3.866709 2.807435 3.868266 2.217970 10 H 3.474737 4.286244 4.105443 5.200014 3.868269 11 C 4.020484 4.925598 3.753945 4.507424 3.170675 12 H 4.908103 5.881363 4.575851 5.347818 3.812514 13 H 3.729236 4.548104 3.842842 4.706962 3.486479 14 C 3.773603 4.595768 3.178147 3.663324 2.667106 15 H 3.203571 3.838944 2.684746 3.015506 2.566691 16 H 4.521287 5.351407 3.656821 3.940263 2.993804 6 7 8 9 10 6 C 0.000000 7 H 1.105339 0.000000 8 C 1.335372 2.114620 0.000000 9 H 2.143225 3.115438 1.098466 0.000000 10 H 2.129996 2.464525 1.097731 1.852031 0.000000 11 C 3.773950 4.596250 3.178476 2.667196 3.663785 12 H 4.521962 5.352412 3.657616 2.994053 3.941535 13 H 3.203949 3.839557 2.684396 2.565883 3.014959 14 C 4.020359 4.925306 3.754272 3.171397 4.507809 15 H 3.728627 4.547088 3.842673 3.486983 4.706620 16 H 4.908026 5.881099 4.576562 3.813731 5.348774 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 H 1.099583 1.850449 0.000000 14 C 1.326338 2.131145 2.130914 0.000000 15 H 2.130915 3.120835 2.511967 1.099582 0.000000 16 H 2.131144 2.514145 3.120834 1.098713 1.850447 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935922 2.1158188 1.5467523 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9130865416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000402 -0.000001 0.000083 Rot= 1.000000 0.000001 0.000291 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764086269610E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000600438 0.000035532 -0.000200520 2 1 -0.000055382 -0.000007790 -0.000067733 3 6 -0.000287180 -0.000037305 0.000260929 4 1 -0.000022571 -0.000001916 0.000019066 5 1 -0.000021692 0.000005414 0.000066853 6 6 -0.000599863 -0.000031740 -0.000199680 7 1 -0.000055361 0.000007921 -0.000067203 8 6 -0.000287061 0.000039111 0.000259895 9 1 -0.000021623 -0.000005091 0.000066293 10 1 -0.000022478 0.000002062 0.000019109 11 6 0.000845081 -0.000263416 -0.000076854 12 1 -0.000080002 0.000152855 0.000323378 13 1 0.000221935 0.000146893 -0.000324292 14 6 0.000846086 0.000258125 -0.000077405 15 1 0.000221274 -0.000148044 -0.000324745 16 1 -0.000080726 -0.000152609 0.000322909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000846086 RMS 0.000263462 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 = 0.000000466 at pt 13 Maximum DWI gradient std dev = 0.195398082 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 10.22348 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578507 0.729555 0.180450 2 1 0 -2.353116 1.189921 0.820610 3 6 0 -0.742073 1.506808 -0.511944 4 1 0 -0.797776 2.602239 -0.467914 5 1 0 0.051834 1.108331 -1.158142 6 6 0 -1.582978 -0.719860 0.180856 7 1 0 -2.360310 -1.175081 0.821394 8 6 0 -0.751471 -1.502646 -0.511239 9 1 0 0.044752 -1.109435 -1.157810 10 1 0 -0.813921 -2.597688 -0.466585 11 6 0 2.215242 -0.669744 0.341129 12 1 0 2.932285 -1.265446 -0.240341 13 1 0 1.489570 -1.260682 0.918537 14 6 0 2.218966 0.656563 0.341727 15 1 0 1.496617 1.251048 0.919659 16 1 0 2.939345 1.248751 -0.239207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105333 0.000000 3 C 1.335348 2.114610 0.000000 4 H 2.129992 2.464553 1.097730 0.000000 5 H 2.143201 3.115429 1.098473 1.852029 0.000000 6 C 1.449421 2.156307 2.478939 3.474735 2.794245 7 H 2.156307 2.365013 3.404263 4.286254 3.866648 8 C 2.478939 3.404263 3.009468 4.105375 2.807309 9 H 2.794243 3.866647 2.807305 3.868118 2.217778 10 H 3.474736 4.286254 4.105375 5.199952 3.868121 11 C 4.046774 4.955618 3.769724 4.520918 3.176429 12 H 4.950185 5.923673 4.610863 5.378115 3.843718 13 H 3.730805 4.558648 3.832166 4.698548 3.462932 14 C 3.801597 4.627930 3.196783 3.679933 2.673979 15 H 3.205428 3.851492 2.669575 3.002551 2.534763 16 H 4.566910 5.397853 3.700516 3.981245 3.033461 6 7 8 9 10 6 C 0.000000 7 H 1.105333 0.000000 8 C 1.335348 2.114609 0.000000 9 H 2.143199 3.115427 1.098472 0.000000 10 H 2.129993 2.464553 1.097730 1.852028 0.000000 11 C 3.801930 4.628358 3.197131 2.674167 3.680380 12 H 4.567567 5.398797 3.701312 3.033798 3.982475 13 H 3.205809 3.852056 2.669283 2.534085 3.002035 14 C 4.046628 4.955277 3.770044 3.177195 4.521274 15 H 3.730176 4.557592 3.831997 3.463476 4.698194 16 H 4.950080 5.923359 4.611541 3.844937 5.379015 11 12 13 14 15 11 C 0.000000 12 H 1.098689 0.000000 13 H 1.099640 1.850526 0.000000 14 C 1.326312 2.131136 2.130858 0.000000 15 H 2.130859 3.120814 2.511740 1.099639 0.000000 16 H 2.131135 2.514207 3.120813 1.098689 1.850524 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3071013 2.0893193 1.5308641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7643549221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000402 -0.000001 0.000080 Rot= 1.000000 0.000001 0.000271 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762668836693E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567778 0.000028536 -0.000176537 2 1 -0.000052558 -0.000006045 -0.000056728 3 6 -0.000304008 -0.000030799 0.000214576 4 1 -0.000024064 -0.000001600 0.000015824 5 1 -0.000022674 0.000003836 0.000054223 6 6 -0.000567181 -0.000024954 -0.000175706 7 1 -0.000052541 0.000006177 -0.000056225 8 6 -0.000303877 0.000032705 0.000213606 9 1 -0.000022606 -0.000003528 0.000053706 10 1 -0.000023973 0.000001757 0.000015868 11 6 0.000832472 -0.000250989 -0.000053198 12 1 -0.000088057 0.000145969 0.000301357 13 1 0.000226347 0.000139253 -0.000298792 14 6 0.000833493 0.000245769 -0.000053704 15 1 0.000225729 -0.000140440 -0.000299186 16 1 -0.000088722 -0.000145646 0.000300917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833493 RMS 0.000253432 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 = 0.000000434 at pt 11 Maximum DWI gradient std dev = 0.196902239 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 10.47281 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590049 0.729597 0.177368 2 1 0 -2.369470 1.189988 0.811632 3 6 0 -0.748134 1.506770 -0.508398 4 1 0 -0.803768 2.602208 -0.464466 5 1 0 0.050126 1.108203 -1.149155 6 6 0 -1.594503 -0.719835 0.177789 7 1 0 -2.376605 -1.175059 0.812481 8 6 0 -0.757534 -1.502565 -0.507711 9 1 0 0.043000 -1.109282 -1.148894 10 1 0 -0.819888 -2.597615 -0.463130 11 6 0 2.232011 -0.669784 0.340465 12 1 0 2.968380 -1.265588 -0.216158 13 1 0 1.487362 -1.260569 0.893427 14 6 0 2.235733 0.656497 0.341046 15 1 0 1.494407 1.250971 0.894517 16 1 0 2.975438 1.248645 -0.215057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105327 0.000000 3 C 1.335325 2.114606 0.000000 4 H 2.129991 2.464592 1.097729 0.000000 5 H 2.143171 3.115417 1.098474 1.852022 0.000000 6 C 1.449439 2.156329 2.478903 3.474726 2.794156 7 H 2.156329 2.365058 3.404239 4.286275 3.866565 8 C 2.478903 3.404239 3.009350 4.105261 2.807112 9 H 2.794154 3.866564 2.807108 3.867895 2.217496 10 H 3.474726 4.286275 4.105261 5.199847 3.867898 11 C 4.073451 4.985416 3.786715 4.535394 3.184466 12 H 4.991483 5.964801 4.645842 5.408383 3.875767 13 H 3.734160 4.570237 3.823704 4.691928 3.442218 14 C 3.829980 4.659824 3.216828 3.697730 2.683583 15 H 3.209361 3.865247 2.657554 2.992371 2.506577 16 H 4.611624 5.442938 3.744017 4.022031 3.074038 6 7 8 9 10 6 C 0.000000 7 H 1.105326 0.000000 8 C 1.335325 2.114606 0.000000 9 H 2.143169 3.115415 1.098473 0.000000 10 H 2.129991 2.464593 1.097729 1.852021 0.000000 11 C 3.830297 4.660197 3.217189 2.683862 3.698159 12 H 4.612261 5.443818 3.744809 3.074455 4.023216 13 H 3.209739 3.865760 2.657312 2.506021 2.991879 14 C 4.073286 4.985029 3.787029 3.185275 4.535721 15 H 3.733516 4.569144 3.823538 3.442805 4.691565 16 H 4.991353 5.964439 4.646491 3.876991 5.409228 11 12 13 14 15 11 C 0.000000 12 H 1.098659 0.000000 13 H 1.099680 1.850573 0.000000 14 C 1.326287 2.131117 2.130804 0.000000 15 H 2.130806 3.120780 2.511550 1.099679 0.000000 16 H 2.131116 2.514243 3.120779 1.098659 1.850571 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194532 2.0623471 1.5148615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6075406931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000399 -0.000001 0.000075 Rot= 1.000000 0.000001 0.000249 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761320997821E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535571 0.000022141 -0.000153430 2 1 -0.000049806 -0.000004512 -0.000046671 3 6 -0.000316085 -0.000024842 0.000171406 4 1 -0.000025244 -0.000001318 0.000012690 5 1 -0.000023373 0.000002594 0.000043056 6 6 -0.000534959 -0.000018784 -0.000152633 7 1 -0.000049781 0.000004649 -0.000046214 8 6 -0.000315926 0.000026830 0.000170547 9 1 -0.000023317 -0.000002305 0.000042594 10 1 -0.000025152 0.000001483 0.000012736 11 6 0.000815370 -0.000235184 -0.000031312 12 1 -0.000090894 0.000136798 0.000276488 13 1 0.000225180 0.000130023 -0.000271658 14 6 0.000816466 0.000230071 -0.000031733 15 1 0.000224596 -0.000131190 -0.000271976 16 1 -0.000091506 -0.000136456 0.000276110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816466 RMS 0.000242696 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 = 0.000000386 at pt 61 Maximum DWI gradient std dev = 0.194615581 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 10.72215 # 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 -1.601426 0.729638 0.174537 2 1 0 -2.384950 1.190063 0.803690 3 6 0 -0.754789 1.506714 -0.505462 4 1 0 -0.810316 2.602158 -0.461605 5 1 0 0.047130 1.108042 -1.141563 6 6 0 -1.605864 -0.719810 0.174973 7 1 0 -2.392026 -1.175051 0.804606 8 6 0 -0.764189 -1.502463 -0.504791 9 1 0 0.039961 -1.109089 -1.141370 10 1 0 -0.826410 -2.597520 -0.460261 11 6 0 2.249216 -0.669825 0.340176 12 1 0 3.003482 -1.265718 -0.191791 13 1 0 1.486993 -1.260477 0.868866 14 6 0 2.252940 0.656431 0.340742 15 1 0 1.494042 1.250905 0.869930 16 1 0 3.010542 1.248531 -0.190719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105321 0.000000 3 C 1.335305 2.114610 0.000000 4 H 2.129991 2.464641 1.097728 0.000000 5 H 2.143139 3.115405 1.098470 1.852010 0.000000 6 C 1.449455 2.156357 2.478856 3.474709 2.794047 7 H 2.156357 2.365125 3.404216 4.286305 3.866467 8 C 2.478856 3.404216 3.009191 4.105107 2.806858 9 H 2.794044 3.866465 2.806854 3.867610 2.217142 10 H 3.474709 4.286305 4.105108 5.199704 3.867614 11 C 4.100412 5.014931 3.804796 4.550766 3.194612 12 H 5.031980 6.004751 4.680744 5.438596 3.908557 13 H 3.739115 4.582721 3.817290 4.686975 3.424166 14 C 3.858643 4.691387 3.238129 3.716606 2.695697 15 H 3.215153 3.880034 2.648468 2.984785 2.481949 16 H 4.655417 5.486675 3.787273 4.062591 3.115390 6 7 8 9 10 6 C 0.000000 7 H 1.105320 0.000000 8 C 1.335305 2.114609 0.000000 9 H 2.143137 3.115403 1.098469 0.000000 10 H 2.129992 2.464642 1.097727 1.852009 0.000000 11 C 3.858942 4.691703 3.238498 2.696060 3.717013 12 H 4.656028 5.487489 3.788055 3.115877 4.063723 13 H 3.215520 3.880491 2.648266 2.481505 2.984308 14 C 4.100230 5.014500 3.805105 3.195465 4.551066 15 H 3.738462 4.581599 3.817132 3.424799 4.686607 16 H 5.031829 6.004345 4.681368 3.909790 5.439390 11 12 13 14 15 11 C 0.000000 12 H 1.098632 0.000000 13 H 1.099713 1.850611 0.000000 14 C 1.326262 2.131094 2.130758 0.000000 15 H 2.130759 3.120745 2.511392 1.099712 0.000000 16 H 2.131093 2.514259 3.120744 1.098632 1.850609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306491 2.0350868 1.4988234 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4437563896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000394 -0.000001 0.000069 Rot= 1.000000 0.000001 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760039930929E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503663 0.000016710 -0.000132015 2 1 -0.000047000 -0.000003243 -0.000037879 3 6 -0.000322738 -0.000019694 0.000133564 4 1 -0.000025972 -0.000001073 0.000009912 5 1 -0.000023818 0.000001646 0.000033501 6 6 -0.000503044 -0.000013582 -0.000131259 7 1 -0.000046963 0.000003387 -0.000037468 8 6 -0.000322547 0.000021729 0.000132837 9 1 -0.000023777 -0.000001376 0.000033094 10 1 -0.000025879 0.000001244 0.000009962 11 6 0.000792813 -0.000220739 -0.000012882 12 1 -0.000092626 0.000128221 0.000253836 13 1 0.000222474 0.000121852 -0.000247654 14 6 0.000794029 0.000215779 -0.000013190 15 1 0.000221911 -0.000122974 -0.000247895 16 1 -0.000093201 -0.000127885 0.000253534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794029 RMS 0.000231997 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 = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191668620 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 10.97150 # 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 -1.612607 0.729679 0.171963 2 1 0 -2.399580 1.190145 0.796756 3 6 0 -0.761951 1.506643 -0.503096 4 1 0 -0.817341 2.602095 -0.459290 5 1 0 0.042984 1.107858 -1.135288 6 6 0 -1.617028 -0.719786 0.172414 7 1 0 -2.406598 -1.175055 0.797736 8 6 0 -0.771350 -1.502343 -0.502439 9 1 0 0.035777 -1.108867 -1.135161 10 1 0 -0.833406 -2.597410 -0.457934 11 6 0 2.266745 -0.669868 0.340215 12 1 0 3.037692 -1.265838 -0.167144 13 1 0 1.488117 -1.260400 0.844646 14 6 0 2.270474 0.656365 0.340770 15 1 0 1.495177 1.250846 0.845691 16 1 0 3.044761 1.248414 -0.166093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105315 0.000000 3 C 1.335288 2.114619 0.000000 4 H 2.129994 2.464698 1.097726 0.000000 5 H 2.143107 3.115394 1.098461 1.851993 0.000000 6 C 1.449471 2.156392 2.478801 3.474686 2.793923 7 H 2.156392 2.365211 3.404194 4.286341 3.866359 8 C 2.478801 3.404193 3.009001 4.104923 2.806562 9 H 2.793921 3.866357 2.806558 3.867280 2.216737 10 H 3.474686 4.286341 4.104924 5.199531 3.867283 11 C 4.127519 5.044072 3.823791 4.566896 3.206639 12 H 5.071723 6.043582 4.715592 5.468779 3.942082 13 H 3.745318 4.595830 3.812577 4.683402 3.408400 14 C 3.887440 4.722525 3.260473 3.736384 2.710037 15 H 3.222398 3.895537 2.641834 2.979360 2.460404 16 H 4.698346 5.529134 3.830315 4.102956 3.157493 6 7 8 9 10 6 C 0.000000 7 H 1.105315 0.000000 8 C 1.335288 2.114618 0.000000 9 H 2.143105 3.115392 1.098460 0.000000 10 H 2.129995 2.464699 1.097726 1.851992 0.000000 11 C 3.887717 4.722783 3.260844 2.710475 3.736763 12 H 4.698925 5.529877 3.831079 3.158036 4.104028 13 H 3.222745 3.895933 2.641660 2.460059 2.978889 14 C 4.127324 5.043602 3.824097 3.207536 4.567171 15 H 3.744664 4.594687 3.812434 3.409086 4.683034 16 H 5.071556 6.043136 4.716196 3.943331 5.469526 11 12 13 14 15 11 C 0.000000 12 H 1.098614 0.000000 13 H 1.099745 1.850657 0.000000 14 C 1.326239 2.131072 2.130719 0.000000 15 H 2.130720 3.120719 2.511256 1.099745 0.000000 16 H 2.131071 2.514263 3.120719 1.098614 1.850655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407552 2.0077607 1.4828431 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2747096627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000388 -0.000001 0.000061 Rot= 1.000000 0.000001 0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758822046867E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471998 0.000012299 -0.000112460 2 1 -0.000044078 -0.000002233 -0.000030312 3 6 -0.000324572 -0.000015360 0.000101312 4 1 -0.000026253 -0.000000862 0.000007567 5 1 -0.000024064 0.000000925 0.000025394 6 6 -0.000471374 -0.000009397 -0.000111734 7 1 -0.000044027 0.000002378 -0.000029941 8 6 -0.000324364 0.000017407 0.000100704 9 1 -0.000024039 -0.000000674 0.000025034 10 1 -0.000026159 0.000001034 0.000007623 11 6 0.000765374 -0.000210690 0.000001694 12 1 -0.000096613 0.000122138 0.000236075 13 1 0.000221581 0.000116350 -0.000229073 14 6 0.000766743 0.000205921 0.000001510 15 1 0.000221019 -0.000117427 -0.000229243 16 1 -0.000097176 -0.000121810 0.000235849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766743 RMS 0.000221837 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 = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191165344 at pt 68 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 11.22087 # 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 -1.623560 0.729718 0.169649 2 1 0 -2.413370 1.190231 0.790806 3 6 0 -0.769540 1.506563 -0.501257 4 1 0 -0.824757 2.602024 -0.457468 5 1 0 0.037810 1.107662 -1.130267 6 6 0 -1.627963 -0.719761 0.170116 7 1 0 -2.420331 -1.175068 0.791853 8 6 0 -0.778936 -1.502213 -0.500612 9 1 0 0.030564 -1.108628 -1.130204 10 1 0 -0.840792 -2.597289 -0.456099 11 6 0 2.284485 -0.669912 0.340537 12 1 0 3.071141 -1.265955 -0.142000 13 1 0 1.490377 -1.260331 0.820453 14 6 0 2.288222 0.656299 0.341084 15 1 0 1.497454 1.250791 0.821485 16 1 0 3.078225 1.248297 -0.140964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105310 0.000000 3 C 1.335273 2.114632 0.000000 4 H 2.129998 2.464759 1.097725 0.000000 5 H 2.143075 3.115384 1.098448 1.851971 0.000000 6 C 1.449485 2.156430 2.478740 3.474659 2.793791 7 H 2.156430 2.365310 3.404173 4.286384 3.866246 8 C 2.478740 3.404172 3.008790 4.104719 2.806240 9 H 2.793789 3.866245 2.806237 3.866922 2.216302 10 H 3.474659 4.286383 4.104719 5.199338 3.866925 11 C 4.154633 5.072742 3.843530 4.583640 3.220339 12 H 5.110778 6.081351 4.750447 5.498982 3.976409 13 H 3.752391 4.609270 3.809179 4.680888 3.394503 14 C 3.916225 4.753136 3.283655 3.756882 2.726345 15 H 3.230655 3.911413 2.637105 2.975603 2.441390 16 H 4.740484 5.570385 3.873217 4.143190 3.200410 6 7 8 9 10 6 C 0.000000 7 H 1.105309 0.000000 8 C 1.335273 2.114632 0.000000 9 H 2.143073 3.115382 1.098447 0.000000 10 H 2.129999 2.464760 1.097725 1.851970 0.000000 11 C 3.916475 4.753332 3.284022 2.726849 3.757229 12 H 4.741025 5.571051 3.873953 3.201000 4.144192 13 H 3.230975 3.911742 2.636949 2.441133 2.975129 14 C 4.154429 5.072236 3.843837 3.221285 4.583892 15 H 3.751744 4.608114 3.809057 3.395249 4.680527 16 H 5.110600 6.080870 4.751036 3.977679 5.499686 11 12 13 14 15 11 C 0.000000 12 H 1.098607 0.000000 13 H 1.099782 1.850719 0.000000 14 C 1.326217 2.131055 2.130686 0.000000 15 H 2.130687 3.120706 2.511132 1.099782 0.000000 16 H 2.131054 2.514263 3.120705 1.098607 1.850717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498480 1.9805727 1.4670066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1021380159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000380 -0.000001 0.000053 Rot= 1.000000 0.000001 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757663861606E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440608 0.000008768 -0.000094481 2 1 -0.000041037 -0.000001435 -0.000023751 3 6 -0.000322752 -0.000011711 0.000073747 4 1 -0.000026182 -0.000000681 0.000005599 5 1 -0.000024179 0.000000369 0.000018449 6 6 -0.000439977 -0.000006087 -0.000093772 7 1 -0.000040972 0.000001580 -0.000023414 8 6 -0.000322544 0.000013737 0.000073237 9 1 -0.000024172 -0.000000135 0.000018130 10 1 -0.000026087 0.000000853 0.000005659 11 6 0.000734362 -0.000206129 0.000012904 12 1 -0.000104658 0.000119265 0.000223635 13 1 0.000224358 0.000114037 -0.000216075 14 6 0.000735904 0.000201582 0.000012844 15 1 0.000223777 -0.000115085 -0.000216186 16 1 -0.000105234 -0.000118930 0.000223477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735904 RMS 0.000212493 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 = 0.000000318 at pt 15 Maximum DWI gradient std dev = 0.194915271 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 11.47024 # 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 -1.634247 0.729755 0.167607 2 1 0 -2.426309 1.190320 0.785844 3 6 0 -0.777489 1.506478 -0.499916 4 1 0 -0.832496 2.601947 -0.456098 5 1 0 0.031687 1.107462 -1.126472 6 6 0 -1.638633 -0.719737 0.168091 7 1 0 -2.433213 -1.175088 0.786957 8 6 0 -0.786882 -1.502075 -0.499282 9 1 0 0.024404 -1.108381 -1.126472 10 1 0 -0.848501 -2.597162 -0.454712 11 6 0 2.302338 -0.669956 0.341103 12 1 0 3.103931 -1.266072 -0.116104 13 1 0 1.493475 -1.260264 0.795956 14 6 0 2.306087 0.656234 0.341646 15 1 0 1.500575 1.250736 0.796983 16 1 0 3.111038 1.248182 -0.115076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105305 0.000000 3 C 1.335260 2.114649 0.000000 4 H 2.130003 2.464822 1.097724 0.000000 5 H 2.143044 3.115375 1.098431 1.851944 0.000000 6 C 1.449499 2.156471 2.478676 3.474630 2.793656 7 H 2.156472 2.365419 3.404154 4.286429 3.866132 8 C 2.478676 3.404154 3.008568 4.104503 2.805906 9 H 2.793655 3.866131 2.805903 3.866550 2.215855 10 H 3.474630 4.286429 4.104503 5.199133 3.866552 11 C 4.181626 5.100836 3.863873 4.600877 3.235560 12 H 5.149189 6.118082 4.785370 5.529251 4.011632 13 H 3.760006 4.622788 3.806760 4.679151 3.382112 14 C 3.944861 4.783109 3.307504 3.777949 2.744426 15 H 3.239544 3.927365 2.633805 2.973080 2.424425 16 H 4.781883 5.610456 3.916052 4.183353 3.244245 6 7 8 9 10 6 C 0.000000 7 H 1.105305 0.000000 8 C 1.335260 2.114649 0.000000 9 H 2.143042 3.115372 1.098430 0.000000 10 H 2.130004 2.464823 1.097724 1.851943 0.000000 11 C 3.945081 4.783241 3.307862 2.744991 3.778258 12 H 4.782380 5.611039 3.916752 3.244872 4.184277 13 H 3.239828 3.927622 2.633655 2.424246 2.972594 14 C 4.181416 5.100295 3.864184 3.236559 4.601108 15 H 3.759375 4.621625 3.806669 3.382926 4.678805 16 H 5.149006 6.117567 4.785949 4.012932 5.529916 11 12 13 14 15 11 C 0.000000 12 H 1.098609 0.000000 13 H 1.099825 1.850798 0.000000 14 C 1.326196 2.131044 2.130658 0.000000 15 H 2.130659 3.120704 2.511010 1.099824 0.000000 16 H 2.131044 2.514264 3.120704 1.098609 1.850796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579798 1.9536865 1.4513850 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9275187695 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000371 -0.000001 0.000045 Rot= 1.000000 0.000001 0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756562154835E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409565 0.000005936 -0.000077705 2 1 -0.000037874 -0.000000807 -0.000017961 3 6 -0.000318452 -0.000008630 0.000049676 4 1 -0.000025864 -0.000000527 0.000003909 5 1 -0.000024253 -0.000000057 0.000012410 6 6 -0.000408926 -0.000003470 -0.000076999 7 1 -0.000037790 0.000000950 -0.000017647 8 6 -0.000318260 0.000010616 0.000049238 9 1 -0.000024269 0.000000274 0.000012121 10 1 -0.000025769 0.000000697 0.000003975 11 6 0.000701109 -0.000206857 0.000021550 12 1 -0.000117273 0.000119521 0.000215666 13 1 0.000231427 0.000114748 -0.000207670 14 6 0.000702833 0.000202550 0.000021603 15 1 0.000230809 -0.000115788 -0.000207732 16 1 -0.000117884 -0.000119155 0.000215565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702833 RMS 0.000204133 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 = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203789348 at pt 137 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 11.71962 # 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 -1.644632 0.729791 0.165852 2 1 0 -2.438365 1.190409 0.781894 3 6 0 -0.785754 1.506391 -0.499063 4 1 0 -0.840510 2.601868 -0.455160 5 1 0 0.024661 1.107265 -1.123908 6 6 0 -1.649000 -0.719713 0.166354 7 1 0 -2.445210 -1.175114 0.783078 8 6 0 -0.795143 -1.501935 -0.498439 9 1 0 0.017340 -1.108132 -1.123973 10 1 0 -0.856482 -2.597032 -0.453755 11 6 0 2.320224 -0.670001 0.341887 12 1 0 3.136116 -1.266191 -0.089210 13 1 0 1.497198 -1.260196 0.770860 14 6 0 2.323989 0.656170 0.342429 15 1 0 1.504328 1.250679 0.771888 16 1 0 3.143252 1.248071 -0.088183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105300 0.000000 3 C 1.335250 2.114668 0.000000 4 H 2.130010 2.464886 1.097723 0.000000 5 H 2.143014 3.115364 1.098411 1.851914 0.000000 6 C 1.449511 2.156514 2.478612 3.474599 2.793522 7 H 2.156515 2.365533 3.404137 4.286477 3.866020 8 C 2.478612 3.404137 3.008341 4.104283 2.805569 9 H 2.793521 3.866019 2.805567 3.866176 2.215409 10 H 3.474600 4.286477 4.104283 5.198925 3.866178 11 C 4.208384 5.128246 3.884711 4.618512 3.252205 12 H 5.186959 6.153742 4.820399 5.559618 4.047844 13 H 3.767914 4.636188 3.805072 4.677984 3.370961 14 C 3.973229 4.812334 3.331889 3.799466 2.764152 15 H 3.248777 3.943167 2.631573 2.971468 2.409154 16 H 4.822549 5.649320 3.958868 4.223482 3.289097 6 7 8 9 10 6 C 0.000000 7 H 1.105300 0.000000 8 C 1.335250 2.114667 0.000000 9 H 2.143012 3.115362 1.098409 0.000000 10 H 2.130010 2.464886 1.097723 1.851912 0.000000 11 C 3.973414 4.812396 3.332233 2.764775 3.799731 12 H 4.822995 5.649812 3.959525 3.289754 4.224319 13 H 3.249016 3.943344 2.631422 2.409044 2.970963 14 C 4.208170 5.127673 3.885031 3.253264 4.618726 15 H 3.767306 4.635024 3.805021 3.371856 4.677660 16 H 5.186775 6.153196 4.820975 4.049183 5.560246 11 12 13 14 15 11 C 0.000000 12 H 1.098620 0.000000 13 H 1.099873 1.850894 0.000000 14 C 1.326177 2.131041 2.130632 0.000000 15 H 2.130633 3.120713 2.510885 1.099872 0.000000 16 H 2.131041 2.514272 3.120713 1.098620 1.850892 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651665 1.9272271 1.4360366 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7520083418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000360 -0.000001 0.000036 Rot= 1.000000 0.000001 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755513892861E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000378909 0.000003685 -0.000061830 2 1 -0.000034570 -0.000000327 -0.000012782 3 6 -0.000312591 -0.000006072 0.000028106 4 1 -0.000025389 -0.000000401 0.000002407 5 1 -0.000024383 -0.000000363 0.000007115 6 6 -0.000378258 -0.000001429 -0.000061115 7 1 -0.000034465 0.000000466 -0.000012488 8 6 -0.000312427 0.000008003 0.000027719 9 1 -0.000024427 0.000000563 0.000006853 10 1 -0.000025293 0.000000567 0.000002476 11 6 0.000666623 -0.000212175 0.000028357 12 1 -0.000134291 0.000122490 0.000210903 13 1 0.000242733 0.000118056 -0.000202533 14 6 0.000668542 0.000208118 0.000028517 15 1 0.000242060 -0.000119111 -0.000202555 16 1 -0.000134956 -0.000122071 0.000210850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668542 RMS 0.000196880 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 = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217757439 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 11.96900 # 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 -1.654673 0.729825 0.164405 2 1 0 -2.449490 1.190497 0.779001 3 6 0 -0.794302 1.506306 -0.498700 4 1 0 -0.848763 2.601790 -0.454650 5 1 0 0.016756 1.107074 -1.122603 6 6 0 -1.659021 -0.719690 0.164926 7 1 0 -2.456272 -1.175143 0.780260 8 6 0 -0.803688 -1.501795 -0.498086 9 1 0 0.009392 -1.107886 -1.122736 10 1 0 -0.864703 -2.596902 -0.453224 11 6 0 2.338073 -0.670046 0.342872 12 1 0 3.167692 -1.266315 -0.061105 13 1 0 1.501411 -1.260121 0.744923 14 6 0 2.341856 0.656108 0.343417 15 1 0 1.508578 1.250618 0.745959 16 1 0 3.174864 1.247966 -0.060073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.335241 2.114688 0.000000 4 H 2.130017 2.464949 1.097722 0.000000 5 H 2.142984 3.115354 1.098388 1.851881 0.000000 6 C 1.449522 2.156558 2.478548 3.474569 2.793390 7 H 2.156558 2.365650 3.404123 4.286527 3.865911 8 C 2.478548 3.404123 3.008116 4.104063 2.805236 9 H 2.793390 3.865911 2.805235 3.865808 2.214972 10 H 3.474569 4.286527 4.104063 5.198717 3.865808 11 C 4.234797 5.154861 3.905960 4.636473 3.270212 12 H 5.224044 6.188250 4.855544 5.590083 4.085114 13 H 3.775944 4.649334 3.803947 4.677249 3.360873 14 C 4.001215 4.840692 3.356707 3.821341 2.785440 15 H 3.258157 3.958662 2.630172 2.970553 2.395342 16 H 4.862436 5.686889 4.001676 4.263579 3.335036 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335241 2.114687 0.000000 9 H 2.142983 3.115352 1.098386 0.000000 10 H 2.130018 2.464949 1.097722 1.851879 0.000000 11 C 4.001361 4.840679 3.357034 2.786120 3.821559 12 H 4.862823 5.687282 4.002282 3.335718 4.264320 13 H 3.258343 3.958753 2.630012 2.395297 2.970023 14 C 4.234584 5.154255 3.906292 3.271340 4.636672 15 H 3.775367 4.648174 3.803945 3.361862 4.676955 16 H 5.223863 6.187674 4.856122 4.086502 5.590677 11 12 13 14 15 11 C 0.000000 12 H 1.098636 0.000000 13 H 1.099926 1.851003 0.000000 14 C 1.326159 2.131045 2.130607 0.000000 15 H 2.130608 3.120731 2.510749 1.099925 0.000000 16 H 2.131045 2.514292 3.120731 1.098637 1.851001 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3713916 1.9012914 1.4210105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5764993112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000348 -0.000001 0.000027 Rot= 1.000000 0.000001 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754516194475E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348656 0.000001978 -0.000046738 2 1 -0.000031083 0.000000010 -0.000008151 3 6 -0.000305757 -0.000004064 0.000008451 4 1 -0.000024810 -0.000000305 0.000001025 5 1 -0.000024668 -0.000000546 0.000002501 6 6 -0.000347984 0.000000068 -0.000046001 7 1 -0.000030948 0.000000124 -0.000007870 8 6 -0.000305630 0.000005935 0.000008096 9 1 -0.000024750 0.000000729 0.000002258 10 1 -0.000024711 0.000000469 0.000001100 11 6 0.000631526 -0.000221279 0.000033830 12 1 -0.000155297 0.000127702 0.000208098 13 1 0.000257946 0.000123502 -0.000199396 14 6 0.000633652 0.000217474 0.000034096 15 1 0.000257202 -0.000124592 -0.000199384 16 1 -0.000156033 -0.000127207 0.000208085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633652 RMS 0.000190831 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 = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236551303 at pt 136 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 12.21837 # 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 -1.664328 0.729858 0.163287 2 1 0 -2.459628 1.190582 0.777214 3 6 0 -0.803108 1.506222 -0.498838 4 1 0 -0.857232 2.601715 -0.454579 5 1 0 0.007982 1.106893 -1.122591 6 6 0 -1.668656 -0.719668 0.163830 7 1 0 -2.466341 -1.175176 0.778554 8 6 0 -0.812493 -1.501657 -0.498233 9 1 0 0.000571 -1.107646 -1.122796 10 1 0 -0.873137 -2.596773 -0.453127 11 6 0 2.355821 -0.670091 0.344047 12 1 0 3.198604 -1.266446 -0.031619 13 1 0 1.506046 -1.260038 0.717958 14 6 0 2.359626 0.656047 0.344599 15 1 0 1.513255 1.250551 0.719009 16 1 0 3.205818 1.247869 -0.030574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.335234 2.114709 0.000000 4 H 2.130026 2.465011 1.097721 0.000000 5 H 2.142956 3.115343 1.098362 1.851845 0.000000 6 C 1.449533 2.156602 2.478485 3.474539 2.793263 7 H 2.156602 2.365768 3.404111 4.286578 3.865807 8 C 2.478486 3.404111 3.007894 4.103848 2.804912 9 H 2.793264 3.865808 2.804912 3.865449 2.214551 10 H 3.474540 4.286578 4.103847 5.198512 3.865449 11 C 4.260766 5.180568 3.927547 4.654699 3.289535 12 H 5.260354 6.221478 4.890775 5.620620 4.123472 13 H 3.783995 4.662147 3.803285 4.676864 3.351742 14 C 4.028713 4.868068 3.381874 3.843498 2.808227 15 H 3.267565 3.973761 2.629459 2.970212 2.382850 16 H 4.901452 5.723030 4.044441 4.303609 3.382089 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335234 2.114708 0.000000 9 H 2.142954 3.115341 1.098360 0.000000 10 H 2.130026 2.465011 1.097721 1.851842 0.000000 11 C 4.028815 4.867972 3.382181 2.808965 3.843664 12 H 4.901774 5.723313 4.044990 3.382794 4.304243 13 H 3.267689 3.973755 2.629282 2.382867 2.969648 14 C 4.260554 5.179927 3.927898 3.290744 4.654885 15 H 3.783456 4.660995 3.803344 3.352842 4.676608 16 H 5.260180 6.220870 4.891361 4.124925 5.621182 11 12 13 14 15 11 C 0.000000 12 H 1.098658 0.000000 13 H 1.099984 1.851124 0.000000 14 C 1.326143 2.131057 2.130581 0.000000 15 H 2.130582 3.120756 2.510599 1.099982 0.000000 16 H 2.131057 2.514326 3.120756 1.098658 1.851122 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766181 1.8759584 1.4063504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4017051611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000334 -0.000001 0.000017 Rot= 1.000000 0.000001 0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753566403178E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.13D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318788 0.000000848 -0.000032458 2 1 -0.000027359 0.000000196 -0.000004086 3 6 -0.000298248 -0.000002695 -0.000009499 4 1 -0.000024156 -0.000000244 -0.000000270 5 1 -0.000025189 -0.000000594 -0.000001419 6 6 -0.000318096 0.000000991 -0.000031702 7 1 -0.000027192 -0.000000067 -0.000003826 8 6 -0.000298156 0.000004505 -0.000009830 9 1 -0.000025307 0.000000758 -0.000001630 10 1 -0.000024059 0.000000405 -0.000000195 11 6 0.000596110 -0.000233449 0.000038254 12 1 -0.000179832 0.000134731 0.000206155 13 1 0.000276654 0.000130679 -0.000197154 14 6 0.000598458 0.000229898 0.000038602 15 1 0.000275818 -0.000131816 -0.000197115 16 1 -0.000180659 -0.000134147 0.000206174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598458 RMS 0.000186057 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 = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259766503 at pt 135 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 12.46774 # 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 -1.673557 0.729889 0.162518 2 1 0 -2.468723 1.190666 0.776574 3 6 0 -0.812151 1.506142 -0.499486 4 1 0 -0.865895 2.601641 -0.454957 5 1 0 -0.001648 1.106722 -1.123897 6 6 0 -1.677864 -0.719647 0.163084 7 1 0 -2.475365 -1.175212 0.778000 8 6 0 -0.821534 -1.501522 -0.498890 9 1 0 -0.009110 -1.107413 -1.124176 10 1 0 -0.881765 -2.596647 -0.453477 11 6 0 2.373407 -0.670135 0.345403 12 1 0 3.228751 -1.266586 -0.000626 13 1 0 1.511084 -1.259943 0.689826 14 6 0 2.377237 0.655988 0.345965 15 1 0 1.518341 1.250477 0.690896 16 1 0 3.236012 1.247781 0.000437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105292 0.000000 3 C 1.335230 2.114731 0.000000 4 H 2.130035 2.465072 1.097720 0.000000 5 H 2.142929 3.115332 1.098335 1.851807 0.000000 6 C 1.449542 2.156646 2.478425 3.474510 2.793141 7 H 2.156646 2.365887 3.404102 4.286630 3.865709 8 C 2.478426 3.404102 3.007678 4.103638 2.804600 9 H 2.793143 3.865710 2.804601 3.865103 2.214148 10 H 3.474511 4.286630 4.103638 5.198313 3.865101 11 C 4.286191 5.205258 3.949405 4.673133 3.310129 12 H 5.295767 6.253266 4.926029 5.651170 4.162908 13 H 3.792021 4.674599 3.803039 4.676792 3.343509 14 C 4.055619 4.894348 3.407308 3.865870 2.832446 15 H 3.276951 3.988433 2.629366 2.970388 2.371604 16 H 4.939469 5.757574 4.087089 4.343497 3.430229 6 7 8 9 10 6 C 0.000000 7 H 1.105292 0.000000 8 C 1.335230 2.114730 0.000000 9 H 2.142928 3.115331 1.098333 0.000000 10 H 2.130035 2.465071 1.097720 1.851805 0.000000 11 C 4.055674 4.894163 3.407592 2.833243 3.865980 12 H 4.939717 5.757738 4.087574 3.430954 4.344016 13 H 3.277006 3.988324 2.629166 2.371679 2.969789 14 C 4.285984 5.204584 3.949780 3.311428 4.673311 15 H 3.791530 4.673461 3.803169 3.344733 4.676586 16 H 5.295602 6.252626 4.926629 4.164435 5.651703 11 12 13 14 15 11 C 0.000000 12 H 1.098682 0.000000 13 H 1.100046 1.851255 0.000000 14 C 1.326128 2.131077 2.130551 0.000000 15 H 2.130552 3.120786 2.510430 1.100044 0.000000 16 H 2.131077 2.514378 3.120787 1.098683 1.851252 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3808017 1.8512946 1.3920957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.2282269732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000319 -0.000001 0.000006 Rot= 1.000000 0.000001 0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.752662248802E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.16D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000289286 0.000000360 -0.000019181 2 1 -0.000023346 0.000000217 -0.000000640 3 6 -0.000290141 -0.000002059 -0.000025668 4 1 -0.000023432 -0.000000224 -0.000001476 5 1 -0.000025994 -0.000000493 -0.000004588 6 6 -0.000288576 0.000001263 -0.000018406 7 1 -0.000023134 -0.000000090 -0.000000401 8 6 -0.000290086 0.000003813 -0.000025981 9 1 -0.000026166 0.000000641 -0.000004772 10 1 -0.000023331 0.000000382 -0.000001399 11 6 0.000560452 -0.000248039 0.000041739 12 1 -0.000207427 0.000143212 0.000204101 13 1 0.000298362 0.000139205 -0.000194849 14 6 0.000563015 0.000244741 0.000042176 15 1 0.000297436 -0.000140420 -0.000194795 16 1 -0.000208345 -0.000142509 0.000204140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563015 RMS 0.000182577 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 = 0.000000433 at pt 19 Maximum DWI gradient std dev = 0.289164758 at pt 90 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 12.71711 # 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 -1.682323 0.729918 0.162111 2 1 0 -2.476733 1.190746 0.777105 3 6 0 -0.821406 1.506065 -0.500646 4 1 0 -0.874734 2.601571 -0.455795 5 1 0 -0.012114 1.106561 -1.126524 6 6 0 -1.686607 -0.719627 0.162701 7 1 0 -2.483296 -1.175250 0.778625 8 6 0 -0.830788 -1.501389 -0.500059 9 1 0 -0.019634 -1.107188 -1.126884 10 1 0 -0.890566 -2.596524 -0.454284 11 6 0 2.390775 -0.670179 0.346931 12 1 0 3.257996 -1.266735 0.031957 13 1 0 1.516549 -1.259834 0.660428 14 6 0 2.394634 0.655930 0.347506 15 1 0 1.523860 1.250394 0.661524 16 1 0 3.265312 1.247703 0.033044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105290 0.000000 3 C 1.335227 2.114754 0.000000 4 H 2.130046 2.465132 1.097719 0.000000 5 H 2.142904 3.115323 1.098308 1.851768 0.000000 6 C 1.449551 2.156690 2.478368 3.474483 2.793025 7 H 2.156690 2.366006 3.404096 4.286682 3.865617 8 C 2.478369 3.404097 3.007470 4.103435 2.804299 9 H 2.793027 3.865619 2.804301 3.864770 2.213762 10 H 3.474484 4.286683 4.103434 5.198119 3.864767 11 C 4.310981 5.228836 3.971465 4.691723 3.331929 12 H 5.330133 6.283436 4.961210 5.681650 4.203360 13 H 3.800029 4.686711 3.803200 4.677033 3.336141 14 C 4.081841 4.919430 3.432929 3.888389 2.858018 15 H 3.286324 4.002707 2.629882 2.971083 2.361572 16 H 4.976329 5.790333 4.129508 4.383138 3.479374 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335227 2.114753 0.000000 9 H 2.142903 3.115321 1.098306 0.000000 10 H 2.130046 2.465131 1.097720 1.851766 0.000000 11 C 4.081842 4.919149 3.433187 2.858877 3.888438 12 H 4.976497 5.790364 4.129922 3.480118 4.383530 13 H 3.286300 4.002485 2.629653 2.361703 2.970442 14 C 4.310781 5.228124 3.971869 3.333331 4.691893 15 H 3.799593 4.685591 3.803414 3.337509 4.676886 16 H 5.329981 6.282761 4.961829 4.204975 5.682156 11 12 13 14 15 11 C 0.000000 12 H 1.098708 0.000000 13 H 1.100111 1.851394 0.000000 14 C 1.326115 2.131105 2.130518 0.000000 15 H 2.130518 3.120820 2.510239 1.100109 0.000000 16 H 2.131106 2.514449 3.120821 1.098709 1.851391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3839001 1.8273574 1.3782819 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.0565847567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000304 -0.000001 -0.000004 Rot= 1.000000 0.000001 0.000145 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.751802064734E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=2.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.62D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.13D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260159 0.000000567 -0.000007152 2 1 -0.000019032 0.000000063 0.000002101 3 6 -0.000281328 -0.000002235 -0.000039784 4 1 -0.000022630 -0.000000247 -0.000002584 5 1 -0.000027080 -0.000000241 -0.000006937 6 6 -0.000259423 0.000000841 -0.000006353 7 1 -0.000018770 0.000000061 0.000002310 8 6 -0.000281307 0.000003934 -0.000040093 9 1 -0.000027310 0.000000371 -0.000007081 10 1 -0.000022525 0.000000403 -0.000002507 11 6 0.000524427 -0.000264485 0.000044288 12 1 -0.000237590 0.000152812 0.000201079 13 1 0.000322576 0.000148768 -0.000191649 14 6 0.000527235 0.000261438 0.000044808 15 1 0.000321538 -0.000150065 -0.000191581 16 1 -0.000238622 -0.000151986 0.000201136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527235 RMS 0.000180360 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 = 0.000000476 at pt 21 Maximum DWI gradient std dev = 0.338469363 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 12.96647 # 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 -1.690599 0.729945 0.162071 2 1 0 -2.483631 1.190822 0.778803 3 6 0 -0.830847 1.505992 -0.502312 4 1 0 -0.883727 2.601504 -0.457097 5 1 0 -0.023380 1.106410 -1.130445 6 6 0 -1.694858 -0.719608 0.162689 7 1 0 -2.490109 -1.175292 0.780423 8 6 0 -0.840231 -1.501261 -0.501735 9 1 0 -0.030964 -1.106969 -1.130890 10 1 0 -0.899521 -2.596404 -0.455551 11 6 0 2.407870 -0.670222 0.348619 12 1 0 3.286177 -1.266895 0.066165 13 1 0 1.522498 -1.259711 0.629708 14 6 0 2.411762 0.655875 0.349210 15 1 0 1.529871 1.250302 0.630837 16 1 0 3.293555 1.247636 0.067284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105290 0.000000 3 C 1.335226 2.114777 0.000000 4 H 2.130057 2.465191 1.097719 0.000000 5 H 2.142882 3.115315 1.098280 1.851728 0.000000 6 C 1.449559 2.156734 2.478313 3.474457 2.792915 7 H 2.156734 2.366123 3.404092 4.286736 3.865531 8 C 2.478314 3.404093 3.007267 4.103238 2.804009 9 H 2.792918 3.865534 2.804013 3.864450 2.213392 10 H 3.474458 4.286737 4.103237 5.197931 3.864445 11 C 4.335057 5.251222 3.993656 4.710412 3.354852 12 H 5.363289 6.311807 4.996194 5.711953 4.244717 13 H 3.808072 4.698555 3.803790 4.677611 3.329626 14 C 4.107295 4.943237 3.458656 3.910990 2.884835 15 H 3.295745 4.016669 2.631044 2.972339 2.352744 16 H 5.011864 5.821114 4.171556 4.422399 3.529385 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335226 2.114777 0.000000 9 H 2.142881 3.115314 1.098278 0.000000 10 H 2.130057 2.465189 1.097719 1.851726 0.000000 11 C 4.107237 4.942848 3.458885 2.885759 3.910972 12 H 5.011941 5.820999 4.171891 3.530147 4.422652 13 H 3.295634 4.016324 2.630779 2.352931 2.971652 14 C 4.334867 5.250471 3.994095 3.356371 4.710579 15 H 3.807700 4.697458 3.804102 3.331158 4.677534 16 H 5.363154 6.311094 4.996839 4.246435 5.712432 11 12 13 14 15 11 C 0.000000 12 H 1.098736 0.000000 13 H 1.100178 1.851538 0.000000 14 C 1.326103 2.131141 2.130479 0.000000 15 H 2.130479 3.120856 2.510024 1.100176 0.000000 16 H 2.131142 2.514542 3.120858 1.098737 1.851535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3858837 1.8041935 1.3649384 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.8872246854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000287 -0.000001 -0.000015 Rot= 1.000000 0.000001 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750985027302E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.47D-09 Max=7.11D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231440 0.000001477 0.000003361 2 1 -0.000014461 -0.000000262 0.000004058 3 6 -0.000271576 -0.000003234 -0.000051500 4 1 -0.000021737 -0.000000310 -0.000003573 5 1 -0.000028375 0.000000154 -0.000008405 6 6 -0.000230682 -0.000000293 0.000004170 7 1 -0.000014137 0.000000385 0.000004236 8 6 -0.000271576 0.000004887 -0.000051793 9 1 -0.000028676 -0.000000042 -0.000008512 10 1 -0.000021625 0.000000464 -0.000003495 11 6 0.000487866 -0.000282216 0.000045839 12 1 -0.000269757 0.000163214 0.000196298 13 1 0.000348660 0.000159028 -0.000186782 14 6 0.000490920 0.000279421 0.000046441 15 1 0.000347505 -0.000160425 -0.000186709 16 1 -0.000270910 -0.000162248 0.000196365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490920 RMS 0.000179303 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 = 0.000000521 at pt 21 Maximum DWI gradient std dev = 0.374330116 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 13.21582 # 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 -1.698366 0.729970 0.162394 2 1 0 -2.489415 1.190895 0.781633 3 6 0 -0.840446 1.505922 -0.504465 4 1 0 -0.892855 2.601439 -0.458855 5 1 0 -0.035394 1.106268 -1.135596 6 6 0 -1.702598 -0.719590 0.163041 7 1 0 -2.495797 -1.175336 0.783363 8 6 0 -0.849832 -1.501135 -0.503897 9 1 0 -0.043050 -1.106756 -1.136135 10 1 0 -0.908608 -2.596286 -0.457271 11 6 0 2.424648 -0.670264 0.350450 12 1 0 3.313118 -1.267065 0.101990 13 1 0 1.529019 -1.259572 0.597649 14 6 0 2.428576 0.655823 0.351061 15 1 0 1.536459 1.250200 0.598816 16 1 0 3.320565 1.247580 0.103147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105291 0.000000 3 C 1.335226 2.114802 0.000000 4 H 2.130069 2.465248 1.097718 0.000000 5 H 2.142862 3.115309 1.098253 1.851689 0.000000 6 C 1.449566 2.156778 2.478260 3.474431 2.792810 7 H 2.156778 2.366241 3.404091 4.286789 3.865451 8 C 2.478262 3.404093 3.007072 4.103047 2.803731 9 H 2.792814 3.865454 2.803736 3.864141 2.213038 10 H 3.474432 4.286791 4.103046 5.197749 3.864135 11 C 4.358356 5.272367 4.015907 4.729149 3.378788 12 H 5.395069 6.338207 5.030839 5.741958 4.286824 13 H 3.816246 4.710249 3.804862 4.678576 3.323962 14 C 4.131918 4.965716 3.484408 3.933610 2.912765 15 H 3.305329 4.030460 2.632927 2.974237 2.345128 16 H 5.045900 5.849738 4.213069 4.461131 3.580072 6 7 8 9 10 6 C 0.000000 7 H 1.105291 0.000000 8 C 1.335226 2.114802 0.000000 9 H 2.142862 3.115308 1.098251 0.000000 10 H 2.130069 2.465247 1.097718 1.851687 0.000000 11 C 4.131794 4.965209 3.484605 2.913760 3.933519 12 H 5.045876 5.849459 4.213316 3.580854 4.461229 13 H 3.305119 4.029979 2.632619 2.345370 2.973497 14 C 4.358178 5.271573 4.016388 3.380440 4.729314 15 H 3.815949 4.709180 3.805286 3.325680 4.678582 16 H 5.394953 6.337452 5.031515 4.288663 5.742411 11 12 13 14 15 11 C 0.000000 12 H 1.098763 0.000000 13 H 1.100247 1.851687 0.000000 14 C 1.326093 2.131185 2.130433 0.000000 15 H 2.130434 3.120893 2.509783 1.100245 0.000000 16 H 2.131186 2.514656 3.120895 1.098764 1.851683 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3867399 1.7818366 1.3520867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7205007168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000269 -0.000001 -0.000025 Rot= 1.000000 0.000001 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.750211382794E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.91D-08 Max=4.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.09D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203260 0.000003045 0.000012045 2 1 -0.000009724 -0.000000740 0.000005201 3 6 -0.000260532 -0.000004992 -0.000060411 4 1 -0.000020726 -0.000000408 -0.000004400 5 1 -0.000029748 0.000000664 -0.000008984 6 6 -0.000202467 -0.000002087 0.000012882 7 1 -0.000009326 0.000000864 0.000005338 8 6 -0.000260552 0.000006601 -0.000060704 9 1 -0.000030130 -0.000000573 -0.000009041 10 1 -0.000020604 0.000000560 -0.000004323 11 6 0.000450524 -0.000300688 0.000046303 12 1 -0.000303290 0.000174107 0.000189055 13 1 0.000375925 0.000169672 -0.000179574 14 6 0.000453840 0.000298144 0.000046991 15 1 0.000374643 -0.000171174 -0.000179502 16 1 -0.000304573 -0.000172994 0.000189125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453840 RMS 0.000179247 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 = 0.000000567 at pt 23 Maximum DWI gradient std dev = 0.413025578 at pt 106 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 13.46518 # 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 -1.705620 0.729993 0.163064 2 1 0 -2.494108 1.190965 0.785529 3 6 0 -0.850173 1.505855 -0.507073 4 1 0 -0.902098 2.601377 -0.461054 5 1 0 -0.048088 1.106134 -1.141884 6 6 0 -1.709821 -0.719574 0.163745 7 1 0 -2.500383 -1.175383 0.787381 8 6 0 -0.859562 -1.501012 -0.506515 9 1 0 -0.055828 -1.106549 -1.142525 10 1 0 -0.917805 -2.596171 -0.459426 11 6 0 2.441074 -0.670306 0.352406 12 1 0 3.338638 -1.267246 0.139382 13 1 0 1.536221 -1.259417 0.564267 14 6 0 2.445042 0.655773 0.353040 15 1 0 1.543739 1.250088 0.565480 16 1 0 3.346164 1.247535 0.140583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105292 0.000000 3 C 1.335228 2.114828 0.000000 4 H 2.130082 2.465305 1.097717 0.000000 5 H 2.142844 3.115305 1.098226 1.851651 0.000000 6 C 1.449573 2.156821 2.478210 3.474407 2.792711 7 H 2.156822 2.366357 3.404092 4.286843 3.865376 8 C 2.478212 3.404094 3.006881 4.102861 2.803461 9 H 2.792716 3.865381 2.803469 3.863844 2.212697 10 H 3.474408 4.286845 4.102860 5.197572 3.863835 11 C 4.380839 5.292253 4.038153 4.747885 3.403611 12 H 5.425317 6.362486 5.064991 5.771534 4.329491 13 H 3.824688 4.721956 3.806490 4.680000 3.319159 14 C 4.155670 4.986851 3.510111 3.956194 2.941653 15 H 3.315233 4.044271 2.635641 2.976889 2.338745 16 H 5.078275 5.876048 4.253873 4.499176 3.631208 6 7 8 9 10 6 C 0.000000 7 H 1.105293 0.000000 8 C 1.335228 2.114827 0.000000 9 H 2.142845 3.115305 1.098225 0.000000 10 H 2.130082 2.465303 1.097717 1.851648 0.000000 11 C 4.155472 4.986211 3.510272 2.942727 3.956020 12 H 5.078138 5.875586 4.254023 3.632012 4.499103 13 H 3.314911 4.043638 2.635283 2.339044 2.976089 14 C 4.380674 5.291409 4.038683 3.405414 4.748050 15 H 3.824476 4.720919 3.807044 3.321090 4.680101 16 H 5.425223 6.361682 5.065706 4.331470 5.771960 11 12 13 14 15 11 C 0.000000 12 H 1.098790 0.000000 13 H 1.100316 1.851836 0.000000 14 C 1.326084 2.131235 2.130381 0.000000 15 H 2.130381 3.120928 2.509516 1.100313 0.000000 16 H 2.131237 2.514792 3.120931 1.098791 1.851832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3864753 1.7603044 1.3397382 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5566498099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000252 -0.000001 -0.000035 Rot= 1.000000 0.000001 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.749482623514E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.47D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.69D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.08D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175788 0.000005156 0.000018669 2 1 -0.000004970 -0.000001336 0.000005525 3 6 -0.000247795 -0.000007363 -0.000066174 4 1 -0.000019572 -0.000000532 -0.000005028 5 1 -0.000031015 0.000001253 -0.000008698 6 6 -0.000174959 -0.000004432 0.000019525 7 1 -0.000004489 0.000001466 0.000005610 8 6 -0.000247820 0.000008934 -0.000066461 9 1 -0.000031484 -0.000001186 -0.000008694 10 1 -0.000019440 0.000000682 -0.000004955 11 6 0.000412163 -0.000319364 0.000045604 12 1 -0.000337468 0.000185186 0.000178739 13 1 0.000403598 0.000180388 -0.000169454 14 6 0.000415753 0.000317071 0.000046375 15 1 0.000402178 -0.000182001 -0.000169388 16 1 -0.000338892 -0.000183921 0.000178807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415753 RMS 0.000179990 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 = 0.000000612 at pt 25 Maximum DWI gradient std dev = 0.454469468 at pt 112 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 13.71452 # 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 -1.712368 0.730014 0.164059 2 1 0 -2.497759 1.191030 0.790397 3 6 0 -0.859999 1.505790 -0.510093 4 1 0 -0.911436 2.601316 -0.463664 5 1 0 -0.061386 1.106008 -1.149182 6 6 0 -1.716536 -0.719559 0.164776 7 1 0 -2.503914 -1.175433 0.792383 8 6 0 -0.869392 -1.500892 -0.509545 9 1 0 -0.069219 -1.106347 -1.149935 10 1 0 -0.927094 -2.596059 -0.461988 11 6 0 2.457124 -0.670346 0.354466 12 1 0 3.362565 -1.267437 0.178250 13 1 0 1.544236 -1.259245 0.529616 14 6 0 2.461139 0.655725 0.355128 15 1 0 1.551842 1.249968 0.530883 16 1 0 3.370181 1.247499 0.179504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.335231 2.114853 0.000000 4 H 2.130094 2.465359 1.097716 0.000000 5 H 2.142829 3.115302 1.098201 1.851613 0.000000 6 C 1.449579 2.156864 2.478161 3.474383 2.792616 7 H 2.156865 2.366472 3.404094 4.286896 3.865306 8 C 2.478163 3.404097 3.006697 4.102681 2.803201 9 H 2.792622 3.865312 2.803211 3.863556 2.212369 10 H 3.474385 4.286898 4.102679 5.197399 3.863545 11 C 4.402491 5.310896 4.060337 4.766583 3.429181 12 H 5.453894 6.384527 5.098495 5.800551 4.372500 13 H 3.833569 4.733875 3.808774 4.681973 3.315238 14 C 4.178539 5.006663 3.535701 3.978695 2.971336 15 H 3.325654 4.058335 2.639328 2.980437 2.333633 16 H 5.108848 5.899923 4.293795 4.536379 3.682536 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335231 2.114853 0.000000 9 H 2.142830 3.115303 1.098199 0.000000 10 H 2.130094 2.465357 1.097716 1.851611 0.000000 11 C 4.178258 5.005874 3.535821 2.972496 3.978429 12 H 5.108583 5.899254 4.293836 3.683364 4.536113 13 H 3.325207 4.057534 2.638911 2.333990 2.979567 14 C 4.402341 5.309998 4.060923 3.431156 4.766750 15 H 3.833453 4.732875 3.809475 3.317410 4.682183 16 H 5.453826 6.383667 5.099257 4.374639 5.800950 11 12 13 14 15 11 C 0.000000 12 H 1.098815 0.000000 13 H 1.100384 1.851985 0.000000 14 C 1.326077 2.131292 2.130321 0.000000 15 H 2.130321 3.120961 2.509225 1.100380 0.000000 16 H 2.131294 2.514948 3.120964 1.098816 1.851980 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3851157 1.7395961 1.3278921 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.3957650434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000235 -0.000001 -0.000044 Rot= 1.000000 0.000001 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748801587035E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.48D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.33D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149269 0.000007645 0.000023039 2 1 -0.000000392 -0.000002003 0.000005059 3 6 -0.000232921 -0.000010145 -0.000068502 4 1 -0.000018253 -0.000000669 -0.000005425 5 1 -0.000031945 0.000001873 -0.000007602 6 6 -0.000148399 -0.000007156 0.000023912 7 1 0.000000182 0.000002142 0.000005089 8 6 -0.000232943 0.000011677 -0.000068783 9 1 -0.000032514 -0.000001833 -0.000007535 10 1 -0.000018107 0.000000816 -0.000005354 11 6 0.000372565 -0.000337720 0.000043666 12 1 -0.000371486 0.000196149 0.000164866 13 1 0.000430831 0.000190870 -0.000155962 14 6 0.000376431 0.000335680 0.000044522 15 1 0.000429273 -0.000192600 -0.000155911 16 1 -0.000373055 -0.000194725 0.000164922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430831 RMS 0.000181303 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 = 0.000000653 at pt 25 Maximum DWI gradient std dev = 0.498289274 at pt 120 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 -1.712138 0.730013 0.164123 2 1 0 -2.497503 1.191029 0.790475 3 6 0 -0.859775 1.505791 -0.510015 4 1 0 -0.911173 2.601317 -0.463546 5 1 0 -0.061221 1.106003 -1.149156 6 6 0 -1.716307 -0.719560 0.164839 7 1 0 -2.503661 -1.175434 0.792456 8 6 0 -0.869167 -1.500895 -0.509467 9 1 0 -0.069052 -1.106343 -1.149904 10 1 0 -0.926832 -2.596061 -0.461872 11 6 0 2.456685 -0.670345 0.354324 12 1 0 3.361795 -1.267425 0.180364 13 1 0 1.544149 -1.259247 0.527288 14 6 0 2.460700 0.655727 0.354986 15 1 0 1.551754 1.249974 0.528554 16 1 0 3.369409 1.247488 0.181618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105283 0.000000 3 C 1.335222 2.114829 0.000000 4 H 2.130092 2.465344 1.097715 0.000000 5 H 2.142801 3.115263 1.098189 1.851606 0.000000 6 C 1.449580 2.156859 2.478157 3.474383 2.792592 7 H 2.156858 2.366472 3.404079 4.286887 3.865271 8 C 2.478159 3.404083 3.006701 4.102684 2.803194 9 H 2.792598 3.865277 2.803203 3.863548 2.212360 10 H 3.474384 4.286891 4.102682 5.197402 3.863537 11 C 4.401848 5.310266 4.059748 4.766042 3.428660 12 H 5.452964 6.383385 5.097941 5.800004 4.372393 13 H 3.833073 4.733716 3.807924 4.681273 3.313922 14 C 4.177861 5.005994 3.535023 3.978045 2.970736 15 H 3.325081 4.058147 2.638094 2.979329 2.331764 16 H 5.107858 5.898691 4.293143 4.535689 3.682418 6 7 8 9 10 6 C 0.000000 7 H 1.105283 0.000000 8 C 1.335222 2.114828 0.000000 9 H 2.142802 3.115262 1.098187 0.000000 10 H 2.130092 2.465342 1.097715 1.851603 0.000000 11 C 4.177582 5.005208 3.535144 2.971892 3.977781 12 H 5.107594 5.898025 4.293183 3.683242 4.535423 13 H 3.324636 4.057352 2.637679 2.332117 2.978466 14 C 4.401699 5.309370 4.060334 3.430631 4.766209 15 H 3.832959 4.732720 3.808626 3.316092 4.681487 16 H 5.452895 6.382525 5.098700 4.374527 5.800400 11 12 13 14 15 11 C 0.000000 12 H 1.098176 0.000000 13 H 1.099747 1.850475 0.000000 14 C 1.326078 2.130957 2.129994 0.000000 15 H 2.129996 3.120061 2.509233 1.099745 0.000000 16 H 2.130956 2.514924 3.120061 1.098176 1.850471 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3853342 1.7402070 1.3282273 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.4048180753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000007 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748788003416E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 -0.000154174 0.000000483 0.000027485 2 1 -0.000006236 0.000000124 0.000010628 3 6 -0.000234307 -0.000001513 -0.000075972 4 1 -0.000018694 -0.000000119 -0.000005560 5 1 -0.000027123 -0.000000246 -0.000015476 6 6 -0.000153312 0.000000318 0.000028402 7 1 -0.000005972 -0.000000098 0.000010918 8 6 -0.000234415 0.000002820 -0.000076230 9 1 -0.000027334 0.000000398 -0.000015721 10 1 -0.000018583 0.000000223 -0.000005449 11 6 0.000376444 -0.000001792 0.000049422 12 1 0.000044488 0.000000196 0.000081323 13 1 0.000018363 0.000000868 -0.000072729 14 6 0.000377634 -0.000000257 0.000050139 15 1 0.000018546 -0.000000763 -0.000072616 16 1 0.000044674 -0.000000642 0.000081436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377634 RMS 0.000101145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007023557 Magnitude of analytic gradient = 0.0007007536 Magnitude of difference = 0.0000055866 Angle between gradients (degrees)= 0.4371 Pt 56 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000808 at pt 95 Maximum DWI gradient std dev = 0.795324132 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 13.96385 # OF POINTS ALONG THE PATH = 56 # 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 -1.718644 0.730033 0.165337 2 1 0 -2.500490 1.191092 0.796065 3 6 0 -0.869866 1.505728 -0.513429 4 1 0 -0.920823 2.601259 -0.466602 5 1 0 -0.075134 1.105888 -1.157260 6 6 0 -1.722772 -0.719546 0.166096 7 1 0 -2.506502 -1.175485 0.798208 8 6 0 -0.879264 -1.500776 -0.512893 9 1 0 -0.083080 -1.106150 -1.158144 10 1 0 -0.936422 -2.595949 -0.464869 11 6 0 2.472769 -0.670385 0.356570 12 1 0 3.384737 -1.267638 0.218615 13 1 0 1.553168 -1.259061 0.493567 14 6 0 2.476838 0.655679 0.357266 15 1 0 1.560875 1.249846 0.494896 16 1 0 3.392454 1.247471 0.219931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105295 0.000000 3 C 1.335234 2.114877 0.000000 4 H 2.130106 2.465410 1.097715 0.000000 5 H 2.142815 3.115299 1.098176 1.851576 0.000000 6 C 1.449585 2.156906 2.478114 3.474360 2.792524 7 H 2.156907 2.366586 3.404096 4.286947 3.865239 8 C 2.478116 3.404100 3.006518 4.102506 2.802950 9 H 2.792532 3.865245 2.802961 3.863278 2.212052 10 H 3.474361 4.286950 4.102504 5.197232 3.863265 11 C 4.423311 5.328373 4.082349 4.785158 3.455233 12 H 5.480696 6.404272 5.131188 5.828871 4.415582 13 H 3.843044 4.746251 3.811718 4.684509 3.312036 14 C 4.200528 5.025236 3.561056 4.001017 3.001506 15 H 3.336774 4.072940 2.643993 2.984899 2.329565 16 H 5.137514 5.921309 4.332654 4.572574 3.733748 6 7 8 9 10 6 C 0.000000 7 H 1.105296 0.000000 8 C 1.335235 2.114877 0.000000 9 H 2.142816 3.115300 1.098174 0.000000 10 H 2.130106 2.465407 1.097715 1.851574 0.000000 11 C 4.200150 5.024272 3.561129 3.002768 4.000642 12 H 5.137101 5.920398 4.332569 3.734608 4.572086 13 H 3.336180 4.071942 2.643504 2.329987 2.983945 14 C 4.423179 5.327408 4.083000 3.457411 4.785325 15 H 3.843039 4.745291 3.812589 3.314490 4.684845 16 H 5.480656 6.403344 5.132004 4.417914 5.829236 11 12 13 14 15 11 C 0.000000 12 H 1.098830 0.000000 13 H 1.100442 1.852111 0.000000 14 C 1.326071 2.131350 2.130252 0.000000 15 H 2.130251 3.120982 2.508919 1.100438 0.000000 16 H 2.131352 2.515121 3.120986 1.098832 1.852106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3827842 1.7197277 1.3165497 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2383129777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000224 -0.000001 -0.000051 Rot= 1.000000 0.000001 0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748172020675E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.50D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.18D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124185 0.000010008 0.000025397 2 1 0.000003604 -0.000002599 0.000004200 3 6 -0.000216107 -0.000012730 -0.000068098 4 1 -0.000016803 -0.000000775 -0.000005587 5 1 -0.000032134 0.000002369 -0.000006216 6 6 -0.000123232 -0.000009772 0.000026317 7 1 0.000004303 0.000002766 0.000004146 8 6 -0.000216118 0.000014241 -0.000068379 9 1 -0.000032829 -0.000002373 -0.000006049 10 1 -0.000016639 0.000000922 -0.000005524 11 6 0.000332178 -0.000352259 0.000041050 12 1 -0.000399985 0.000204808 0.000145977 13 1 0.000452510 0.000199116 -0.000137643 14 6 0.000336340 0.000350466 0.000042002 15 1 0.000450802 -0.000200918 -0.000137610 16 1 -0.000401704 -0.000203270 0.000146019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452510 RMS 0.000181722 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 = 0.000000759 at pt 34 Maximum DWI gradient std dev = 0.518844755 at pt 127 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 -1.718409 0.730032 0.165398 2 1 0 -2.500249 1.191091 0.796109 3 6 0 -0.869614 1.505728 -0.513321 4 1 0 -0.920533 2.601258 -0.466458 5 1 0 -0.074919 1.105882 -1.157169 6 6 0 -1.722538 -0.719547 0.166155 7 1 0 -2.506266 -1.175486 0.798243 8 6 0 -0.879011 -1.500778 -0.512784 9 1 0 -0.082861 -1.106145 -1.158045 10 1 0 -0.936134 -2.595950 -0.464727 11 6 0 2.472297 -0.670384 0.356401 12 1 0 3.383819 -1.267624 0.220762 13 1 0 1.553162 -1.259064 0.491154 14 6 0 2.476365 0.655681 0.357096 15 1 0 1.560867 1.249852 0.492482 16 1 0 3.391535 1.247458 0.222078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105281 0.000000 3 C 1.335222 2.114846 0.000000 4 H 2.130102 2.465389 1.097713 0.000000 5 H 2.142780 3.115249 1.098161 1.851566 0.000000 6 C 1.449585 2.156899 2.478108 3.474357 2.792494 7 H 2.156899 2.366586 3.404077 4.286935 3.865194 8 C 2.478111 3.404081 3.006521 4.102508 2.802940 9 H 2.792502 3.865201 2.802951 3.863267 2.212041 10 H 3.474359 4.286939 4.102506 5.197232 3.863253 11 C 4.422630 5.327724 4.081697 4.784562 3.454609 12 H 5.479637 6.403012 5.130502 5.828205 4.415325 13 H 3.842628 4.746198 3.810891 4.683831 3.310678 14 C 4.199810 5.024547 3.560306 4.000303 3.000788 15 H 3.336292 4.072874 2.642792 2.983825 2.327633 16 H 5.136387 5.919950 4.331848 4.571738 3.733454 6 7 8 9 10 6 C 0.000000 7 H 1.105281 0.000000 8 C 1.335222 2.114844 0.000000 9 H 2.142780 3.115248 1.098159 0.000000 10 H 2.130102 2.465386 1.097713 1.851563 0.000000 11 C 4.199434 5.023589 3.560380 3.002044 3.999932 12 H 5.135976 5.919044 4.331763 3.734308 4.571251 13 H 3.335703 4.071885 2.642307 2.328049 2.982879 14 C 4.422499 5.326762 4.082347 3.456779 4.784731 15 H 3.842626 4.745243 3.811763 3.313126 4.684171 16 H 5.479597 6.402085 5.131315 4.417648 5.828569 11 12 13 14 15 11 C 0.000000 12 H 1.098165 0.000000 13 H 1.099778 1.850538 0.000000 14 C 1.326072 2.131000 2.129912 0.000000 15 H 2.129913 3.120044 2.508928 1.099775 0.000000 16 H 2.131000 2.515095 3.120044 1.098165 1.850532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3830305 1.7203766 1.3169073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2478850395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000007 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.748157450292E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 -0.000130769 0.000000406 0.000031207 2 1 -0.000003982 0.000000099 0.000011181 3 6 -0.000216026 -0.000001664 -0.000076566 4 1 -0.000017270 0.000000393 -0.000005707 5 1 -0.000025383 -0.000000381 -0.000015869 6 6 -0.000129850 0.000000253 0.000032166 7 1 -0.000003700 -0.000000087 0.000011484 8 6 -0.000216133 0.000002853 -0.000076821 9 1 -0.000025610 0.000000520 -0.000016123 10 1 -0.000017152 -0.000000293 -0.000005588 11 6 0.000336245 -0.000002280 0.000046654 12 1 0.000036553 0.000000570 0.000077292 13 1 0.000019310 0.000001087 -0.000069142 14 6 0.000337516 0.000000481 0.000047437 15 1 0.000019505 -0.000000975 -0.000069019 16 1 0.000036747 -0.000000981 0.000077414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337516 RMS 0.000091315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000152 Magnitude of corrector gradient = 0.0006344751 Magnitude of analytic gradient = 0.0006326493 Magnitude of difference = 0.0000061883 Angle between gradients (degrees)= 0.5347 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000819 at pt 128 Maximum DWI gradient std dev = 0.857682279 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 14.21317 # OF POINTS ALONG THE PATH = 57 # 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 -1.724484 0.730050 0.166868 2 1 0 -2.502366 1.191150 0.802451 3 6 0 -0.879790 1.505669 -0.517066 4 1 0 -0.930295 2.601204 -0.469876 5 1 0 -0.089304 1.105777 -1.166031 6 6 0 -1.728564 -0.719534 0.167677 7 1 0 -2.508210 -1.175539 0.804776 8 6 0 -0.889194 -1.500662 -0.516543 9 1 0 -0.097381 -1.105959 -1.167064 10 1 0 -0.945822 -2.595842 -0.468074 11 6 0 2.488057 -0.670423 0.358732 12 1 0 3.405016 -1.267849 0.260079 13 1 0 1.563246 -1.258860 0.456531 14 6 0 2.492189 0.655636 0.359466 15 1 0 1.571071 1.249718 0.457936 16 1 0 3.412854 1.247447 0.261470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105296 0.000000 3 C 1.335238 2.114900 0.000000 4 H 2.130117 2.465457 1.097714 0.000000 5 H 2.142803 3.115298 1.098152 1.851540 0.000000 6 C 1.449590 2.156947 2.478068 3.474336 2.792439 7 H 2.156947 2.366698 3.404100 4.286997 3.865177 8 C 2.478071 3.404104 3.006346 4.102338 2.802710 9 H 2.792448 3.865184 2.802724 3.863014 2.211751 10 H 3.474338 4.287001 4.102335 5.197070 3.862998 11 C 4.443382 5.344779 4.104241 4.803672 3.481749 12 H 5.505639 6.421683 5.162938 5.856392 4.458493 13 H 3.853419 4.759349 3.815618 4.687864 3.309854 14 C 4.221726 5.042677 3.586239 4.023238 3.032140 15 H 3.348949 4.088400 2.650068 2.990682 2.326979 16 H 5.164194 5.940174 4.370309 4.607653 3.784566 6 7 8 9 10 6 C 0.000000 7 H 1.105297 0.000000 8 C 1.335238 2.114900 0.000000 9 H 2.142806 3.115299 1.098151 0.000000 10 H 2.130117 2.465454 1.097714 1.851538 0.000000 11 C 4.221233 5.041506 3.586255 3.033519 4.022732 12 H 5.163607 5.938978 4.370078 3.785464 4.606905 13 H 3.348182 4.087171 2.649491 2.327471 2.989622 14 C 4.443269 5.343735 4.104968 3.484162 4.803838 15 H 3.853544 4.758435 3.816687 3.312638 4.688345 16 H 5.505634 6.420674 5.163819 4.461052 5.856720 11 12 13 14 15 11 C 0.000000 12 H 1.098846 0.000000 13 H 1.100499 1.852240 0.000000 14 C 1.326066 2.131414 2.130176 0.000000 15 H 2.130175 3.121000 2.508590 1.100494 0.000000 16 H 2.131416 2.515308 3.121005 1.098848 1.852234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3794519 1.7006048 1.3056615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0833149219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000210 -0.000001 -0.000057 Rot= 1.000000 0.000001 0.000105 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747600105064E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.76D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100473 0.000012620 0.000025097 2 1 0.000007207 -0.000003236 0.000002479 3 6 -0.000196259 -0.000015553 -0.000063572 4 1 -0.000015122 -0.000000894 -0.000005461 5 1 -0.000031759 0.000002881 -0.000003947 6 6 -0.000099441 -0.000012645 0.000026050 7 1 0.000008054 0.000003441 0.000002338 8 6 -0.000196243 0.000017045 -0.000063848 9 1 -0.000032605 -0.000002938 -0.000003680 10 1 -0.000014933 0.000001040 -0.000005400 11 6 0.000290089 -0.000366773 0.000036902 12 1 -0.000428686 0.000213609 0.000123809 13 1 0.000474023 0.000207346 -0.000116275 14 6 0.000294576 0.000365232 0.000037952 15 1 0.000472151 -0.000209221 -0.000116270 16 1 -0.000430578 -0.000211956 0.000123826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474023 RMS 0.000182776 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 = 0.000000610 at pt 32 Maximum DWI gradient std dev = 0.577337226 at pt 167 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 -1.724222 0.730049 0.166929 2 1 0 -2.502114 1.191149 0.802470 3 6 0 -0.879491 1.505669 -0.516927 4 1 0 -0.929953 2.601204 -0.469697 5 1 0 -0.089028 1.105769 -1.165887 6 6 0 -1.728304 -0.719535 0.167736 7 1 0 -2.507964 -1.175540 0.804784 8 6 0 -0.888894 -1.500664 -0.516403 9 1 0 -0.097100 -1.105953 -1.166911 10 1 0 -0.945483 -2.595844 -0.467899 11 6 0 2.487513 -0.670422 0.358531 12 1 0 3.403924 -1.267832 0.262447 13 1 0 1.563271 -1.258865 0.453843 14 6 0 2.491644 0.655638 0.359265 15 1 0 1.571094 1.249728 0.455246 16 1 0 3.411759 1.247433 0.263837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105279 0.000000 3 C 1.335222 2.114861 0.000000 4 H 2.130112 2.465431 1.097713 0.000000 5 H 2.142761 3.115237 1.098135 1.851529 0.000000 6 C 1.449590 2.156939 2.478060 3.474333 2.792402 7 H 2.156938 2.366697 3.404075 4.286982 3.865122 8 C 2.478063 3.404080 3.006348 4.102340 2.802697 9 H 2.792411 3.865130 2.802710 3.862999 2.211737 10 H 3.474335 4.286986 4.102337 5.197072 3.862984 11 C 4.442605 5.344053 4.103476 4.802975 3.480987 12 H 5.504410 6.420240 5.162109 5.855592 4.458120 13 H 3.853013 4.759355 3.814726 4.687134 3.308340 14 C 4.220907 5.041906 3.585361 4.022403 3.031266 15 H 3.348477 4.088400 2.648772 2.989522 2.324823 16 H 5.162885 5.938618 4.369337 4.606651 3.784137 6 7 8 9 10 6 C 0.000000 7 H 1.105279 0.000000 8 C 1.335222 2.114860 0.000000 9 H 2.142762 3.115236 1.098133 0.000000 10 H 2.130111 2.465427 1.097713 1.851526 0.000000 11 C 4.220418 5.040742 3.585378 3.032637 4.021903 12 H 5.162301 5.937429 4.369107 3.785028 4.605905 13 H 3.347715 4.087182 2.648198 2.325308 2.988473 14 C 4.442493 5.343013 4.104201 3.483391 4.803143 15 H 3.853140 4.758447 3.815796 3.311117 4.687620 16 H 5.504403 6.419233 5.162986 4.460668 5.855919 11 12 13 14 15 11 C 0.000000 12 H 1.098153 0.000000 13 H 1.099806 1.850598 0.000000 14 C 1.326067 2.131048 2.129823 0.000000 15 H 2.129824 3.120023 2.508606 1.099803 0.000000 16 H 2.131048 2.515278 3.120023 1.098153 1.850592 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3797286 1.7013387 1.3060692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.0938645877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747584153754E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 -0.000108924 0.000000334 0.000032613 2 1 -0.000002219 0.000000082 0.000011114 3 6 -0.000194351 -0.000001127 -0.000074261 4 1 -0.000015584 -0.000000088 -0.000005651 5 1 -0.000023691 -0.000000170 -0.000015029 6 6 -0.000107928 0.000000187 0.000033632 7 1 -0.000001920 -0.000000082 0.000011427 8 6 -0.000194459 0.000002194 -0.000074513 9 1 -0.000023925 0.000000303 -0.000015288 10 1 -0.000015457 0.000000173 -0.000005532 11 6 0.000294352 -0.000002150 0.000042744 12 1 0.000029073 0.000000597 0.000071649 13 1 0.000019919 0.000001185 -0.000064193 14 6 0.000295703 0.000000600 0.000043569 15 1 0.000020128 -0.000001063 -0.000064062 16 1 0.000029283 -0.000000976 0.000071781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295703 RMS 0.000080829 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000209 Magnitude of corrector gradient = 0.0005623627 Magnitude of analytic gradient = 0.0005600007 Magnitude of difference = 0.0000080326 Angle between gradients (degrees)= 0.7839 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000717 at pt 151 Maximum DWI gradient std dev = 0.930205118 at pt 139 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 14.46246 # OF POINTS ALONG THE PATH = 58 # 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 -1.729934 0.730065 0.168604 2 1 0 -2.503510 1.191202 0.809396 3 6 0 -0.889745 1.505614 -0.520940 4 1 0 -0.939837 2.601154 -0.473431 5 1 0 -0.103784 1.105678 -1.175313 6 6 0 -1.733957 -0.719524 0.169472 7 1 0 -2.509151 -1.175595 0.811935 8 6 0 -0.899153 -1.500553 -0.520431 9 1 0 -0.112019 -1.105777 -1.176523 10 1 0 -0.955277 -2.595740 -0.471549 11 6 0 2.503002 -0.670460 0.360929 12 1 0 3.423301 -1.268070 0.302548 13 1 0 1.574597 -1.258642 0.418567 14 6 0 2.507210 0.655595 0.361710 15 1 0 1.582566 1.249591 0.420060 16 1 0 3.431284 1.247424 0.304027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.335241 2.114920 0.000000 4 H 2.130126 2.465498 1.097713 0.000000 5 H 2.142793 3.115295 1.098128 1.851505 0.000000 6 C 1.449594 2.156986 2.478024 3.474313 2.792359 7 H 2.156987 2.366805 3.404103 4.287044 3.865119 8 C 2.478028 3.404108 3.006182 4.102178 2.802485 9 H 2.792370 3.865128 2.802501 3.862766 2.211471 10 H 3.474315 4.287047 4.102175 5.196917 3.862747 11 C 4.462758 5.360230 4.125981 4.822111 3.508567 12 H 5.528681 6.436769 5.193633 5.883027 4.501009 13 H 3.864889 4.773410 3.820572 4.692128 3.308690 14 C 4.242197 5.059112 3.611220 4.045342 3.063055 15 H 3.362409 4.104997 2.657696 2.997926 2.325877 16 H 5.188851 5.956537 4.406645 4.641521 3.834742 6 7 8 9 10 6 C 0.000000 7 H 1.105299 0.000000 8 C 1.335242 2.114921 0.000000 9 H 2.142796 3.115298 1.098128 0.000000 10 H 2.130126 2.465495 1.097713 1.851503 0.000000 11 C 4.241566 5.057692 3.611165 3.064570 4.044677 12 H 5.188055 5.954999 4.406240 3.835684 4.640461 13 H 3.361432 4.103491 2.657006 2.326447 2.996732 14 C 4.462668 5.359089 4.126798 3.511261 4.822273 15 H 3.865169 4.772550 3.821877 3.311865 4.692780 16 H 5.528716 6.435663 5.194593 4.503840 5.883311 11 12 13 14 15 11 C 0.000000 12 H 1.098861 0.000000 13 H 1.100552 1.852364 0.000000 14 C 1.326062 2.131481 2.130095 0.000000 15 H 2.130093 3.121015 2.508246 1.100547 0.000000 16 H 2.131484 2.515507 3.121021 1.098863 1.852357 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3752026 1.6821868 1.2951986 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9305889569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000197 0.000000 -0.000063 Rot= 1.000000 0.000001 0.000101 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747092094474E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.51D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 39 RMS=7.93D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.05D-08 Max=5.77D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.46D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078697 0.000014957 0.000022384 2 1 0.000009992 -0.000003779 0.000000256 3 6 -0.000173230 -0.000018004 -0.000055405 4 1 -0.000013219 -0.000000989 -0.000005032 5 1 -0.000030404 0.000003277 -0.000001209 6 6 -0.000077564 -0.000015255 0.000023378 7 1 0.000011012 0.000004039 0.000000005 8 6 -0.000173180 0.000019492 -0.000055684 9 1 -0.000031423 -0.000003400 -0.000000822 10 1 -0.000012998 0.000001133 -0.000004972 11 6 0.000246638 -0.000380822 0.000031492 12 1 -0.000456100 0.000222208 0.000097881 13 1 0.000493960 0.000215247 -0.000091376 14 6 0.000251472 0.000379532 0.000032658 15 1 0.000491916 -0.000217194 -0.000091412 16 1 -0.000458174 -0.000220441 0.000097859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493960 RMS 0.000184257 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 = 0.000000830 at pt 42 Maximum DWI gradient std dev = 0.690603880 at pt 153 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 -1.729637 0.730064 0.168668 2 1 0 -2.503239 1.191202 0.809393 3 6 0 -0.889387 1.505614 -0.520766 4 1 0 -0.939432 2.601153 -0.473211 5 1 0 -0.103438 1.105668 -1.175114 6 6 0 -1.733662 -0.719525 0.169533 7 1 0 -2.508889 -1.175595 0.811919 8 6 0 -0.898795 -1.500555 -0.520256 9 1 0 -0.111666 -1.105770 -1.176313 10 1 0 -0.954876 -2.595742 -0.471334 11 6 0 2.502368 -0.670458 0.360690 12 1 0 3.421997 -1.268052 0.305197 13 1 0 1.574655 -1.258652 0.415529 14 6 0 2.506575 0.655597 0.361470 15 1 0 1.582620 1.249605 0.417019 16 1 0 3.429977 1.247409 0.306675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105277 0.000000 3 C 1.335222 2.114875 0.000000 4 H 2.130119 2.465467 1.097712 0.000000 5 H 2.142744 3.115225 1.098109 1.851493 0.000000 6 C 1.449595 2.156976 2.478015 3.474309 2.792317 7 H 2.156975 2.366805 3.404074 4.287025 3.865056 8 C 2.478018 3.404080 3.006184 4.102179 2.802469 9 H 2.792327 3.865065 2.802485 3.862749 2.211454 10 H 3.474311 4.287030 4.102177 5.196918 3.862731 11 C 4.461861 5.359405 4.125077 4.821288 3.507641 12 H 5.527245 6.435104 5.192636 5.882068 4.500507 13 H 3.864489 4.773482 3.819597 4.691331 3.306985 14 C 4.241251 5.058235 3.610184 4.044359 3.061996 15 H 3.361941 4.105071 2.656276 2.996654 2.323445 16 H 5.187322 5.954741 4.405478 4.640321 3.834164 6 7 8 9 10 6 C 0.000000 7 H 1.105277 0.000000 8 C 1.335222 2.114873 0.000000 9 H 2.142745 3.115224 1.098107 0.000000 10 H 2.130119 2.465463 1.097712 1.851490 0.000000 11 C 4.240625 5.056824 3.610130 3.063502 4.043701 12 H 5.186531 5.953211 4.405074 3.835098 4.639265 13 H 3.360971 4.103578 2.655591 2.324007 2.995473 14 C 4.461772 5.358269 4.125891 3.510324 4.821453 15 H 3.864770 4.772629 3.820901 3.310152 4.691988 16 H 5.527278 6.434000 5.193591 4.503325 5.882350 11 12 13 14 15 11 C 0.000000 12 H 1.098141 0.000000 13 H 1.099833 1.850658 0.000000 14 C 1.326063 2.131101 2.129730 0.000000 15 H 2.129731 3.120001 2.508271 1.099829 0.000000 16 H 2.131101 2.515474 3.120002 1.098142 1.850651 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3755083 1.6830252 1.2956686 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9422779128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000010 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.747074679497E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 -0.000088847 0.000000278 0.000031571 2 1 -0.000000968 0.000000058 0.000010371 3 6 -0.000169971 -0.000000911 -0.000068191 4 1 -0.000013700 -0.000000071 -0.000005292 5 1 -0.000021062 -0.000000125 -0.000013697 6 6 -0.000087754 0.000000118 0.000032665 7 1 -0.000000642 -0.000000067 0.000010706 8 6 -0.000170061 0.000001846 -0.000068452 9 1 -0.000021314 0.000000245 -0.000013974 10 1 -0.000013560 0.000000146 -0.000005164 11 6 0.000251261 -0.000002759 0.000037572 12 1 0.000021041 0.000001067 0.000064390 13 1 0.000020688 0.000001571 -0.000057815 14 6 0.000252716 0.000001458 0.000038452 15 1 0.000020909 -0.000001442 -0.000057675 16 1 0.000021263 -0.000001412 0.000064531 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252716 RMS 0.000069729 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000295 Magnitude of corrector gradient = 0.0004861412 Magnitude of analytic gradient = 0.0004830990 Magnitude of difference = 0.0000107032 Angle between gradients (degrees)= 1.2133 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000872 at pt 164 Maximum DWI gradient std dev = 1.019902857 at pt 127 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24925 NET REACTION COORDINATE UP TO THIS POINT = 14.71172 # OF POINTS ALONG THE PATH = 59 # 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 -1.735089 0.730078 0.170478 2 1 0 -2.504128 1.191249 0.816683 3 6 0 -0.899717 1.505566 -0.524967 4 1 0 -0.949461 2.601110 -0.477205 5 1 0 -0.118441 1.105595 -1.184866 6 6 0 -1.739036 -0.719515 0.171421 7 1 0 -2.509506 -1.175651 0.819497 8 6 0 -0.909130 -1.500449 -0.524476 9 1 0 -0.126877 -1.105608 -1.186302 10 1 0 -0.964785 -2.595642 -0.475219 11 6 0 2.517672 -0.670496 0.363136 12 1 0 3.439536 -1.268306 0.345730 13 1 0 1.587409 -1.258408 0.379911 14 6 0 2.521977 0.655555 0.363976 15 1 0 1.595560 1.249473 0.381515 16 1 0 3.447703 1.247393 0.347321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105297 0.000000 3 C 1.335243 2.114937 0.000000 4 H 2.130133 2.465531 1.097712 0.000000 5 H 2.142783 3.115291 1.098105 1.851470 0.000000 6 C 1.449598 2.157022 2.477983 3.474290 2.792287 7 H 2.157023 2.366907 3.404105 4.287085 3.865067 8 C 2.477987 3.404110 3.006030 4.102030 2.802279 9 H 2.792300 3.865078 2.802298 3.862540 2.211219 10 H 3.474292 4.287089 4.102026 5.196775 3.862519 11 C 4.481596 5.374967 4.147592 4.840515 3.535520 12 H 5.549865 6.449678 5.223179 5.908713 4.542833 13 H 3.877748 4.788764 3.826768 4.697470 3.308619 14 C 4.262113 5.074804 3.636031 4.067388 3.094067 15 H 3.377503 4.123130 2.667151 3.006900 2.326381 16 H 5.211548 5.970574 4.441576 4.674125 3.883953 6 7 8 9 10 6 C 0.000000 7 H 1.105299 0.000000 8 C 1.335244 2.114938 0.000000 9 H 2.142788 3.115295 1.098105 0.000000 10 H 2.130132 2.465528 1.097712 1.851468 0.000000 11 C 4.261305 5.073063 3.635883 3.095758 4.066513 12 H 5.210486 5.968596 4.440951 3.884957 4.672668 13 H 3.376257 4.121262 2.666310 2.327047 3.005518 14 C 4.481532 5.373699 4.148517 3.538571 4.840666 15 H 3.878219 4.787966 3.828363 3.312286 4.698326 16 H 5.549949 6.448445 5.224238 4.546013 5.908938 11 12 13 14 15 11 C 0.000000 12 H 1.098869 0.000000 13 H 1.100595 1.852469 0.000000 14 C 1.326059 2.131547 2.130006 0.000000 15 H 2.130003 3.121016 2.507894 1.100588 0.000000 16 H 2.131551 2.515713 3.121025 1.098872 1.852461 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3701571 1.6643682 1.2850902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7794022219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000188 0.000000 -0.000066 Rot= 1.000000 0.000001 0.000098 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746655046008E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.16D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059367 0.000016649 0.000017380 2 1 0.000011636 -0.000004125 -0.000002222 3 6 -0.000146758 -0.000019665 -0.000043765 4 1 -0.000011081 -0.000001035 -0.000004273 5 1 -0.000027777 0.000003463 0.000001697 6 6 -0.000058070 -0.000017286 0.000018439 7 1 0.000012926 0.000004490 -0.000002650 8 6 -0.000146656 0.000021206 -0.000044051 9 1 -0.000029066 -0.000003696 0.000002283 10 1 -0.000010813 0.000001183 -0.000004222 11 6 0.000201875 -0.000391350 0.000024905 12 1 -0.000477891 0.000228757 0.000068167 13 1 0.000508183 0.000221142 -0.000062956 14 6 0.000207146 0.000390303 0.000026210 15 1 0.000505910 -0.000223079 -0.000063042 16 1 -0.000480197 -0.000226955 0.000068099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508183 RMS 0.000184926 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 = 0.000000833 at pt 48 Maximum DWI gradient std dev = 0.772436642 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 -1.734742 0.730077 0.170553 2 1 0 -2.503820 1.191248 0.816674 3 6 0 -0.899290 1.505566 -0.524755 4 1 0 -0.948978 2.601108 -0.476938 5 1 0 -0.118020 1.105584 -1.184619 6 6 0 -1.738693 -0.719516 0.171492 7 1 0 -2.509213 -1.175651 0.819468 8 6 0 -0.908703 -1.500452 -0.524262 9 1 0 -0.126444 -1.105600 -1.186039 10 1 0 -0.964309 -2.595644 -0.474959 11 6 0 2.516924 -0.670494 0.362849 12 1 0 3.437976 -1.268285 0.348748 13 1 0 1.587495 -1.258423 0.376415 14 6 0 2.521226 0.655558 0.363687 15 1 0 1.595640 1.249492 0.378016 16 1 0 3.446138 1.247378 0.350336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105275 0.000000 3 C 1.335222 2.114886 0.000000 4 H 2.130125 2.465496 1.097711 0.000000 5 H 2.142729 3.115213 1.098085 1.851458 0.000000 6 C 1.449598 2.157011 2.477972 3.474285 2.792240 7 H 2.157010 2.366907 3.404073 4.287064 3.864997 8 C 2.477976 3.404079 3.006033 4.102031 2.802262 9 H 2.792252 3.865008 2.802280 3.862522 2.211200 10 H 3.474288 4.287070 4.102028 5.196776 3.862501 11 C 4.480540 5.374003 4.146516 4.839535 3.534408 12 H 5.548172 6.447728 5.221986 5.907566 4.542200 13 H 3.877340 4.788901 3.825681 4.696583 3.306680 14 C 4.261000 5.073781 3.634800 4.066218 3.092797 15 H 3.377022 4.123274 2.665566 3.005477 2.323611 16 H 5.209745 5.968469 4.440179 4.672688 3.883222 6 7 8 9 10 6 C 0.000000 7 H 1.105275 0.000000 8 C 1.335222 2.114885 0.000000 9 H 2.142731 3.115212 1.098082 0.000000 10 H 2.130124 2.465492 1.097711 1.851454 0.000000 11 C 4.260199 5.072054 3.634654 3.094473 4.065354 12 H 5.208692 5.966507 4.439557 3.884216 4.671240 13 H 3.375787 4.121426 2.664732 2.324264 3.004114 14 C 4.480477 5.372744 4.147438 3.537440 4.839690 15 H 3.877812 4.788112 3.827275 3.310333 4.697444 16 H 5.548255 6.446500 5.223038 4.545360 5.907789 11 12 13 14 15 11 C 0.000000 12 H 1.098130 0.000000 13 H 1.099856 1.850715 0.000000 14 C 1.326059 2.131156 2.129634 0.000000 15 H 2.129634 3.119978 2.507929 1.099851 0.000000 16 H 2.131156 2.515676 3.119980 1.098131 1.850707 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3704820 1.6653383 1.2856401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.7924156470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000011 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746636333928E-01 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 -0.000070793 0.000000234 0.000028030 2 1 -0.000000273 0.000000032 0.000008963 3 6 -0.000142558 -0.000000682 -0.000058606 4 1 -0.000011578 -0.000000053 -0.000004646 5 1 -0.000017804 -0.000000077 -0.000011640 6 6 -0.000069567 0.000000045 0.000029233 7 1 0.000000091 -0.000000047 0.000009329 8 6 -0.000142615 0.000001482 -0.000058884 9 1 -0.000018082 0.000000182 -0.000011941 10 1 -0.000011417 0.000000117 -0.000004505 11 6 0.000206991 -0.000003783 0.000031226 12 1 0.000012936 0.000001791 0.000055318 13 1 0.000021335 0.000002178 -0.000049830 14 6 0.000208585 0.000002726 0.000032166 15 1 0.000021573 -0.000002043 -0.000049681 16 1 0.000013175 -0.000002101 0.000055468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208585 RMS 0.000057952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000425 Magnitude of corrector gradient = 0.0004053739 Magnitude of analytic gradient = 0.0004015025 Magnitude of difference = 0.0000146584 Angle between gradients (degrees)= 2.0080 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 190 Maximum DWI gradient std dev = 1.109820117 at pt 141 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24918 NET REACTION COORDINATE UP TO THIS POINT = 14.96090 # OF POINTS ALONG THE PATH = 60 # 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 -1.740110 0.730088 0.172389 2 1 0 -2.504558 1.191287 0.823997 3 6 0 -0.909699 1.505527 -0.529029 4 1 0 -0.959192 2.601074 -0.481106 5 1 0 -0.133080 1.105534 -1.194348 6 6 0 -1.743951 -0.719507 0.173438 7 1 0 -2.509568 -1.175706 0.827193 8 6 0 -0.919114 -1.500353 -0.528562 9 1 0 -0.141791 -1.105455 -1.196099 10 1 0 -0.974347 -2.595552 -0.478974 11 6 0 2.532195 -0.670532 0.365320 12 1 0 3.453766 -1.268565 0.389185 13 1 0 1.601885 -1.258150 0.340928 14 6 0 2.536632 0.655517 0.366238 15 1 0 1.610285 1.249379 0.342681 16 1 0 3.462185 1.247341 0.390924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105295 0.000000 3 C 1.335243 2.114947 0.000000 4 H 2.130136 2.465553 1.097711 0.000000 5 H 2.142773 3.115281 1.098081 1.851435 0.000000 6 C 1.449601 2.157054 2.477945 3.474267 2.792224 7 H 2.157055 2.367001 3.404105 4.287119 3.865020 8 C 2.477949 3.404111 3.005895 4.101897 2.802101 9 H 2.792240 3.865033 2.802123 3.862346 2.211007 10 H 3.474269 4.287123 4.101894 5.196648 3.862321 11 C 4.500172 5.389400 4.169140 4.858974 3.562396 12 H 5.569378 6.460771 5.251527 5.933440 4.583600 13 H 3.892355 4.805827 3.834422 4.704090 3.309710 14 C 4.281783 5.090206 3.660768 4.089495 3.124949 15 H 3.394674 4.143305 2.678770 3.017932 2.328619 16 H 5.232512 5.982701 4.475080 4.705486 3.931809 6 7 8 9 10 6 C 0.000000 7 H 1.105298 0.000000 8 C 1.335245 2.114949 0.000000 9 H 2.142779 3.115287 1.098081 0.000000 10 H 2.130135 2.465550 1.097711 1.851433 0.000000 11 C 4.280729 5.088015 3.660486 3.126881 4.088321 12 H 5.231087 5.980119 4.474156 3.932907 4.703486 13 H 3.393052 4.140929 2.677706 2.329415 3.016265 14 C 4.500139 5.387949 4.170207 3.565932 4.859095 15 H 3.893077 4.805099 3.836398 3.314039 4.705202 16 H 5.569527 6.459359 5.252719 4.587257 5.933579 11 12 13 14 15 11 C 0.000000 12 H 1.098866 0.000000 13 H 1.100620 1.852539 0.000000 14 C 1.326057 2.131608 2.129909 0.000000 15 H 2.129904 3.120998 2.507543 1.100612 0.000000 16 H 2.131613 2.515921 3.121009 1.098869 1.852529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3645219 1.6469769 1.2752173 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6285343495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= 0.000184 0.000000 -0.000066 Rot= 1.000000 0.000001 0.000095 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746296385712E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.52D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.66D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.32D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=7.94D-08 Max=4.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.04D-08 Max=5.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.45D-09 Max=7.06D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043152 0.000017120 0.000010469 2 1 0.000011698 -0.000004129 -0.000004562 3 6 -0.000116595 -0.000019888 -0.000029135 4 1 -0.000008707 -0.000001007 -0.000003182 5 1 -0.000023499 0.000003322 0.000004357 6 6 -0.000041592 -0.000018202 0.000011631 7 1 0.000013406 0.000004677 -0.000005267 8 6 -0.000116423 0.000021580 -0.000029432 9 1 -0.000025204 -0.000003727 0.000005250 10 1 -0.000008368 0.000001162 -0.000003146 11 6 0.000156097 -0.000395828 0.000017231 12 1 -0.000490388 0.000231734 0.000035554 13 1 0.000513181 0.000223628 -0.000031879 14 6 0.000161941 0.000395009 0.000018719 15 1 0.000510604 -0.000225426 -0.000032033 16 1 -0.000492997 -0.000230026 0.000035426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513181 RMS 0.000183687 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 = 0.000000806 at pt 250 Maximum DWI gradient std dev = 0.871669165 at pt 318 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 -1.739686 0.730087 0.172495 2 1 0 -2.504167 1.191286 0.824025 3 6 0 -0.909193 1.505527 -0.528783 4 1 0 -0.958615 2.601073 -0.480792 5 1 0 -0.132595 1.105521 -1.194086 6 6 0 -1.743534 -0.719508 0.173535 7 1 0 -2.509202 -1.175707 0.827188 8 6 0 -0.918608 -1.500356 -0.528313 9 1 0 -0.141287 -1.105447 -1.195809 10 1 0 -0.973783 -2.595554 -0.478672 11 6 0 2.531298 -0.670529 0.364973 12 1 0 3.451887 -1.268541 0.392706 13 1 0 1.601993 -1.258171 0.336821 14 6 0 2.535730 0.655520 0.365888 15 1 0 1.610383 1.249404 0.338567 16 1 0 3.460296 1.247326 0.394439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105273 0.000000 3 C 1.335221 2.114895 0.000000 4 H 2.130127 2.465517 1.097710 0.000000 5 H 2.142717 3.115202 1.098061 1.851425 0.000000 6 C 1.449601 2.157043 2.477933 3.474262 2.792176 7 H 2.157042 2.367001 3.404071 4.287097 3.864947 8 C 2.477938 3.404079 3.005897 4.101899 2.802083 9 H 2.792189 3.864960 2.802104 3.862326 2.210986 10 H 3.474265 4.287103 4.101896 5.196650 3.862302 11 C 4.498898 5.388227 4.167853 4.857797 3.561088 12 H 5.567355 6.458433 5.250105 5.932068 4.582858 13 H 3.891914 4.806012 3.833190 4.703081 3.307493 14 C 4.280438 5.088959 3.659295 4.088092 3.123456 15 H 3.394147 4.143497 2.676968 3.016307 2.325446 16 H 5.230355 5.980176 4.473415 4.703769 3.930952 6 7 8 9 10 6 C 0.000000 7 H 1.105273 0.000000 8 C 1.335222 2.114893 0.000000 9 H 2.142720 3.115202 1.098059 0.000000 10 H 2.130126 2.465512 1.097710 1.851420 0.000000 11 C 4.279397 5.086796 3.659019 3.125365 4.086936 12 H 5.228945 5.977623 4.472498 3.932032 4.701788 13 H 3.392546 4.141157 2.675918 2.326221 3.014671 14 C 4.498867 5.386793 4.168914 3.564593 4.857926 15 H 3.892636 4.805299 3.835161 3.311794 4.704200 16 H 5.567502 6.457032 5.251288 4.586483 5.932209 11 12 13 14 15 11 C 0.000000 12 H 1.098121 0.000000 13 H 1.099875 1.850767 0.000000 14 C 1.326057 2.131213 2.129536 0.000000 15 H 2.129536 3.119954 2.507590 1.099869 0.000000 16 H 2.131214 2.515881 3.119956 1.098122 1.850758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648336 1.6481165 1.2758732 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6430890591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sh2313\Year 3 computational\Transition\New folder (3)\guessed ts2_freeze_derivative_IRC100.chk" B after Tr= -0.000014 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.746276766468E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 -0.000055040 0.000000201 0.000022018 2 1 -0.000000166 0.000000005 0.000006909 3 6 -0.000112222 -0.000000453 -0.000045627 4 1 -0.000009217 -0.000000035 -0.000003715 5 1 -0.000013932 -0.000000029 -0.000008895 6 6 -0.000053620 -0.000000030 0.000023390 7 1 0.000000253 -0.000000024 0.000007324 8 6 -0.000112219 0.000001117 -0.000045934 9 1 -0.000014246 0.000000118 -0.000009236 10 1 -0.000009024 0.000000088 -0.000003553 11 6 0.000161884 -0.000005512 0.000023788 12 1 0.000004676 0.000002932 0.000044373 13 1 0.000021994 0.000003168 -0.000040175 14 6 0.000163687 0.000004689 0.000024809 15 1 0.000022256 -0.000003024 -0.000040013 16 1 0.000004936 -0.000003211 0.000044536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163687 RMS 0.000045561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000625 Magnitude of corrector gradient = 0.0003203698 Magnitude of analytic gradient = 0.0003156527 Magnitude of difference = 0.0000207090 Angle between gradients (degrees)= 3.6338 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000953 at pt 234 Maximum DWI gradient std dev = 1.194869815 at pt 165 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24903 NET REACTION COORDINATE UP TO THIS POINT = 15.20992 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001275 Calculation of FORWARD path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 0.00000 0.00000 2 -0.00096 0.24936 3 -0.00330 0.49864 4 -0.00628 0.74792 5 -0.00943 0.99720 6 -0.01248 1.24650 7 -0.01528 1.49582 8 -0.01778 1.74516 9 -0.01997 1.99453 10 -0.02187 2.24392 11 -0.02348 2.49331 12 -0.02485 2.74269 13 -0.02600 2.99207 14 -0.02697 3.24142 15 -0.02778 3.49074 16 -0.02846 3.74004 17 -0.02904 3.98933 18 -0.02954 4.23862 19 -0.02999 4.48792 20 -0.03039 4.73724 21 -0.03075 4.98658 22 -0.03108 5.23594 23 -0.03139 5.48530 24 -0.03168 5.73468 25 -0.03195 5.98406 26 -0.03221 6.23344 27 -0.03245 6.48283 28 -0.03269 6.73222 29 -0.03291 6.98160 30 -0.03312 7.23099 31 -0.03333 7.48037 32 -0.03353 7.72974 33 -0.03372 7.97912 34 -0.03391 8.22849 35 -0.03409 8.47786 36 -0.03427 8.72723 37 -0.03444 8.97661 38 -0.03462 9.22600 39 -0.03478 9.47538 40 -0.03494 9.72477 41 -0.03510 9.97413 42 -0.03525 10.22348 43 -0.03539 10.47281 44 -0.03552 10.72215 45 -0.03565 10.97150 46 -0.03577 11.22087 47 -0.03589 11.47024 48 -0.03600 11.71962 49 -0.03610 11.96900 50 -0.03620 12.21837 51 -0.03630 12.46774 52 -0.03639 12.71711 53 -0.03648 12.96647 54 -0.03656 13.21582 55 -0.03663 13.46518 56 -0.03671 13.71452 57 -0.03678 13.96385 58 -0.03684 14.21317 59 -0.03690 14.46246 60 -0.03695 14.71172 61 -0.03699 14.96090 62 -0.03703 15.20992 -------------------------------------------------------------------------- Total number of points: 61 Total number of gradient calculations: 68 Total number of Hessian calculations: 62 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.739686 0.730087 0.172495 2 1 0 -2.504167 1.191286 0.824025 3 6 0 -0.909193 1.505527 -0.528783 4 1 0 -0.958615 2.601073 -0.480792 5 1 0 -0.132595 1.105521 -1.194086 6 6 0 -1.743534 -0.719508 0.173535 7 1 0 -2.509202 -1.175707 0.827188 8 6 0 -0.918608 -1.500356 -0.528313 9 1 0 -0.141287 -1.105447 -1.195809 10 1 0 -0.973783 -2.595554 -0.478672 11 6 0 2.531298 -0.670529 0.364973 12 1 0 3.451887 -1.268541 0.392706 13 1 0 1.601993 -1.258171 0.336821 14 6 0 2.535730 0.655520 0.365888 15 1 0 1.610383 1.249404 0.338567 16 1 0 3.460296 1.247326 0.394439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105273 0.000000 3 C 1.335221 2.114895 0.000000 4 H 2.130127 2.465517 1.097710 0.000000 5 H 2.142717 3.115202 1.098061 1.851425 0.000000 6 C 1.449601 2.157043 2.477933 3.474262 2.792176 7 H 2.157042 2.367001 3.404071 4.287097 3.864947 8 C 2.477938 3.404079 3.005897 4.101899 2.802083 9 H 2.792189 3.864960 2.802104 3.862326 2.210986 10 H 3.474265 4.287103 4.101896 5.196650 3.862302 11 C 4.498898 5.388227 4.167853 4.857797 3.561088 12 H 5.567355 6.458433 5.250105 5.932068 4.582858 13 H 3.891914 4.806012 3.833190 4.703081 3.307493 14 C 4.280438 5.088959 3.659295 4.088092 3.123456 15 H 3.394147 4.143497 2.676968 3.016307 2.325446 16 H 5.230355 5.980176 4.473415 4.703769 3.930952 6 7 8 9 10 6 C 0.000000 7 H 1.105273 0.000000 8 C 1.335222 2.114893 0.000000 9 H 2.142720 3.115202 1.098059 0.000000 10 H 2.130126 2.465512 1.097710 1.851420 0.000000 11 C 4.279397 5.086796 3.659019 3.125365 4.086936 12 H 5.228945 5.977623 4.472498 3.932032 4.701788 13 H 3.392546 4.141157 2.675918 2.326221 3.014671 14 C 4.498867 5.386793 4.168914 3.564593 4.857926 15 H 3.892636 4.805299 3.835161 3.311794 4.704200 16 H 5.567502 6.457032 5.251288 4.586483 5.932209 11 12 13 14 15 11 C 0.000000 12 H 1.098121 0.000000 13 H 1.099875 1.850767 0.000000 14 C 1.326057 2.131213 2.129536 0.000000 15 H 2.129536 3.119954 2.507590 1.099869 0.000000 16 H 2.131214 2.515881 3.119956 1.098122 1.850758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3648336 1.6481165 1.2758732 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32930 -1.21616 -1.12678 -0.88986 -0.80275 Alpha occ. eigenvalues -- -0.70178 -0.62132 -0.58094 -0.55062 -0.52241 Alpha occ. eigenvalues -- -0.51508 -0.45110 -0.44236 -0.43835 -0.43119 Alpha occ. eigenvalues -- -0.38598 -0.34458 Alpha virt. eigenvalues -- 0.01557 0.05448 0.08365 0.14373 0.14418 Alpha virt. eigenvalues -- 0.14966 0.15622 0.16362 0.16811 0.18596 Alpha virt. eigenvalues -- 0.18773 0.18920 0.20633 0.20691 0.20958 Alpha virt. eigenvalues -- 0.21474 0.21862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135212 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.879816 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.211699 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.886964 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885684 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.135204 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.879816 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.211705 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.885692 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886964 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221214 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892124 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.887282 0.000000 0.000000 0.000000 14 C 0.000000 4.221212 0.000000 0.000000 15 H 0.000000 0.000000 0.887288 0.000000 16 H 0.000000 0.000000 0.000000 0.892125 Mulliken charges: 1 1 C -0.135212 2 H 0.120184 3 C -0.211699 4 H 0.113036 5 H 0.114316 6 C -0.135204 7 H 0.120184 8 C -0.211705 9 H 0.114308 10 H 0.113036 11 C -0.221214 12 H 0.107876 13 H 0.112718 14 C -0.221212 15 H 0.112712 16 H 0.107875 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015029 3 C 0.015652 6 C -0.015019 8 C 0.015640 11 C -0.000620 14 C -0.000624 APT charges: 1 1 C -0.135212 2 H 0.120184 3 C -0.211699 4 H 0.113036 5 H 0.114316 6 C -0.135204 7 H 0.120184 8 C -0.211705 9 H 0.114308 10 H 0.113036 11 C -0.221214 12 H 0.107876 13 H 0.112718 14 C -0.221212 15 H 0.112712 16 H 0.107875 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015029 3 C 0.015652 6 C -0.015019 8 C 0.015640 11 C -0.000620 14 C -0.000624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0272 Y= 0.0001 Z= -0.0255 Tot= 0.0373 N-N= 1.296430890591D+02 E-N=-2.153024835818D+02 KE=-2.113330562736D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.408 0.078 56.845 -13.901 0.052 19.555 This type of calculation cannot be archived. There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 17 13:55:57 2015.