Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7420. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=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=3900000,71=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=10,26=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=3900000,71=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=10,26=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 1.25867 0.70815 -0.28511 C 0.37646 1.41097 0.50964 C 0.38278 -1.40954 0.50976 C 1.26188 -0.70294 -0.28497 H 1.84361 1.22669 -1.04428 H 0.26052 2.48114 0.40078 H 0.27143 -2.4802 0.40105 H 1.84933 -1.21898 -1.04391 H 0.06184 1.04034 1.48026 H 0.06589 -1.04004 1.48005 C -1.455 -0.69383 -0.25432 H -1.98113 -1.25147 0.51029 H -1.28981 -1.24536 -1.17198 C -1.458 0.68794 -0.25375 H -1.2957 1.24091 -1.17109 H -1.98676 1.24251 0.51131 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258674 0.708152 -0.285110 2 6 0 0.376462 1.410965 0.509640 3 6 0 0.382777 -1.409542 0.509762 4 6 0 1.261884 -0.702944 -0.284965 5 1 0 1.843606 1.226694 -1.044281 6 1 0 0.260517 2.481142 0.400778 7 1 0 0.271429 -2.480202 0.401049 8 1 0 1.849331 -1.218982 -1.043908 9 1 0 0.061840 1.040339 1.480258 10 1 0 0.065894 -1.040042 1.480048 11 6 0 -1.454997 -0.693827 -0.254320 12 1 0 -1.981134 -1.251468 0.510290 13 1 0 -1.289805 -1.245364 -1.171976 14 6 0 -1.458003 0.687939 -0.253754 15 1 0 -1.295698 1.240911 -1.171091 16 1 0 -1.986764 1.242512 0.511314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379809 0.000000 3 C 2.425623 2.820514 0.000000 4 C 1.411100 2.425692 1.379747 0.000000 5 H 1.089666 2.145026 3.390990 2.153709 0.000000 6 H 2.147150 1.081930 3.894130 3.407548 2.483547 7 H 3.407502 3.894099 1.081910 2.147152 4.278060 8 H 2.153717 3.391088 2.144990 1.089671 2.445683 9 H 2.158537 1.085564 2.654577 2.755931 3.095596 10 H 2.755846 2.654351 1.085541 2.158541 3.830220 11 C 3.054587 2.892754 2.115061 2.717069 3.897848 12 H 3.868996 3.556235 2.369190 3.383855 4.815248 13 H 3.331291 3.558140 2.377547 2.755381 3.993199 14 C 2.716933 2.114426 2.893243 3.055047 3.437414 15 H 2.755651 2.376951 3.559136 3.332419 3.141896 16 H 3.384184 2.369223 3.556419 3.869441 4.134230 6 7 8 9 10 6 H 0.000000 7 H 4.961356 0.000000 8 H 4.278126 2.483617 0.000000 9 H 1.811260 3.688201 3.830283 0.000000 10 H 3.688013 1.811227 3.095645 2.080385 0.000000 11 C 3.667775 2.569278 3.437706 2.883901 2.332597 12 H 4.355384 2.568221 4.133890 3.219776 2.274963 13 H 4.331732 2.537062 3.141858 3.753096 2.985516 14 C 2.568521 3.668354 3.898609 2.332575 2.883444 15 H 2.535892 4.332920 3.994804 2.985430 3.753028 16 H 2.568403 4.355479 4.815942 2.275193 3.218991 11 12 13 14 15 11 C 0.000000 12 H 1.082780 0.000000 13 H 1.083316 1.818789 0.000000 14 C 1.381769 2.149123 2.146877 0.000000 15 H 2.146871 3.083637 2.486282 1.083341 0.000000 16 H 2.149042 2.493987 3.083625 1.082806 1.818808 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992177 3.8660856 2.4555903 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 144.0469029472 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860205848 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-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 -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153980 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268378 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153816 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862501 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850799 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850782 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280334 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 0.856141 0.000000 0.000000 0.000000 14 C 0.000000 4.280337 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153980 2 C -0.268378 3 C -0.268532 4 C -0.153816 5 H 0.137508 6 H 0.134655 7 H 0.134670 8 H 0.137499 9 H 0.149201 10 H 0.149218 11 C -0.280334 12 H 0.137454 13 H 0.143859 14 C -0.280337 15 H 0.143865 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016472 2 C 0.015477 3 C 0.015355 4 C -0.016317 11 C 0.000979 14 C 0.000977 APT charges: 1 1 C -0.153980 2 C -0.268378 3 C -0.268532 4 C -0.153816 5 H 0.137508 6 H 0.134655 7 H 0.134670 8 H 0.137499 9 H 0.149201 10 H 0.149218 11 C -0.280334 12 H 0.137454 13 H 0.143859 14 C -0.280337 15 H 0.143865 16 H 0.137449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016472 2 C 0.015477 3 C 0.015355 4 C -0.016317 11 C 0.000979 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0008 Z= 0.1477 Tot= 0.5518 N-N= 1.440469029472D+02 E-N=-2.461437380005D+02 KE=-2.102705247020D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.016 60.150 -7.645 -0.017 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027568 0.000037413 0.000018419 2 6 0.000040393 -0.000011637 -0.000010162 3 6 0.000007180 0.000005878 -0.000005187 4 6 -0.000017730 -0.000018704 0.000003165 5 1 0.000003748 0.000002004 0.000003960 6 1 -0.000000284 -0.000002733 -0.000000644 7 1 0.000001506 0.000000126 -0.000003741 8 1 0.000002154 -0.000001369 0.000001830 9 1 0.000004774 0.000000728 0.000002190 10 1 0.000014663 -0.000002739 0.000013596 11 6 0.000001696 0.000027664 -0.000002776 12 1 -0.000011319 0.000003115 -0.000002864 13 1 -0.000004188 -0.000003430 -0.000001303 14 6 -0.000009577 -0.000036555 -0.000013728 15 1 -0.000006165 -0.000000885 0.000000269 16 1 0.000000717 0.000001124 -0.000003024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040393 RMS 0.000013133 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 0.2614 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 1.233732 0.702259 -0.283103 2 6 0 0.332596 1.406011 0.509367 3 6 0 0.338905 -1.404771 0.509490 4 6 0 1.236915 -0.697151 -0.282959 5 1 0 1.822256 1.229306 -1.033340 6 1 0 0.228747 2.477891 0.401588 7 1 0 0.239627 -2.477076 0.401847 8 1 0 1.827979 -1.221673 -1.032977 9 1 0 0.048569 1.044214 1.493508 10 1 0 0.052635 -1.043957 1.493310 11 6 0 -1.465400 -0.701147 -0.243574 12 1 0 -2.017976 -1.248872 0.510190 13 1 0 -1.326420 -1.242783 -1.171970 14 6 0 -1.468424 0.695221 -0.243006 15 1 0 -1.332322 1.238169 -1.171095 16 1 0 -2.023576 1.239768 0.511212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391158 0.000000 3 C 2.422497 2.810789 0.000000 4 C 1.399413 2.422573 1.391087 0.000000 5 H 1.089493 2.151803 3.393967 2.148704 0.000000 6 H 2.152131 1.082280 3.885723 3.400867 2.481381 7 H 3.400819 3.885687 1.082257 2.152133 4.278053 8 H 2.148710 3.394071 2.151760 1.089499 2.450986 9 H 2.162843 1.086324 2.655205 2.756873 3.092763 10 H 2.756792 2.654970 1.086297 2.162851 3.831872 11 C 3.042437 2.870510 2.077910 2.702605 3.893464 12 H 3.874252 3.545927 2.362032 3.395261 4.824026 13 H 3.335813 3.548991 2.372099 2.767443 4.005571 14 C 2.702462 2.077248 2.871002 3.042885 3.426141 15 H 2.767735 2.371513 3.550000 3.336949 3.157596 16 H 3.395571 2.362030 3.546111 3.874682 4.144414 6 7 8 9 10 6 H 0.000000 7 H 4.954979 0.000000 8 H 4.278118 2.481455 0.000000 9 H 1.811128 3.691573 3.831928 0.000000 10 H 3.691381 1.811101 3.092824 2.088176 0.000000 11 C 3.659598 2.545115 3.426434 2.890648 2.332106 12 H 4.352968 2.572352 4.144090 3.239717 2.301292 13 H 4.328747 2.540252 3.157530 3.771700 3.007497 14 C 2.544367 3.660156 3.894202 2.332068 2.890182 15 H 2.539129 4.329921 4.007169 3.007422 3.771639 16 H 2.572533 4.353042 4.824696 2.301506 3.238914 11 12 13 14 15 11 C 0.000000 12 H 1.083284 0.000000 13 H 1.083791 1.818777 0.000000 14 C 1.396372 2.156110 2.153833 0.000000 15 H 2.153823 3.079321 2.480960 1.083820 0.000000 16 H 2.156018 2.488646 3.079316 1.083314 1.818788 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150205 3.9045468 2.4736100 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 144.1643844043 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.050552 -0.000102 0.008198 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111553100994 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0053 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=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.28D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002120576 -0.005652730 -0.002591261 2 6 -0.015769041 -0.003714925 -0.003224979 3 6 -0.015807428 0.003640257 -0.003220391 4 6 0.002105382 0.005681215 -0.002607101 5 1 0.000445179 0.000184425 0.000572189 6 1 -0.000256062 -0.000207475 -0.000173607 7 1 -0.000256535 0.000204081 -0.000177500 8 1 0.000443570 -0.000181470 0.000569325 9 1 0.001153260 0.000427098 0.000480066 10 1 0.001164830 -0.000423476 0.000492769 11 6 0.014012732 -0.008100401 0.005653632 12 1 -0.000811080 0.000325172 -0.000485550 13 1 -0.000862011 0.000315022 -0.000224217 14 6 0.013976789 0.008151074 0.005645332 15 1 -0.000864002 -0.000323993 -0.000222951 16 1 -0.000796158 -0.000323873 -0.000485754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015807428 RMS 0.005060693 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 = 0.000020151 at pt 45 Maximum DWI gradient std dev = 0.028371190 at pt 34 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # 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 1.236013 0.696112 -0.285896 2 6 0 0.315339 1.401955 0.505573 3 6 0 0.321610 -1.400787 0.505694 4 6 0 1.239165 -0.690978 -0.285762 5 1 0 1.828681 1.232125 -1.025952 6 1 0 0.225853 2.475631 0.399430 7 1 0 0.236704 -2.474824 0.399638 8 1 0 1.834374 -1.224444 -1.025627 9 1 0 0.063384 1.049322 1.502112 10 1 0 0.067586 -1.049042 1.502003 11 6 0 -1.449951 -0.709777 -0.237305 12 1 0 -2.029967 -1.245526 0.504755 13 1 0 -1.337864 -1.239525 -1.176413 14 6 0 -1.453013 0.703900 -0.236752 15 1 0 -1.343784 1.234813 -1.175567 16 1 0 -2.035425 1.236423 0.505787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404378 0.000000 3 C 2.420688 2.802749 0.000000 4 C 1.387094 2.420751 1.404328 0.000000 5 H 1.089150 2.159772 3.398445 2.143301 0.000000 6 H 2.157958 1.082615 3.879056 3.394658 2.479329 7 H 3.394614 3.879023 1.082595 2.157964 4.278805 8 H 2.143309 3.398531 2.159744 1.089155 2.456576 9 H 2.167208 1.086702 2.657549 2.758188 3.088818 10 H 2.758146 2.657374 1.086685 2.167236 3.833502 11 C 3.032044 2.850882 2.041561 2.689619 3.891321 12 H 3.880942 3.536894 2.356698 3.408763 4.834355 13 H 3.341339 3.541126 2.368405 2.781230 4.019789 14 C 2.689486 2.040930 2.851355 3.032476 3.416340 15 H 2.781558 2.367880 3.542113 3.342462 3.175992 16 H 3.408960 2.356585 3.537017 3.881284 4.156628 6 7 8 9 10 6 H 0.000000 7 H 4.950466 0.000000 8 H 4.278864 2.479391 0.000000 9 H 1.810155 3.696633 3.833521 0.000000 10 H 3.696489 1.810155 3.088887 2.098369 0.000000 11 C 3.655212 2.523072 3.416596 2.900032 2.333069 12 H 4.352795 2.580701 4.156398 3.262387 2.330845 13 H 4.327918 2.547383 3.175855 3.791677 3.030757 14 C 2.522370 3.655738 3.892011 2.332901 2.899707 15 H 2.546371 4.329044 4.021332 3.030593 3.791746 16 H 2.580761 4.352837 4.834919 2.330809 3.261664 11 12 13 14 15 11 C 0.000000 12 H 1.083558 0.000000 13 H 1.084030 1.818068 0.000000 14 C 1.413681 2.164017 2.161742 0.000000 15 H 2.161722 3.073502 2.474346 1.084054 0.000000 16 H 2.163946 2.481955 3.073550 1.083581 1.818054 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260236 3.9382847 2.4886542 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 144.2405538927 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000203 -0.000001 0.000166 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107299198118 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004054300 -0.010433740 -0.005162252 2 6 -0.032875957 -0.007922841 -0.007417834 3 6 -0.032909280 0.007785680 -0.007420646 4 6 0.004003073 0.010460513 -0.005168232 5 1 0.001042934 0.000455696 0.001255698 6 1 -0.000488884 -0.000407499 -0.000359152 7 1 -0.000494365 0.000406520 -0.000362789 8 1 0.001041695 -0.000449640 0.001252953 9 1 0.002351969 0.000875999 0.001117636 10 1 0.002360202 -0.000867589 0.001120230 11 6 0.029507240 -0.016199587 0.012080418 12 1 -0.001764250 0.000644274 -0.000961472 13 1 -0.001760924 0.000631037 -0.000540786 14 6 0.029449386 0.016312247 0.012069272 15 1 -0.001761530 -0.000642450 -0.000542802 16 1 -0.001755609 -0.000648619 -0.000960242 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909280 RMS 0.010505859 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 = 0.000013461 at pt 17 Maximum DWI gradient std dev = 0.010492763 at pt 17 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 1.238125 0.690761 -0.288622 2 6 0 0.297972 1.397823 0.501547 3 6 0 0.304227 -1.396728 0.501665 4 6 0 1.241252 -0.685615 -0.288491 5 1 0 1.835621 1.235210 -1.017914 6 1 0 0.222833 2.473283 0.397203 7 1 0 0.233650 -2.472482 0.397390 8 1 0 1.841309 -1.227489 -1.017604 9 1 0 0.077879 1.054676 1.509643 10 1 0 0.082124 -1.054339 1.509554 11 6 0 -1.434335 -0.718268 -0.230873 12 1 0 -2.041395 -1.241663 0.499095 13 1 0 -1.348743 -1.235710 -1.180213 14 6 0 -1.437428 0.712451 -0.230325 15 1 0 -1.354667 1.230930 -1.179380 16 1 0 -2.046801 1.232525 0.500132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417107 0.000000 3 C 2.419573 2.794558 0.000000 4 C 1.376380 2.419638 1.417055 0.000000 5 H 1.088711 2.167849 3.403144 2.138902 0.000000 6 H 2.162997 1.083120 3.872276 3.389098 2.477189 7 H 3.389055 3.872241 1.083098 2.163004 4.279763 8 H 2.138909 3.403230 2.167820 1.088717 2.462705 9 H 2.170798 1.087404 2.660194 2.759589 3.083958 10 H 2.759556 2.660032 1.087381 2.170829 3.834694 11 C 3.021712 2.831107 2.004874 2.676406 3.889489 12 H 3.887160 3.526972 2.350743 3.421294 4.844323 13 H 3.346358 3.532065 2.363673 2.793894 4.033851 14 C 2.676276 2.004242 2.831573 3.022135 3.406820 15 H 2.794245 2.363173 3.533048 3.347480 3.194374 16 H 3.421458 2.350593 3.527082 3.887477 4.168653 6 7 8 9 10 6 H 0.000000 7 H 4.945777 0.000000 8 H 4.279820 2.477253 0.000000 9 H 1.808586 3.701651 3.834702 0.000000 10 H 3.701519 1.808590 3.084030 2.109019 0.000000 11 C 3.650573 2.500832 3.407066 2.908525 2.332740 12 H 4.351774 2.588646 4.168449 3.284159 2.359120 13 H 4.326051 2.553900 3.194204 3.810045 3.052068 14 C 2.500158 3.651073 3.890154 2.332544 2.908223 15 H 2.552951 4.327149 4.035377 3.051900 3.810143 16 H 2.588689 4.351792 4.844852 2.359026 3.283443 11 12 13 14 15 11 C 0.000000 12 H 1.084121 0.000000 13 H 1.084583 1.816557 0.000000 14 C 1.430722 2.171496 2.169213 0.000000 15 H 2.169190 3.066365 2.466648 1.084608 0.000000 16 H 2.171423 2.474195 3.066436 1.084149 1.816538 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372664 3.9731258 2.5035476 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 144.3269331985 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100380160786 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.26D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005002992 -0.012394506 -0.006879708 2 6 -0.046240304 -0.011516606 -0.011339143 3 6 -0.046285517 0.011324311 -0.011346489 4 6 0.004943806 0.012425057 -0.006885308 5 1 0.001586208 0.000719147 0.001898831 6 1 -0.000729355 -0.000573411 -0.000531020 7 1 -0.000736903 0.000571695 -0.000535147 8 1 0.001585933 -0.000710421 0.001896060 9 1 0.003169841 0.001242277 0.001419040 10 1 0.003178576 -0.001229309 0.001423247 11 6 0.041990473 -0.021857198 0.017449367 12 1 -0.002376514 0.000974261 -0.001338136 13 1 -0.002317216 0.000956933 -0.000664604 14 6 0.041910634 0.022020754 0.017437513 15 1 -0.002317140 -0.000971297 -0.000666904 16 1 -0.002365515 -0.000981687 -0.001337598 ------------------------------------------------------------------- Cartesian Forces: Max 0.046285517 RMS 0.014730098 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 = 0.000021086 at pt 28 Maximum DWI gradient std dev = 0.006504658 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 1.239880 0.686418 -0.291147 2 6 0 0.280512 1.393415 0.497069 3 6 0 0.286748 -1.392392 0.497185 4 6 0 1.242986 -0.681260 -0.291017 5 1 0 1.843007 1.238627 -1.009125 6 1 0 0.219328 2.470715 0.394705 7 1 0 0.230112 -2.469923 0.394874 8 1 0 1.848696 -1.230866 -1.008826 9 1 0 0.091630 1.060130 1.515909 10 1 0 0.095911 -1.059736 1.515838 11 6 0 -1.418366 -0.726307 -0.224191 12 1 0 -2.051861 -1.237265 0.493364 13 1 0 -1.358667 -1.231367 -1.183160 14 6 0 -1.421489 0.720553 -0.223647 15 1 0 -1.364590 1.226526 -1.182336 16 1 0 -2.057218 1.228093 0.494402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428817 0.000000 3 C 2.418962 2.785814 0.000000 4 C 1.367681 2.419032 1.428762 0.000000 5 H 1.088205 2.175770 3.407810 2.135807 0.000000 6 H 2.166942 1.083881 3.865055 3.384234 2.474897 7 H 3.384190 3.865018 1.083858 2.166951 4.280886 8 H 2.135813 3.407899 2.175739 1.088210 2.469500 9 H 2.173382 1.088480 2.662844 2.760986 3.078146 10 H 2.760962 2.662690 1.088455 2.173419 3.835395 11 C 3.011070 2.810627 1.967604 2.662572 3.887627 12 H 3.892501 3.515744 2.343751 3.432260 4.853608 13 H 3.350526 3.521300 2.357303 2.804841 4.047452 14 C 2.662443 1.966973 2.811087 3.011485 3.397397 15 H 2.805209 2.356823 3.522278 3.351649 3.212293 16 H 3.432398 2.343570 3.515840 3.892796 4.180008 6 7 8 9 10 6 H 0.000000 7 H 4.940650 0.000000 8 H 4.280940 2.474966 0.000000 9 H 1.806421 3.706369 3.835393 0.000000 10 H 3.706246 1.806432 3.078225 2.119871 0.000000 11 C 3.645000 2.478087 3.397636 2.915372 2.330646 12 H 4.349385 2.595485 4.179828 3.304266 2.385350 13 H 4.322630 2.558990 3.212098 3.826132 3.070805 14 C 2.477440 3.645475 3.888271 2.330428 2.915089 15 H 2.558097 4.323702 4.048962 3.070633 3.826252 16 H 2.595518 4.349380 4.854107 2.385212 3.303553 11 12 13 14 15 11 C 0.000000 12 H 1.085024 0.000000 13 H 1.085482 1.814189 0.000000 14 C 1.446863 2.178193 2.175913 0.000000 15 H 2.175889 3.057871 2.457900 1.085509 0.000000 16 H 2.178116 2.465365 3.057962 1.085055 1.814163 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499323 4.0103902 2.5189055 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 144.4345373090 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916064692437E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-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=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-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 0.004827657 -0.011830744 -0.007525195 2 6 -0.054773175 -0.014353299 -0.014756374 3 6 -0.054833805 0.014127462 -0.014766913 4 6 0.004772567 0.011861025 -0.007530760 5 1 0.001975733 0.000932338 0.002429354 6 1 -0.000999736 -0.000722139 -0.000699776 7 1 -0.001008681 0.000719469 -0.000704146 8 1 0.001976539 -0.000921734 0.002426671 9 1 0.003500781 0.001465622 0.001367887 10 1 0.003510496 -0.001451045 0.001372370 11 6 0.050552286 -0.024372884 0.021339555 12 1 -0.002534966 0.001266787 -0.001561023 13 1 -0.002452034 0.001244748 -0.000576541 14 6 0.050459508 0.024569277 0.021324183 15 1 -0.002450881 -0.001260277 -0.000578863 16 1 -0.002522289 -0.001274608 -0.001560429 ------------------------------------------------------------------- Cartesian Forces: Max 0.054833805 RMS 0.017435881 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018829 at pt 45 Maximum DWI gradient std dev = 0.004531675 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # 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 1.241245 0.683001 -0.293449 2 6 0 0.263011 1.388722 0.492117 3 6 0 0.269227 -1.387771 0.492229 4 6 0 1.244335 -0.677835 -0.293321 5 1 0 1.850710 1.242344 -0.999592 6 1 0 0.215191 2.467907 0.391869 7 1 0 0.225940 -2.467126 0.392023 8 1 0 1.856404 -1.234543 -0.999303 9 1 0 0.104335 1.065569 1.520793 10 1 0 0.108653 -1.065122 1.520739 11 6 0 -1.402064 -0.733819 -0.217260 12 1 0 -2.061054 -1.232380 0.487705 13 1 0 -1.367360 -1.226544 -1.185156 14 6 0 -1.405216 0.728128 -0.216722 15 1 0 -1.373278 1.221648 -1.184341 16 1 0 -2.066364 1.223180 0.488746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439479 0.000000 3 C 2.418720 2.776501 0.000000 4 C 1.360840 2.418795 1.439422 0.000000 5 H 1.087636 2.183441 3.412350 2.133916 0.000000 6 H 2.169870 1.084885 3.857362 3.379987 2.472467 7 H 3.379943 3.857325 1.084860 2.169882 4.282130 8 H 2.133922 3.412442 2.183410 1.087641 2.476894 9 H 2.174948 1.089853 2.665335 2.762258 3.071387 10 H 2.762241 2.665191 1.089826 2.174990 3.835523 11 C 3.000044 2.789422 1.929829 2.648084 3.885590 12 H 3.896673 3.503066 2.335460 3.441383 4.861914 13 H 3.353554 3.508700 2.349049 2.813788 4.060274 14 C 2.647958 1.929202 2.789875 3.000454 3.387973 15 H 2.814170 2.348588 3.509669 3.354676 3.229343 16 H 3.441496 2.335252 3.503150 3.896949 4.190344 6 7 8 9 10 6 H 0.000000 7 H 4.935044 0.000000 8 H 4.282181 2.472542 0.000000 9 H 1.803693 3.710639 3.835511 0.000000 10 H 3.710524 1.803710 3.071474 2.130695 0.000000 11 C 3.638351 2.454786 3.388205 2.920251 2.326514 12 H 4.345410 2.600787 4.190188 3.322160 2.408892 13 H 4.317458 2.562253 3.229127 3.839509 3.086509 14 C 2.454166 3.638803 3.886217 2.326279 2.919986 15 H 2.561412 4.318504 4.061768 3.086333 3.839648 16 H 2.600811 4.345384 4.862386 2.408713 3.321450 11 12 13 14 15 11 C 0.000000 12 H 1.086189 0.000000 13 H 1.086648 1.810997 0.000000 14 C 1.461951 2.184017 2.181752 0.000000 15 H 2.181726 3.048118 2.448200 1.086678 0.000000 16 H 2.183937 2.455565 3.048229 1.086221 1.810964 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643874 4.0503874 2.5348861 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 144.5671054930 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817293913292E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-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 0.003936836 -0.010016488 -0.007429866 2 6 -0.059478707 -0.016455214 -0.017597374 3 6 -0.059555506 0.016213134 -0.017611532 4 6 0.003890995 0.010043445 -0.007435253 5 1 0.002219267 0.001090886 0.002846220 6 1 -0.001279508 -0.000846989 -0.000861802 7 1 -0.001289402 0.000843270 -0.000866268 8 1 0.002221032 -0.001079116 0.002843744 9 1 0.003461195 0.001564513 0.001104066 10 1 0.003471560 -0.001550157 0.001108483 11 6 0.055886520 -0.024614442 0.023965849 12 1 -0.002364980 0.001494994 -0.001640135 13 1 -0.002278757 0.001470110 -0.000364942 14 6 0.055787165 0.024829216 0.023945577 15 1 -0.002276409 -0.001485352 -0.000367289 16 1 -0.002351300 -0.001501810 -0.001639477 ------------------------------------------------------------------- Cartesian Forces: Max 0.059555506 RMS 0.018978030 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 = 0.000014007 at pt 45 Maximum DWI gradient std dev = 0.003305067 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30634 # 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 1.242217 0.680375 -0.295529 2 6 0 0.245524 1.383774 0.486700 3 6 0 0.251715 -1.382893 0.486807 4 6 0 1.245296 -0.675201 -0.295402 5 1 0 1.858625 1.246320 -0.989318 6 1 0 0.210338 2.464864 0.388650 7 1 0 0.221053 -2.464097 0.388788 8 1 0 1.864327 -1.238476 -0.989036 9 1 0 0.115781 1.070902 1.524273 10 1 0 0.120134 -1.070408 1.524233 11 6 0 -1.385479 -0.740773 -0.210097 12 1 0 -2.068778 -1.227079 0.482265 13 1 0 -1.374636 -1.221308 -1.186188 14 6 0 -1.388660 0.735145 -0.209566 15 1 0 -1.380544 1.216361 -1.185381 16 1 0 -2.074040 1.217857 0.483308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449155 0.000000 3 C 2.418722 2.766674 0.000000 4 C 1.355579 2.418803 1.449097 0.000000 5 H 1.087012 2.190803 3.416704 2.133058 0.000000 6 H 2.171929 1.086098 3.849232 3.376252 2.469918 7 H 3.376207 3.849195 1.086071 2.171944 4.283458 8 H 2.133064 3.416799 2.190773 1.087017 2.484803 9 H 2.175557 1.091457 2.667569 2.763313 3.063726 10 H 2.763303 2.667434 1.091428 2.175604 3.835038 11 C 2.988603 2.767562 1.891665 2.632974 3.883289 12 H 3.899491 3.488920 2.325723 3.448539 4.869060 13 H 3.355233 3.494269 2.338811 2.820598 4.072090 14 C 2.632851 1.891048 2.768005 2.989008 3.378487 15 H 2.820992 2.338371 3.495226 3.356353 3.245235 16 H 3.448628 2.325493 3.488990 3.899750 4.199439 6 7 8 9 10 6 H 0.000000 7 H 4.928973 0.000000 8 H 4.283506 2.469999 0.000000 9 H 1.800475 3.714381 3.835018 0.000000 10 H 3.714274 1.800497 3.063818 2.141314 0.000000 11 C 3.630598 2.430937 3.378711 2.923010 2.320222 12 H 4.339767 2.604281 4.199306 3.337482 2.429316 13 H 4.310466 2.563454 3.245002 3.849956 3.098949 14 C 2.430347 3.631027 3.883900 2.319972 2.922763 15 H 2.562663 4.311484 4.073569 3.098769 3.850111 16 H 2.604299 4.339720 4.869507 2.429098 3.336777 11 12 13 14 15 11 C 0.000000 12 H 1.087546 0.000000 13 H 1.088018 1.807098 0.000000 14 C 1.475922 2.188952 2.186708 0.000000 15 H 2.186682 3.037286 2.437675 1.088049 0.000000 16 H 2.188872 2.444941 3.037417 1.087580 1.807059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808120 4.0932150 2.5515556 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 144.7263638493 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712852321115E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0034 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=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-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 0.002727643 -0.007917983 -0.006934865 2 6 -0.061425621 -0.017838566 -0.019808993 3 6 -0.061518224 0.017592773 -0.019827309 4 6 0.002691623 0.007940189 -0.006939971 5 1 0.002346983 0.001198500 0.003166517 6 1 -0.001542934 -0.000939327 -0.001010707 7 1 -0.001553408 0.000934632 -0.001015165 8 1 0.002349518 -0.001186145 0.003164316 9 1 0.003185593 0.001574091 0.000746418 10 1 0.003196177 -0.001561068 0.000750476 11 6 0.058739536 -0.023504364 0.025581862 12 1 -0.002003113 0.001652999 -0.001605799 13 1 -0.001922511 0.001629426 -0.000107609 14 6 0.058636937 0.023726454 0.025556019 15 1 -0.001919092 -0.001643485 -0.000110032 16 1 -0.001989106 -0.001658126 -0.001605159 ------------------------------------------------------------------- Cartesian Forces: Max 0.061518224 RMS 0.019695262 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 = 0.000010191 at pt 45 Maximum DWI gradient std dev = 0.002476581 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56760 # 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 1.242812 0.678382 -0.297398 2 6 0 0.228099 1.378616 0.480844 3 6 0 0.234263 -1.377805 0.480945 4 6 0 1.245882 -0.673203 -0.297273 5 1 0 1.866677 1.250513 -0.978289 6 1 0 0.204743 2.461618 0.385013 7 1 0 0.215422 -2.460869 0.385137 8 1 0 1.872389 -1.242628 -0.978014 9 1 0 0.125850 1.076078 1.526402 10 1 0 0.130238 -1.075543 1.526376 11 6 0 -1.368668 -0.747171 -0.202725 12 1 0 -2.074950 -1.221440 0.477168 13 1 0 -1.380407 -1.215718 -1.186304 14 6 0 -1.371878 0.741606 -0.202202 15 1 0 -1.386303 1.210727 -1.185506 16 1 0 -2.080166 1.212203 0.478213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457954 0.000000 3 C 2.418862 2.756428 0.000000 4 C 1.351589 2.418948 1.457896 0.000000 5 H 1.086349 2.197821 3.420847 2.133039 0.000000 6 H 2.173294 1.087485 3.840735 3.372920 2.467264 7 H 3.372875 3.840699 1.087457 2.173311 4.284849 8 H 2.133045 3.420946 2.197792 1.086353 2.493148 9 H 2.175320 1.093241 2.669508 2.764100 3.055222 10 H 2.764096 2.669384 1.093211 2.175370 3.833941 11 C 2.976742 2.745160 1.853237 2.617304 3.880683 12 H 3.900875 3.473376 2.314504 3.453729 4.874970 13 H 3.355450 3.478109 2.326617 2.825259 4.082784 14 C 2.617187 1.852637 2.745592 2.977145 3.368908 15 H 2.825663 2.326199 3.479049 3.356567 3.259816 16 H 3.453798 2.314257 3.473431 3.901118 4.207188 6 7 8 9 10 6 H 0.000000 7 H 4.922499 0.000000 8 H 4.284895 2.467353 0.000000 9 H 1.796862 3.717594 3.833914 0.000000 10 H 3.717495 1.796889 3.055319 2.151625 0.000000 11 C 3.621793 2.406591 3.369124 2.923645 2.311782 12 H 4.332483 2.605851 4.207076 3.350074 2.446422 13 H 4.301691 2.562518 3.259569 3.857449 3.108107 14 C 2.406034 3.622200 3.881280 2.311522 2.923416 15 H 2.561774 4.302680 4.084247 3.107922 3.857620 16 H 2.605865 4.332417 4.875394 2.446167 3.349375 11 12 13 14 15 11 C 0.000000 12 H 1.089046 0.000000 13 H 1.089542 1.802654 0.000000 14 C 1.488780 2.193034 2.190809 0.000000 15 H 2.190783 3.025583 2.426452 1.089573 0.000000 16 H 2.192955 2.433648 3.025735 1.089080 1.802611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992438 4.1388293 2.5689139 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 144.9124829390 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606537014082E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0029 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=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 0.001447102 -0.006006054 -0.006253182 2 6 -0.061305863 -0.018521679 -0.021358907 3 6 -0.061413213 0.018281569 -0.021381875 4 6 0.001419362 0.006023144 -0.006257991 5 1 0.002386177 0.001260535 0.003405211 6 1 -0.001768983 -0.000993950 -0.001141892 7 1 -0.001779732 0.000988451 -0.001146287 8 1 0.002389245 -0.001248046 0.003403337 9 1 0.002776986 0.001525665 0.000371496 10 1 0.002787360 -0.001514554 0.000374971 11 6 0.059603764 -0.021635572 0.026352759 12 1 -0.001550791 0.001743889 -0.001488167 13 1 -0.001478987 0.001727639 0.000144796 14 6 0.059499376 0.021856151 0.026321114 15 1 -0.001474736 -0.001740075 0.000142235 16 1 -0.001537068 -0.001747113 -0.001487619 ------------------------------------------------------------------- Cartesian Forces: Max 0.061413213 RMS 0.019788416 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= -0.0038916145 Current lowest Hessian eigenvalue = 0.0003090002 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967831 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82887 # 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 1.243051 0.676876 -0.299078 2 6 0 0.210779 1.373306 0.474582 3 6 0 0.216909 -1.372561 0.474675 4 6 0 1.246114 -0.671693 -0.298954 5 1 0 1.874828 1.254894 -0.966464 6 1 0 0.198408 2.458216 0.380928 7 1 0 0.209050 -2.457486 0.381037 8 1 0 1.880551 -1.246966 -0.966195 9 1 0 0.134511 1.081086 1.527284 10 1 0 0.138933 -1.080517 1.527269 11 6 0 -1.351687 -0.753032 -0.195167 12 1 0 -2.079576 -1.215528 0.472510 13 1 0 -1.384674 -1.209822 -1.185591 14 6 0 -1.354928 0.747529 -0.194653 15 1 0 -1.390554 1.204791 -1.184803 16 1 0 -2.084745 1.206283 0.473556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465998 0.000000 3 C 2.419061 2.745874 0.000000 4 C 1.348573 2.419152 1.465940 0.000000 5 H 1.085657 2.204472 3.424778 2.133681 0.000000 6 H 2.174134 1.089015 3.831969 3.369905 2.464515 7 H 3.369858 3.831934 1.088987 2.174154 4.286297 8 H 2.133687 3.424880 2.204446 1.085661 2.501867 9 H 2.174361 1.095167 2.671173 2.764606 3.045931 10 H 2.764607 2.671060 1.095137 2.174414 3.832256 11 C 2.964473 2.722347 1.814663 2.601145 3.877766 12 H 3.900819 3.456558 2.301849 3.457039 4.879646 13 H 3.354173 3.460374 2.312583 2.827852 4.092333 14 C 2.601037 1.814087 2.722766 2.964875 3.359231 15 H 2.828264 2.312190 3.461294 3.355285 3.273057 16 H 3.457089 2.301593 3.456596 3.901049 4.213578 6 7 8 9 10 6 H 0.000000 7 H 4.915714 0.000000 8 H 4.286341 2.464611 0.000000 9 H 1.792959 3.720341 3.832222 0.000000 10 H 3.720251 1.792989 3.046030 2.161608 0.000000 11 C 3.612035 2.381822 3.359437 2.922261 2.301300 12 H 4.323655 2.605501 4.213485 3.359936 2.460188 13 H 4.291227 2.559482 3.272797 3.862108 3.114115 14 C 2.381302 3.612418 3.878351 2.301034 2.922052 15 H 2.558786 4.292186 4.093779 3.113927 3.862292 16 H 2.605515 4.323570 4.880050 2.459902 3.359243 11 12 13 14 15 11 C 0.000000 12 H 1.090650 0.000000 13 H 1.091186 1.797838 0.000000 14 C 1.500564 2.196318 2.194098 0.000000 15 H 2.194074 3.013201 2.414620 1.091217 0.000000 16 H 2.196242 2.421817 3.013375 1.090684 1.797792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196197 4.1871081 2.5869152 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 145.1246437177 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501299329898E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0024 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=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-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 0.000230603 -0.004436713 -0.005497266 2 6 -0.059493531 -0.018517618 -0.022220726 3 6 -0.059613934 0.018290769 -0.022248682 4 6 0.000208894 0.004448924 -0.005501791 5 1 0.002357401 0.001282033 0.003571049 6 1 -0.001942101 -0.001007686 -0.001252353 7 1 -0.001952851 0.001001636 -0.001256643 8 1 0.002360759 -0.001269770 0.003569530 9 1 0.002307789 0.001443656 0.000024993 10 1 0.002317580 -0.001434678 0.000027714 11 6 0.058746869 -0.019330589 0.026362429 12 1 -0.001077361 0.001773742 -0.001312727 13 1 -0.001015939 0.001772065 0.000362245 14 6 0.058641397 0.019542092 0.026325142 15 1 -0.001011142 -0.001782695 0.000359444 16 1 -0.001064432 -0.001775169 -0.001312358 ------------------------------------------------------------------- Cartesian Forces: Max 0.059613934 RMS 0.019354850 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 = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001660995 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09014 # 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 1.242955 0.675734 -0.300588 2 6 0 0.193599 1.367905 0.467944 3 6 0 0.199692 -1.367225 0.468029 4 6 0 1.246012 -0.670548 -0.300465 5 1 0 1.883078 1.259448 -0.953760 6 1 0 0.191346 2.454712 0.376346 7 1 0 0.201951 -2.454004 0.376440 8 1 0 1.888813 -1.251477 -0.953495 9 1 0 0.141798 1.085960 1.527041 10 1 0 0.146253 -1.085363 1.527034 11 6 0 -1.334588 -0.758378 -0.187441 12 1 0 -2.082715 -1.209389 0.468363 13 1 0 -1.387493 -1.203634 -1.184154 14 6 0 -1.337860 0.752936 -0.186939 15 1 0 -1.393356 1.198569 -1.183376 16 1 0 -2.087842 1.200140 0.469409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473394 0.000000 3 C 2.419267 2.735137 0.000000 4 C 1.346286 2.419363 1.473339 0.000000 5 H 1.084948 2.210734 3.428510 2.134838 0.000000 6 H 2.174600 1.090663 3.823046 3.367142 2.461665 7 H 3.367094 3.823013 1.090634 2.174621 4.287813 8 H 2.134845 3.428615 2.210714 1.084951 2.510931 9 H 2.172800 1.097206 2.672635 2.764849 3.035873 10 H 2.764855 2.672534 1.097176 2.172854 3.830018 11 C 2.951815 2.699253 1.776050 2.584567 3.874564 12 H 3.899367 3.438612 2.287858 3.458594 4.883145 13 H 3.351414 3.441235 2.296873 2.828504 4.100791 14 C 2.584470 1.775508 2.699654 2.952218 3.349480 15 H 2.828924 2.296511 3.442128 3.352521 3.285035 16 H 3.458628 2.287601 3.438630 3.899585 4.218665 6 7 8 9 10 6 H 0.000000 7 H 4.908728 0.000000 8 H 4.287856 2.461768 0.000000 9 H 1.788864 3.722748 3.829978 0.000000 10 H 3.722667 1.788896 3.035974 2.171328 0.000000 11 C 3.601428 2.356706 3.349672 2.919032 2.288938 12 H 4.313405 2.603309 4.218588 3.367178 2.470722 13 H 4.279181 2.554449 3.284763 3.864137 3.117196 14 C 2.356227 3.601788 3.875138 2.288673 2.918842 15 H 2.553803 4.280108 4.102220 3.117008 3.864333 16 H 2.603326 4.313301 4.883530 2.470408 3.366493 11 12 13 14 15 11 C 0.000000 12 H 1.092329 0.000000 13 H 1.092927 1.792813 0.000000 14 C 1.511317 2.198852 2.196603 0.000000 15 H 2.196585 3.000287 2.402211 1.092957 0.000000 16 H 2.198781 2.409535 3.000482 1.092363 1.792766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418221 4.2379041 2.6054879 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 145.3615491127 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399726472107E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0019 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=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-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 -0.000847408 -0.003214991 -0.004720349 2 6 -0.056151572 -0.017823940 -0.022360502 3 6 -0.056282473 0.017616928 -0.022393470 4 6 -0.000865340 0.003222906 -0.004724632 5 1 0.002275118 0.001266403 0.003666798 6 1 -0.002050703 -0.000978254 -0.001339990 7 1 -0.002061189 0.000971940 -0.001344137 8 1 0.002278509 -0.001254666 0.003665649 9 1 0.001828180 0.001346480 -0.000266544 10 1 0.001837080 -0.001339609 -0.000264684 11 6 0.056274388 -0.016744402 0.025635628 12 1 -0.000629438 0.001748733 -0.001099914 13 1 -0.000580589 0.001769288 0.000527868 14 6 0.056168680 0.016940075 0.025593260 15 1 -0.000575528 -0.001778219 0.000524808 16 1 -0.000617715 -0.001748671 -0.001099788 ------------------------------------------------------------------- Cartesian Forces: Max 0.056282473 RMS 0.018427768 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489181 at pt 71 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35142 # 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 1.242540 0.674859 -0.301948 2 6 0 0.176596 1.362483 0.460953 3 6 0 0.182647 -1.361865 0.461026 4 6 0 1.245591 -0.669671 -0.301827 5 1 0 1.891477 1.264177 -0.940019 6 1 0 0.183558 2.451171 0.371185 7 1 0 0.194124 -2.450486 0.371264 8 1 0 1.897225 -1.256163 -0.939758 9 1 0 0.147791 1.090783 1.525793 10 1 0 0.152277 -1.090163 1.525793 11 6 0 -1.317417 -0.763221 -0.179562 12 1 0 -2.084461 -1.203037 0.464781 13 1 0 -1.388960 -1.197134 -1.182098 14 6 0 -1.320722 0.757837 -0.179074 15 1 0 -1.394805 1.192039 -1.181332 16 1 0 -2.089546 1.193789 0.465827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480230 0.000000 3 C 2.419451 2.724354 0.000000 4 C 1.344533 2.419552 1.480178 0.000000 5 H 1.084228 2.216575 3.432073 2.136405 0.000000 6 H 2.174818 1.092404 3.814093 3.364597 2.458699 7 H 3.364546 3.814064 1.092376 2.174842 4.289428 8 H 2.136412 3.432180 2.216562 1.084230 2.520346 9 H 2.170739 1.099334 2.674028 2.764880 3.025019 10 H 2.764889 2.673939 1.099305 2.170793 3.827265 11 C 2.938780 2.675995 1.737503 2.567627 3.871128 12 H 3.896575 3.419691 2.272668 3.458528 4.885559 13 H 3.347210 3.420851 2.279680 2.827358 4.108275 14 C 2.567546 1.737007 2.676374 2.939185 3.339706 15 H 2.827787 2.279354 3.421713 3.348310 3.295920 16 H 3.458549 2.272417 3.419686 3.896783 4.222547 6 7 8 9 10 6 H 0.000000 7 H 4.901668 0.000000 8 H 4.289469 2.458808 0.000000 9 H 1.784672 3.725006 3.827220 0.000000 10 H 3.724935 1.784703 3.025118 2.180951 0.000000 11 C 3.590064 2.331315 3.339881 2.914172 2.274890 12 H 4.301849 2.599389 4.222484 3.371988 2.478202 13 H 4.265634 2.547544 3.295637 3.863787 3.117616 14 C 2.330884 3.590399 3.871694 2.274633 2.914001 15 H 2.546950 4.266525 4.109685 3.117432 3.863992 16 H 2.599416 4.301725 4.885926 2.477865 3.371311 11 12 13 14 15 11 C 0.000000 12 H 1.094063 0.000000 13 H 1.094750 1.787727 0.000000 14 C 1.521061 2.200653 2.198323 0.000000 15 H 2.198311 2.986922 2.389181 1.094779 0.000000 16 H 2.200591 2.396832 2.987139 1.094095 1.787681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657084 4.2910773 2.6245440 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 145.6217477658 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304337260485E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0014 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=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-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 -0.001740026 -0.002288142 -0.003942542 2 6 -0.051307777 -0.016418002 -0.021730521 3 6 -0.051445269 0.016236803 -0.021767972 4 6 -0.001756154 0.002292566 -0.003946649 5 1 0.002148957 0.001214680 0.003689459 6 1 -0.002085263 -0.000903424 -0.001403041 7 1 -0.002095209 0.000897150 -0.001407003 8 1 0.002152113 -0.001203727 0.003688683 9 1 0.001373289 0.001247987 -0.000487920 10 1 0.001381068 -0.001243031 -0.000486959 11 6 0.052176573 -0.013936840 0.024155156 12 1 -0.000238899 0.001673235 -0.000865528 13 1 -0.000206100 0.001723364 0.000632491 14 6 0.052072420 0.014110335 0.024108856 15 1 -0.000201027 -0.001730832 0.000629180 16 1 -0.000228696 -0.001672122 -0.000865689 ------------------------------------------------------------------- Cartesian Forces: Max 0.052176573 RMS 0.017000716 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 = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431301 at pt 71 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61271 # 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 1.241808 0.674177 -0.303175 2 6 0 0.159814 1.357126 0.453611 3 6 0 0.165816 -1.356566 0.453671 4 6 0 1.244853 -0.668988 -0.303055 5 1 0 1.900142 1.269106 -0.924973 6 1 0 0.175006 2.447671 0.365294 7 1 0 0.185533 -2.447012 0.365356 8 1 0 1.905902 -1.261048 -0.924714 9 1 0 0.152605 1.095708 1.523648 10 1 0 0.157120 -1.095071 1.523650 11 6 0 -1.300217 -0.767547 -0.171534 12 1 0 -2.084916 -1.196450 0.461822 13 1 0 -1.389193 -1.190251 -1.179523 14 6 0 -1.303557 0.762218 -0.171062 15 1 0 -1.395018 1.185127 -1.178771 16 1 0 -2.089962 1.187208 0.462866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486559 0.000000 3 C 2.419605 2.713698 0.000000 4 C 1.343168 2.419709 1.486512 0.000000 5 H 1.083502 2.221932 3.435505 2.138315 0.000000 6 H 2.174902 1.094221 3.805274 3.362265 2.455585 7 H 3.362212 3.805248 1.094194 2.174926 4.291196 8 H 2.138323 3.435614 2.221928 1.083504 2.530160 9 H 2.168256 1.101530 2.675569 2.764779 3.013253 10 H 2.764792 2.675493 1.101503 2.168309 3.824031 11 C 2.925369 2.652684 1.699140 2.550371 3.867547 12 H 3.892500 3.399946 2.256435 3.456966 4.887008 13 H 3.341592 3.399364 2.261203 2.824555 4.114967 14 C 2.550311 1.698702 2.653035 2.925777 3.330016 15 H 2.824993 2.260919 3.400187 3.342684 3.305986 16 H 3.456980 2.256202 3.399912 3.892697 4.225368 6 7 8 9 10 6 H 0.000000 7 H 4.894694 0.000000 8 H 4.291237 2.455699 0.000000 9 H 1.780474 3.727410 3.823980 0.000000 10 H 3.727349 1.780504 3.013349 2.190784 0.000000 11 C 3.578001 2.305712 3.330168 2.907929 2.259369 12 H 4.289077 2.593867 4.225314 3.374606 2.482838 13 H 4.250606 2.538870 3.305690 3.861331 3.115652 14 C 2.305337 3.578309 3.868104 2.259129 2.907775 15 H 2.538332 4.251459 4.116356 3.115477 3.861543 16 H 2.593910 4.288932 4.887357 2.482486 3.373935 11 12 13 14 15 11 C 0.000000 12 H 1.095833 0.000000 13 H 1.096649 1.782717 0.000000 14 C 1.529769 2.201692 2.199196 0.000000 15 H 2.199193 2.973115 2.375385 1.096674 0.000000 16 H 2.201642 2.383664 2.973353 1.095862 1.782673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911239 4.3465146 2.6439768 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 145.9037917895 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000293 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217760314942E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0010 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=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-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 -0.002406426 -0.001589602 -0.003164260 2 6 -0.044906015 -0.014257429 -0.020268906 3 6 -0.045044107 0.014107484 -0.020309434 4 6 -0.002422372 0.001591533 -0.003168285 5 1 0.001984275 0.001124447 0.003629378 6 1 -0.002036152 -0.000780656 -0.001439524 7 1 -0.002045239 0.000774727 -0.001443235 8 1 0.001986913 -0.001114517 0.003628954 9 1 0.000968358 0.001158853 -0.000630013 10 1 0.000974880 -0.001155504 -0.000629915 11 6 0.046361171 -0.010920231 0.021874032 12 1 0.000071425 0.001548454 -0.000621646 13 1 0.000083190 0.001634288 0.000671320 14 6 0.046262129 0.011065576 0.021825824 15 1 0.000088074 -0.001640615 0.000667828 16 1 0.000079897 -0.001546807 -0.000622116 ------------------------------------------------------------------- Cartesian Forces: Max 0.046361171 RMS 0.015042720 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509107 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87399 # 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 1.240746 0.673634 -0.304274 2 6 0 0.143321 1.351964 0.445894 3 6 0 0.149270 -1.351457 0.445937 4 6 0 1.243785 -0.668445 -0.304156 5 1 0 1.909306 1.274286 -0.908142 6 1 0 0.165590 2.444329 0.358383 7 1 0 0.176077 -2.443696 0.358428 8 1 0 1.915077 -1.266183 -0.907884 9 1 0 0.156387 1.101015 1.520682 10 1 0 0.160930 -1.100365 1.520683 11 6 0 -1.283047 -0.771296 -0.163344 12 1 0 -2.084177 -1.189562 0.459567 13 1 0 -1.388321 -1.182841 -1.176515 14 6 0 -1.286426 0.766020 -0.162892 15 1 0 -1.394123 1.177689 -1.175780 16 1 0 -2.089187 1.180327 0.460608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492389 0.000000 3 C 2.419738 2.703427 0.000000 4 C 1.342083 2.419845 1.492350 0.000000 5 H 1.082779 2.226690 3.438863 2.140542 0.000000 6 H 2.174956 1.096091 3.796830 3.360182 2.452270 7 H 3.360126 3.796809 1.096068 2.174980 4.293213 8 H 2.140551 3.438972 2.226697 1.082780 2.540475 9 H 2.165399 1.103773 2.677638 2.764680 3.000322 10 H 2.764696 2.677574 1.103749 2.165449 3.820337 11 C 2.911566 2.629436 1.661126 2.532841 3.863968 12 H 3.887167 3.379540 2.239348 3.454007 4.887646 13 H 3.334560 3.376888 2.241644 2.820211 4.121145 14 C 2.532809 1.660761 2.629753 2.911977 3.320607 15 H 2.820661 2.241413 3.377663 3.335640 3.315661 16 H 3.454017 2.239144 3.379472 3.887354 4.227322 6 7 8 9 10 6 H 0.000000 7 H 4.888036 0.000000 8 H 4.293254 2.452388 0.000000 9 H 1.776377 3.730443 3.820282 0.000000 10 H 3.730392 1.776402 3.000411 2.201385 0.000000 11 C 3.565248 2.279958 3.320730 2.900597 2.242612 12 H 4.275144 2.586856 4.227271 3.375328 2.484840 13 H 4.234018 2.528467 3.315350 3.857070 3.111569 14 C 2.279649 3.565524 3.864515 2.242399 2.900458 15 H 2.527991 4.234826 4.122509 3.111409 3.857283 16 H 2.586923 4.274974 4.887976 2.484481 3.374662 11 12 13 14 15 11 C 0.000000 12 H 1.097622 0.000000 13 H 1.098620 1.777927 0.000000 14 C 1.537320 2.201854 2.199061 0.000000 15 H 2.199069 2.958785 2.360537 1.098641 0.000000 16 H 2.201820 2.369895 2.959045 1.097647 1.777888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178893 4.4041339 2.6636362 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 146.2061531216 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142832906664E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0007 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=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-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 -0.002794465 -0.001056368 -0.002370957 2 6 -0.036852350 -0.011287309 -0.017904932 3 6 -0.036981985 0.011173249 -0.017945803 4 6 -0.002811423 0.001057029 -0.002375021 5 1 0.001781740 0.000988068 0.003467106 6 1 -0.001890908 -0.000607264 -0.001446466 7 1 -0.001898734 0.000601968 -0.001449818 8 1 0.001783547 -0.000979390 0.003466978 9 1 0.000632501 0.001087824 -0.000686932 10 1 0.000637748 -0.001085692 -0.000687564 11 6 0.038684565 -0.007700262 0.018727792 12 1 0.000283618 0.001370784 -0.000377851 13 1 0.000267241 0.001496007 0.000642318 14 6 0.038596857 0.007812061 0.018680963 15 1 0.000271790 -0.001501547 0.000638810 16 1 0.000290258 -0.001369157 -0.000378622 ------------------------------------------------------------------- Cartesian Forces: Max 0.038684565 RMS 0.012511922 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 = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813521 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13527 # 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 1.239314 0.673194 -0.305229 2 6 0 0.127254 1.347239 0.437713 3 6 0 0.133142 -1.346779 0.437737 4 6 0 1.242344 -0.668004 -0.305113 5 1 0 1.919444 1.279793 -0.888626 6 1 0 0.155083 2.441353 0.349841 7 1 0 0.165528 -2.440749 0.349868 8 1 0 1.925223 -1.271641 -0.888368 9 1 0 0.159339 1.107274 1.516921 10 1 0 0.163909 -1.106614 1.516918 11 6 0 -1.266020 -0.774318 -0.154958 12 1 0 -2.082323 -1.182243 0.458190 13 1 0 -1.386507 -1.174639 -1.173143 14 6 0 -1.269438 0.769088 -0.154528 15 1 0 -1.392285 1.169456 -1.172428 16 1 0 -2.087299 1.173014 0.459226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497657 0.000000 3 C 2.419898 2.694025 0.000000 4 C 1.341202 2.420005 1.497628 0.000000 5 H 1.082077 2.230621 3.442237 2.143097 0.000000 6 H 2.175100 1.097989 3.789215 3.358452 2.448672 7 H 3.358394 3.789200 1.097970 2.175122 4.295640 8 H 2.143107 3.442343 2.230640 1.082076 2.551440 9 H 2.162175 1.106030 2.680989 2.764837 2.985698 10 H 2.764857 2.680937 1.106011 2.162220 3.816213 11 C 2.897339 2.606430 1.623778 2.515102 3.860676 12 H 3.880557 3.358709 2.221660 3.449707 4.887706 13 H 3.326063 3.353535 2.221238 2.814429 4.127287 14 C 2.515103 1.623502 2.606703 2.897751 3.311902 15 H 2.814893 2.221072 3.354250 3.327125 3.325698 16 H 3.449719 2.221500 3.358598 3.880732 4.228723 6 7 8 9 10 6 H 0.000000 7 H 4.882113 0.000000 8 H 4.295682 2.448790 0.000000 9 H 1.772529 3.735039 3.816151 0.000000 10 H 3.734999 1.772547 2.985777 2.213893 0.000000 11 C 3.551745 2.254145 3.311987 2.892614 2.224925 12 H 4.260067 2.578450 4.228669 3.374588 2.484388 13 H 4.215611 2.516229 3.325367 3.851390 3.105615 14 C 2.253912 3.551984 3.861212 2.224751 2.892486 15 H 2.515825 4.216366 4.128620 3.105479 3.851599 16 H 2.578551 4.259867 4.888014 2.484033 3.373923 11 12 13 14 15 11 C 0.000000 12 H 1.099410 0.000000 13 H 1.100670 1.773545 0.000000 14 C 1.543409 2.200885 2.197579 0.000000 15 H 2.197599 2.943731 2.344101 1.100684 0.000000 16 H 2.200868 2.355262 2.944012 1.099430 1.773514 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457131 4.4638442 2.6832334 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 146.5264747718 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825960559663E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0004 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=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-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 -0.002816716 -0.000633439 -0.001530232 2 6 -0.027091400 -0.007464873 -0.014578563 3 6 -0.027199382 0.007389779 -0.014615197 4 6 -0.002835282 0.000634361 -0.001534509 5 1 0.001534142 0.000788718 0.003165574 6 1 -0.001630025 -0.000382025 -0.001418351 7 1 -0.001636056 0.000377620 -0.001421176 8 1 0.001534760 -0.000781525 0.003165631 9 1 0.000381296 0.001042760 -0.000655163 10 1 0.000385403 -0.001041388 -0.000656262 11 6 0.029008247 -0.004337616 0.014658044 12 1 0.000381785 0.001129277 -0.000143219 13 1 0.000325492 0.001292703 0.000546660 14 6 0.028941484 0.004411595 0.014617563 15 1 0.000329630 -0.001297760 0.000543430 16 1 0.000386622 -0.001128187 -0.000144231 ------------------------------------------------------------------- Cartesian Forces: Max 0.029008247 RMS 0.009380391 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002625499 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39649 # 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 1.237438 0.672834 -0.305932 2 6 0 0.111968 1.343556 0.428815 3 6 0 0.117791 -1.343135 0.428815 4 6 0 1.240454 -0.667643 -0.305820 5 1 0 1.931666 1.285676 -0.864522 6 1 0 0.143023 2.439245 0.338136 7 1 0 0.153426 -2.438672 0.338142 8 1 0 1.937446 -1.277469 -0.864264 9 1 0 0.161814 1.115928 1.512275 10 1 0 0.166415 -1.115256 1.512264 11 6 0 -1.249472 -0.776249 -0.146287 12 1 0 -2.079406 -1.174281 0.458146 13 1 0 -1.384093 -1.165150 -1.169431 14 6 0 -1.252927 0.771057 -0.145882 15 1 0 -1.389839 1.159926 -1.168741 16 1 0 -2.084349 1.165056 0.459172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502133 0.000000 3 C 2.420247 2.686697 0.000000 4 C 1.340481 2.420350 1.502115 0.000000 5 H 1.081457 2.233242 3.445796 2.146015 0.000000 6 H 2.175494 1.099873 3.783551 3.357348 2.444657 7 H 3.357288 3.783542 1.099860 2.175513 4.298757 8 H 2.146026 3.445895 2.233273 1.081455 2.563152 9 H 2.158513 1.108235 2.687529 2.765874 2.968224 10 H 2.765899 2.687487 1.108222 2.158552 3.811785 11 C 2.882716 2.584151 1.587926 2.497394 3.858372 12 H 3.872610 3.338036 2.203871 3.444096 4.887693 13 H 3.316058 3.329593 2.200392 2.807416 4.134462 14 C 2.497435 1.587756 2.584367 2.883122 3.304983 15 H 2.807896 2.200302 3.330233 3.317090 3.337777 16 H 3.444116 2.203767 3.337868 3.872766 4.230259 6 7 8 9 10 6 H 0.000000 7 H 4.877928 0.000000 8 H 4.298800 2.444770 0.000000 9 H 1.769216 3.743506 3.811713 0.000000 10 H 3.743475 1.769226 2.968291 2.231189 0.000000 11 C 3.537387 2.228552 3.305020 2.884942 2.206910 12 H 4.243956 2.568779 4.230191 3.373323 2.481605 13 H 4.194818 2.501720 3.337419 3.845086 3.098073 14 C 2.228407 3.537580 3.858888 2.206787 2.884815 15 H 2.501399 4.195506 4.135750 3.097969 3.845279 16 H 2.568928 4.243718 4.887970 2.481267 3.372650 11 12 13 14 15 11 C 0.000000 12 H 1.101163 0.000000 13 H 1.102810 1.769902 0.000000 14 C 1.547311 2.198240 2.194027 0.000000 15 H 2.194058 2.927591 2.325083 1.102817 0.000000 16 H 2.198242 2.339342 2.927895 1.101176 1.769880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737419 4.5252133 2.7019219 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 146.8574975685 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400262328955E-02 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0002 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=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-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 -0.002298555 -0.000273352 -0.000578064 2 6 -0.015838522 -0.002857712 -0.010317491 3 6 -0.015907391 0.002821364 -0.010343193 4 6 -0.002318271 0.000276602 -0.000582759 5 1 0.001213989 0.000491033 0.002650792 6 1 -0.001219854 -0.000112890 -0.001342868 7 1 -0.001223361 0.000109633 -0.001344864 8 1 0.001213046 -0.000485610 0.002650788 9 1 0.000226652 0.001030170 -0.000537463 10 1 0.000229997 -0.001029064 -0.000538609 11 6 0.017392722 -0.001109131 0.009693597 12 1 0.000351146 0.000801648 0.000069687 13 1 0.000230583 0.000990831 0.000394091 14 6 0.017359171 0.001143455 0.009666164 15 1 0.000234277 -0.000995531 0.000391628 16 1 0.000354371 -0.000801445 0.000068564 ------------------------------------------------------------------- Cartesian Forces: Max 0.017392722 RMS 0.005718327 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 = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005013470 at pt 49 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 = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65743 # 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 1.235205 0.672566 -0.305749 2 6 0 0.098918 1.343110 0.418409 3 6 0 0.104685 -1.342714 0.418386 4 6 0 1.238195 -0.667368 -0.305642 5 1 0 1.949027 1.291303 -0.831632 6 1 0 0.128868 2.439765 0.318177 7 1 0 0.139244 -2.439229 0.318162 8 1 0 1.954784 -1.283019 -0.831378 9 1 0 0.164743 1.132039 1.506312 10 1 0 0.169395 -1.131349 1.506291 11 6 0 -1.235094 -0.776228 -0.137221 12 1 0 -2.075558 -1.165711 0.461075 13 1 0 -1.382739 -1.153708 -1.165192 14 6 0 -1.238568 0.771055 -0.136840 15 1 0 -1.388434 1.148417 -1.164531 16 1 0 -2.080462 1.156481 0.462084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505052 0.000000 3 C 2.421529 2.685830 0.000000 4 C 1.339938 2.421616 1.505043 0.000000 5 H 1.081171 2.233426 3.449955 2.149033 0.000000 6 H 2.176293 1.101633 3.783883 3.357682 2.440082 7 H 3.357628 3.783881 1.101628 2.176307 4.302814 8 H 2.149045 3.450037 2.233459 1.081168 2.574329 9 H 2.154197 1.110143 2.703996 2.770081 2.945338 10 H 2.770117 2.703960 1.110135 2.154232 3.808178 11 C 2.868760 2.565132 1.557116 2.481405 3.859471 12 H 3.863733 3.320293 2.187832 3.437609 4.889304 13 H 3.305685 3.307143 2.180796 2.800830 4.146084 14 C 2.481488 1.557054 2.565273 2.869131 3.303658 15 H 2.801325 2.180784 3.307683 3.306652 3.357065 16 H 3.437642 2.187792 3.320052 3.863847 4.234225 6 7 8 9 10 6 H 0.000000 7 H 4.879004 0.000000 8 H 4.302855 2.440174 0.000000 9 H 1.767229 3.763815 3.808090 0.000000 10 H 3.763789 1.767232 2.945389 2.263393 0.000000 11 C 3.522838 2.204937 3.303636 2.881359 2.190851 12 H 4.228400 2.558831 4.234129 3.375074 2.476584 13 H 4.171137 2.483815 3.356667 3.841390 3.089731 14 C 2.204884 3.522970 3.859936 2.190786 2.881212 15 H 2.483588 4.171736 4.147286 3.089666 3.841543 16 H 2.559036 4.228112 4.889521 2.476278 3.374372 11 12 13 14 15 11 C 0.000000 12 H 1.102740 0.000000 13 H 1.104995 1.767734 0.000000 14 C 1.547287 2.192970 2.187009 0.000000 15 H 2.187039 2.910313 2.302133 1.104994 0.000000 16 H 2.192984 2.322197 2.910639 1.102746 1.767723 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973091 4.5841308 2.7155745 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 147.1561317769 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165518662843E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0001 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=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 -0.000895826 0.000049991 0.000587179 2 6 -0.004769289 0.001779152 -0.005692384 3 6 -0.004785146 -0.001785143 -0.005700839 4 6 -0.000913510 -0.000041822 0.000581920 5 1 0.000732885 0.000039524 0.001786408 6 1 -0.000623675 0.000131239 -0.001187101 7 1 -0.000623993 -0.000133044 -0.001187792 8 1 0.000730212 -0.000036369 0.001785795 9 1 0.000156791 0.001036965 -0.000374505 10 1 0.000160086 -0.001035730 -0.000375165 11 6 0.005264098 0.000924040 0.004429352 12 1 0.000193153 0.000368422 0.000235360 13 1 -0.000046512 0.000538732 0.000229101 14 6 0.005268999 -0.000924382 0.004420248 15 1 -0.000043407 -0.000542716 0.000228013 16 1 0.000195134 -0.000368857 0.000234409 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700839 RMS 0.002190317 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 = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014472444 at pt 37 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 = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91535 # 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 1.234978 0.672451 -0.301987 2 6 0 0.093389 1.351185 0.406049 3 6 0 0.099154 -1.350791 0.406016 4 6 0 1.237927 -0.667226 -0.301897 5 1 0 1.971858 1.291643 -0.795044 6 1 0 0.117780 2.446754 0.281387 7 1 0 0.128187 -2.446247 0.281373 8 1 0 1.977536 -1.283252 -0.794823 9 1 0 0.168854 1.165746 1.498708 10 1 0 0.173621 -1.165013 1.498680 11 6 0 -1.230326 -0.774497 -0.129251 12 1 0 -2.072139 -1.160121 0.471108 13 1 0 -1.390252 -1.144241 -1.159683 14 6 0 -1.233774 0.769299 -0.128881 15 1 0 -1.395866 1.138838 -1.159045 16 1 0 -2.076993 1.150882 0.472092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505064 0.000000 3 C 2.425876 2.701983 0.000000 4 C 1.339681 2.425930 1.505060 0.000000 5 H 1.081432 2.230429 3.454276 2.149190 0.000000 6 H 2.176374 1.102908 3.799635 3.360330 2.435280 7 H 3.360294 3.799637 1.102906 2.176382 4.304604 8 H 2.149199 3.454325 2.230447 1.081428 2.574901 9 H 2.149991 1.110850 2.744412 2.782963 2.920268 10 H 2.783012 2.744364 1.110844 2.150026 3.811821 11 C 2.863778 2.560721 1.544715 2.476608 3.868617 12 H 3.859148 3.316686 2.180620 3.434679 4.895733 13 H 3.305729 3.298463 2.170808 2.805470 4.167766 14 C 2.476708 1.544701 2.560780 2.864060 3.315522 15 H 2.805958 2.170827 3.298901 3.306574 3.390783 16 H 3.434712 2.180605 3.316376 3.859179 4.244836 6 7 8 9 10 6 H 0.000000 7 H 4.893012 0.000000 8 H 4.304633 2.435333 0.000000 9 H 1.767897 3.811831 3.811720 0.000000 10 H 3.811794 1.767897 2.920316 2.330764 0.000000 11 C 3.516030 2.192925 3.315449 2.893527 2.184886 12 H 4.223895 2.555690 4.244716 3.389347 2.469690 13 H 4.152841 2.465262 3.390345 3.851480 3.084319 14 C 2.192914 3.516103 3.868973 2.184853 2.893316 15 H 2.465078 4.153357 4.168815 3.084270 3.851560 16 H 2.555911 4.223568 4.895844 2.469411 3.388586 11 12 13 14 15 11 C 0.000000 12 H 1.103533 0.000000 13 H 1.106381 1.767683 0.000000 14 C 1.543799 2.187580 2.179145 0.000000 15 H 2.179157 2.898268 2.283086 1.106377 0.000000 16 H 2.187587 2.311008 2.898602 1.103536 1.767678 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963301 4.6134808 2.7083632 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 147.2164854743 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587594501411E-03 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0000 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=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-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 0.000625460 0.000152257 0.001533595 2 6 -0.000443357 0.003138359 -0.003416173 3 6 -0.000435464 -0.003136903 -0.003416653 4 6 0.000615088 -0.000141701 0.001528383 5 1 0.000261110 -0.000239446 0.000836704 6 1 -0.000155270 0.000054857 -0.000940556 7 1 -0.000154566 -0.000055545 -0.000940217 8 1 0.000258699 0.000240432 0.000835225 9 1 0.000066994 0.000933264 -0.000337012 10 1 0.000070565 -0.000932191 -0.000337037 11 6 -0.000134179 0.000301616 0.001845285 12 1 0.000075418 0.000070388 0.000304690 13 1 -0.000302840 0.000148394 0.000178153 14 6 -0.000123290 -0.000312227 0.001843708 15 1 -0.000300875 -0.000151176 0.000177848 16 1 0.000076506 -0.000070379 0.000304055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416653 RMS 0.001135512 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 = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029664905 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 = 0.25035 NET REACTION COORDINATE UP TO THIS POINT = 4.16569 # 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 1.237803 0.672351 -0.295371 2 6 0 0.092153 1.361988 0.393610 3 6 0 0.097950 -1.361591 0.393575 4 6 0 1.240720 -0.667093 -0.295301 5 1 0 1.989459 1.287742 -0.770917 6 1 0 0.113377 2.454721 0.240701 7 1 0 0.123839 -2.454228 0.240706 8 1 0 1.995059 -1.279264 -0.770750 9 1 0 0.170928 1.204142 1.490346 10 1 0 0.175848 -1.203368 1.490314 11 6 0 -1.232148 -0.774012 -0.123109 12 1 0 -2.069140 -1.157965 0.485706 13 1 0 -1.406046 -1.140359 -1.152940 14 6 0 -1.235566 0.768778 -0.122747 15 1 0 -1.411591 1.134838 -1.152314 16 1 0 -2.073954 1.148733 0.486660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504263 0.000000 3 C 2.431220 2.723585 0.000000 4 C 1.339448 2.431249 1.504261 0.000000 5 H 1.081590 2.227422 3.457284 2.146672 0.000000 6 H 2.174523 1.103584 3.819404 3.362131 2.429999 7 H 3.362111 3.819409 1.103583 2.174529 4.301890 8 H 2.146677 3.457310 2.227432 1.081588 2.567012 9 H 2.147046 1.110834 2.791276 2.799020 2.902991 10 H 2.799061 2.791203 1.110828 2.147083 3.822039 11 C 2.867455 2.565788 1.543169 2.481161 3.879335 12 H 3.859535 3.321119 2.178584 3.436000 4.902327 13 H 3.318325 3.301235 2.168560 2.822214 4.191786 14 C 2.481260 1.543165 2.565799 2.867663 3.330201 15 H 2.822682 2.168576 3.301612 3.319063 3.425782 16 H 3.436021 2.178567 3.320776 3.859501 4.255837 6 7 8 9 10 6 H 0.000000 7 H 4.908960 0.000000 8 H 4.301907 2.430030 0.000000 9 H 1.768862 3.866198 3.821952 0.000000 10 H 3.866142 1.768863 2.903050 2.407515 0.000000 11 C 3.516748 2.189563 3.330103 2.912895 2.184017 12 H 4.227873 2.559194 4.255714 3.406869 2.459932 13 H 4.144331 2.451335 3.425329 3.869172 3.081095 14 C 2.189554 3.516795 3.879603 2.183995 2.912630 15 H 2.451145 4.144809 4.192701 3.081043 3.869192 16 H 2.559398 4.227542 4.902358 2.459665 3.406069 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106798 1.767814 0.000000 14 C 1.542794 2.185727 2.176044 0.000000 15 H 2.176045 2.893515 2.275204 1.106794 0.000000 16 H 2.185727 2.306704 2.893844 1.103919 1.767810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809615 4.6164832 2.6887079 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 147.1094502050 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138244719750E-03 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0000 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=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-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 0.000773519 0.000067089 0.001580030 2 6 -0.000196445 0.002408474 -0.002749583 3 6 -0.000188407 -0.002407725 -0.002750192 4 6 0.000768178 -0.000059962 0.001575583 5 1 0.000217942 -0.000129076 0.000457642 6 1 -0.000065670 -0.000062070 -0.000736935 7 1 -0.000065620 0.000061521 -0.000736615 8 1 0.000216756 0.000129909 0.000456420 9 1 0.000012172 0.000742074 -0.000326861 10 1 0.000015385 -0.000741399 -0.000326658 11 6 -0.000518230 -0.000005592 0.001323108 12 1 0.000086969 0.000042802 0.000275999 13 1 -0.000316165 0.000063747 0.000180818 14 6 -0.000512943 -0.000001547 0.001321353 15 1 -0.000314970 -0.000065840 0.000180464 16 1 0.000087530 -0.000042405 0.000275427 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750192 RMS 0.000917483 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025174459 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42631 # 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 1.241632 0.672213 -0.287916 2 6 0 0.091148 1.372257 0.380567 3 6 0 0.096983 -1.371859 0.380530 4 6 0 1.244529 -0.666927 -0.287866 5 1 0 2.005723 1.283892 -0.749359 6 1 0 0.110095 2.461222 0.199094 7 1 0 0.120599 -2.460741 0.199116 8 1 0 2.011263 -1.275335 -0.749242 9 1 0 0.171877 1.242696 1.480886 10 1 0 0.176965 -1.241891 1.480850 11 6 0 -1.234912 -0.773832 -0.117073 12 1 0 -2.065465 -1.155912 0.502337 13 1 0 -1.424719 -1.137843 -1.145160 14 6 0 -1.238309 0.768569 -0.116721 15 1 0 -1.430208 1.132205 -1.144548 16 1 0 -2.070250 1.146699 0.503254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.436242 2.744122 0.000000 4 C 1.339144 2.436260 1.503511 0.000000 5 H 1.082088 2.224891 3.460195 2.144315 0.000000 6 H 2.172120 1.104145 3.837395 3.362943 2.424680 7 H 3.362933 3.837403 1.104143 2.172127 4.298322 8 H 2.144318 3.460210 2.224898 1.082086 2.559233 9 H 2.144408 1.110858 2.837656 2.815267 2.887677 10 H 2.815288 2.837561 1.110853 2.144442 3.833766 11 C 2.872891 2.571338 1.542462 2.487614 3.890466 12 H 3.860496 3.325273 2.176614 3.437962 4.908559 13 H 3.334757 3.305495 2.167503 2.842815 4.217747 14 C 2.487710 1.542462 2.571321 2.873051 3.345076 15 H 2.843263 2.167516 3.305830 3.335416 3.461908 16 H 3.437972 2.176596 3.324920 3.860424 4.266312 6 7 8 9 10 6 H 0.000000 7 H 4.921974 0.000000 8 H 4.298330 2.424702 0.000000 9 H 1.769636 3.919312 3.833705 0.000000 10 H 3.919236 1.769637 2.887747 2.484592 0.000000 11 C 3.517752 2.187018 3.344965 2.932391 2.183079 12 H 4.231864 2.563864 4.266195 3.422949 2.448137 13 H 4.137141 2.438267 3.461449 3.887442 3.077685 14 C 2.187008 3.517787 3.890674 2.183064 2.932095 15 H 2.438072 4.137595 4.218559 3.077628 3.887422 16 H 2.564057 4.231541 4.908538 2.447879 3.422138 11 12 13 14 15 11 C 0.000000 12 H 1.104297 0.000000 13 H 1.107020 1.767803 0.000000 14 C 1.542404 2.184272 2.174130 0.000000 15 H 2.174125 2.889854 2.270054 1.107017 0.000000 16 H 2.184270 2.302616 2.890175 1.104300 1.767800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664707 4.6144370 2.6679449 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 146.9857470540 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715689347828E-03 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0000 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=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-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 0.000646080 0.000062308 0.001281666 2 6 -0.000139382 0.001726494 -0.002148004 3 6 -0.000132656 -0.001726332 -0.002148628 4 6 0.000643689 -0.000057872 0.001278453 5 1 0.000156519 -0.000088013 0.000345087 6 1 -0.000044985 -0.000124378 -0.000555384 7 1 -0.000045382 0.000123898 -0.000555243 8 1 0.000155910 0.000088585 0.000344277 9 1 -0.000001373 0.000566644 -0.000315053 10 1 0.000001246 -0.000566300 -0.000314843 11 6 -0.000456354 -0.000029364 0.001009590 12 1 0.000090975 0.000038434 0.000214036 13 1 -0.000256288 0.000045608 0.000171489 14 6 -0.000453723 0.000025302 0.001007871 15 1 -0.000255495 -0.000047106 0.000171120 16 1 0.000091217 -0.000037906 0.000213565 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148628 RMS 0.000705544 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033013468 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68758 # 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 1.245708 0.672064 -0.280280 2 6 0 0.090146 1.381854 0.367265 3 6 0 0.096020 -1.381458 0.367224 4 6 0 1.248591 -0.666754 -0.280248 5 1 0 2.021647 1.280375 -0.727440 6 1 0 0.106975 2.466283 0.157454 7 1 0 0.117510 -2.465817 0.157486 8 1 0 2.027144 -1.271744 -0.727366 9 1 0 0.172562 1.280781 1.470509 10 1 0 0.177824 -1.279955 1.470470 11 6 0 -1.237864 -0.773645 -0.111009 12 1 0 -2.061326 -1.153854 0.519578 13 1 0 -1.444144 -1.135666 -1.136804 14 6 0 -1.241247 0.768360 -0.110667 15 1 0 -1.449585 1.129917 -1.136208 16 1 0 -2.066091 1.144667 0.520457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.440900 2.763318 0.000000 4 C 1.338821 2.440915 1.502811 0.000000 5 H 1.082624 2.222470 3.462900 2.142173 0.000000 6 H 2.169688 1.104668 3.853470 3.363152 2.419790 7 H 3.363148 3.853482 1.104666 2.169696 4.294506 8 H 2.142176 3.462912 2.222477 1.082623 2.552125 9 H 2.141831 1.110925 2.882813 2.831234 2.872298 10 H 2.831233 2.882703 1.110921 2.141862 3.845228 11 C 2.878690 2.576534 1.541879 2.494500 3.901717 12 H 3.861375 3.328940 2.174663 3.439846 4.914386 13 H 3.352137 3.309709 2.166707 2.864330 4.244589 14 C 2.494591 1.541882 2.576506 2.878820 3.359917 15 H 2.864759 2.166719 3.310017 3.352738 3.498453 16 H 3.439847 2.174645 3.328591 3.861282 4.276127 6 7 8 9 10 6 H 0.000000 7 H 4.932111 0.000000 8 H 4.294508 2.419809 0.000000 9 H 1.770263 3.970397 3.845194 0.000000 10 H 3.970306 1.770264 2.872375 2.560741 0.000000 11 C 3.518209 2.184622 3.359804 2.951468 2.182109 12 H 4.235334 2.568985 4.276021 3.438309 2.435958 13 H 4.129784 2.425541 3.497999 3.905257 3.074000 14 C 2.184613 3.518242 3.901888 2.182098 2.951162 15 H 2.425348 4.130222 4.245324 3.073938 3.905217 16 H 2.569174 4.235028 4.914335 2.435712 3.437510 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.107189 1.767723 0.000000 14 C 1.542009 2.182807 2.172427 0.000000 15 H 2.172420 2.886428 2.265590 1.107186 0.000000 16 H 2.182803 2.298526 2.886738 1.104668 1.767720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537131 4.6108815 2.6477742 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 146.8651697004 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115126165630E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9999 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=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-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 0.000468844 0.000069584 0.000959629 2 6 -0.000093854 0.001209034 -0.001582033 3 6 -0.000088803 -0.001209155 -0.001582557 4 6 0.000468006 -0.000066819 0.000957694 5 1 0.000090939 -0.000069738 0.000268746 6 1 -0.000031112 -0.000160915 -0.000395022 7 1 -0.000031757 0.000160579 -0.000395008 8 1 0.000090611 0.000070041 0.000268262 9 1 -0.000006422 0.000418112 -0.000293955 10 1 -0.000004444 -0.000417999 -0.000293812 11 6 -0.000331114 -0.000040125 0.000744676 12 1 0.000084689 0.000031366 0.000149771 13 1 -0.000185512 0.000035889 0.000150613 14 6 -0.000329858 0.000037878 0.000743284 15 1 -0.000184974 -0.000036897 0.000150274 16 1 0.000084761 -0.000030837 0.000149439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582557 RMS 0.000516371 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045030646 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94890 # 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 1.249746 0.671909 -0.272554 2 6 0 0.089149 1.391026 0.353822 3 6 0 0.095064 -1.390634 0.353777 4 6 0 1.252622 -0.666579 -0.272536 5 1 0 2.037113 1.277072 -0.705042 6 1 0 0.103958 2.470145 0.115716 7 1 0 0.114516 -2.469694 0.115749 8 1 0 2.042580 -1.268369 -0.704999 9 1 0 0.173149 1.318825 1.459311 10 1 0 0.178588 -1.317989 1.459270 11 6 0 -1.240773 -0.773455 -0.104904 12 1 0 -2.056797 -1.151844 0.536960 13 1 0 -1.463652 -1.133608 -1.128051 14 6 0 -1.244146 0.768154 -0.104574 15 1 0 -1.469050 1.127754 -1.127471 16 1 0 -2.061547 1.142689 0.537800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 2.445335 2.781666 0.000000 4 C 1.338492 2.445349 1.502153 0.000000 5 H 1.083150 2.220076 3.465444 2.140155 0.000000 6 H 2.167310 1.105175 3.868121 3.362916 2.415399 7 H 3.362915 3.868137 1.105173 2.167319 4.290493 8 H 2.140158 3.465455 2.220084 1.083148 2.545447 9 H 2.139372 1.111024 2.927366 2.847171 2.856663 10 H 2.847154 2.927247 1.111021 2.139400 3.856513 11 C 2.884418 2.581492 1.541350 2.501308 3.912718 12 H 3.861944 3.332389 2.172805 3.441369 4.919583 13 H 3.369614 3.313747 2.165981 2.885857 4.271495 14 C 2.501395 1.541354 2.581459 2.884531 3.374347 15 H 2.886265 2.165992 3.314034 3.370169 3.534673 16 H 3.441361 2.172789 3.332051 3.861840 4.285058 6 7 8 9 10 6 H 0.000000 7 H 4.939850 0.000000 8 H 4.290491 2.415417 0.000000 9 H 1.770755 4.020133 3.856499 0.000000 10 H 4.020033 1.770756 2.856744 2.636820 0.000000 11 C 3.518226 2.182366 3.374235 2.970451 2.181225 12 H 4.238527 2.574635 4.284966 3.453636 2.423883 13 H 4.122062 2.413044 3.534233 3.922753 3.070046 14 C 2.182358 3.518261 3.912864 2.181216 2.970147 15 H 2.412857 4.122488 4.272170 3.069978 3.922703 16 H 2.574822 4.238241 4.919513 2.423649 3.452861 11 12 13 14 15 11 C 0.000000 12 H 1.105017 0.000000 13 H 1.107347 1.767602 0.000000 14 C 1.541612 2.181366 2.170803 0.000000 15 H 2.170795 2.883114 2.261369 1.107345 0.000000 16 H 2.181363 2.294538 2.883413 1.105019 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416818 4.6071120 2.6283943 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 146.7490750651 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146051010643E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9999 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=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-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 0.000290379 0.000078135 0.000666656 2 6 -0.000051552 0.000808007 -0.001061922 3 6 -0.000048122 -0.000808156 -0.001062299 4 6 0.000290259 -0.000076511 0.000665673 5 1 0.000031791 -0.000056902 0.000197139 6 1 -0.000019367 -0.000187000 -0.000253091 7 1 -0.000020163 0.000186821 -0.000253125 8 1 0.000031593 0.000056969 0.000196883 9 1 -0.000010161 0.000290439 -0.000272714 10 1 -0.000008788 -0.000290456 -0.000272653 11 6 -0.000200110 -0.000051079 0.000507915 12 1 0.000074940 0.000024582 0.000090777 13 1 -0.000118200 0.000028440 0.000126731 14 6 -0.000199580 0.000049877 0.000506993 15 1 -0.000117847 -0.000029047 0.000126449 16 1 0.000074927 -0.000024118 0.000090586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062299 RMS 0.000351430 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066025098 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21022 # 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 1.253594 0.671754 -0.264741 2 6 0 0.088171 1.399950 0.340302 3 6 0 0.094126 -1.399561 0.340253 4 6 0 1.256466 -0.666405 -0.264733 5 1 0 2.051917 1.273895 -0.682394 6 1 0 0.101056 2.472938 0.073777 7 1 0 0.111630 -2.472502 0.073808 8 1 0 2.057361 -1.265126 -0.682373 9 1 0 0.173659 1.357165 1.447317 10 1 0 0.179274 -1.356324 1.447275 11 6 0 -1.243510 -0.773276 -0.098771 12 1 0 -2.051887 -1.149878 0.554290 13 1 0 -1.482946 -1.131599 -1.118987 14 6 0 -1.246874 0.767961 -0.098452 15 1 0 -1.488304 1.125645 -1.118421 16 1 0 -2.056623 1.140756 0.555096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501518 0.000000 3 C 2.449639 2.799517 0.000000 4 C 1.338163 2.449653 1.501519 0.000000 5 H 1.083664 2.217677 3.467870 2.138212 0.000000 6 H 2.164995 1.105670 3.881663 3.362296 2.411505 7 H 3.362298 3.881682 1.105668 2.165005 4.286263 8 H 2.138215 3.467881 2.217686 1.083662 2.539027 9 H 2.137099 1.111135 2.971777 2.863289 2.840855 10 H 2.863261 2.971655 1.111133 2.137124 3.867860 11 C 2.889842 2.586323 1.540858 2.507756 3.923183 12 H 3.862041 3.335754 2.171065 3.442345 4.923948 13 H 3.386809 3.317631 2.165258 2.906980 4.297938 14 C 2.507838 1.540863 2.586290 2.889942 3.388064 15 H 2.907369 2.165269 3.317903 3.387327 3.570050 16 H 3.442330 2.171051 3.335430 3.861930 4.292925 6 7 8 9 10 6 H 0.000000 7 H 4.945451 0.000000 8 H 4.286259 2.411522 0.000000 9 H 1.771111 4.068996 3.867858 0.000000 10 H 4.068890 1.771113 2.840938 2.713496 0.000000 11 C 3.517888 2.180265 3.387957 2.989571 2.180485 12 H 4.241562 2.580892 4.292847 3.469267 2.412077 13 H 4.113932 2.400719 3.569627 3.940077 3.065807 14 C 2.180257 3.517927 3.923312 2.180476 2.989274 15 H 2.400541 4.114348 4.298565 3.065736 3.940023 16 H 2.581076 4.241296 4.923867 2.411856 3.468520 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 H 1.107505 1.767452 0.000000 14 C 1.541241 2.179960 2.169229 0.000000 15 H 2.169219 2.879860 2.257250 1.107503 0.000000 16 H 2.179957 2.290638 2.880149 1.105348 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296574 4.6038767 2.6098643 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 146.6376323734 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165856662969E-02 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9999 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=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-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 0.000134918 0.000086022 0.000405962 2 6 -0.000014725 0.000482494 -0.000597111 3 6 -0.000012722 -0.000482540 -0.000597302 4 6 0.000135134 -0.000085256 0.000405574 5 1 -0.000016687 -0.000045968 0.000131025 6 1 -0.000009473 -0.000206441 -0.000126880 7 1 -0.000010370 0.000206378 -0.000126913 8 1 -0.000016827 0.000045844 0.000130909 9 1 -0.000013366 0.000177183 -0.000252961 10 1 -0.000012535 -0.000177252 -0.000252950 11 6 -0.000086697 -0.000060855 0.000298581 12 1 0.000063718 0.000018630 0.000039153 13 1 -0.000058819 0.000022156 0.000102941 14 6 -0.000086610 0.000060304 0.000298152 15 1 -0.000058615 -0.000022438 0.000102728 16 1 0.000063675 -0.000018260 0.000039094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597302 RMS 0.000211585 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109177794 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47155 # 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 1.257205 0.671600 -0.256841 2 6 0 0.087217 1.408678 0.326727 3 6 0 0.093211 -1.408294 0.326676 4 6 0 1.260073 -0.666235 -0.256839 5 1 0 2.066001 1.270815 -0.659599 6 1 0 0.098278 2.474681 0.031626 7 1 0 0.108863 -2.474260 0.031656 8 1 0 2.071427 -1.261983 -0.659590 9 1 0 0.174084 1.395876 1.434500 10 1 0 0.179872 -1.395030 1.434458 11 6 0 -1.246031 -0.773114 -0.092616 12 1 0 -2.046598 -1.147949 0.571512 13 1 0 -1.501928 -1.129619 -1.109644 14 6 0 -1.249390 0.767788 -0.092303 15 1 0 -1.507259 1.123573 -1.109083 16 1 0 -2.051319 1.138856 0.572297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.453841 2.816979 0.000000 4 C 1.337838 2.453855 1.500903 0.000000 5 H 1.084169 2.215272 3.470197 2.136328 0.000000 6 H 2.162737 1.106151 3.894172 3.361300 2.408115 7 H 3.361303 3.894194 1.106149 2.162747 4.281800 8 H 2.136331 3.470208 2.215281 1.084168 2.532804 9 H 2.135032 1.111248 3.016154 2.879636 2.824932 10 H 2.879601 3.016029 1.111245 2.135056 3.879341 11 C 2.894886 2.591065 1.540399 2.513753 3.933024 12 H 3.861611 3.339076 2.169448 3.442715 4.927425 13 H 3.403598 3.321369 2.164519 2.927568 4.323741 14 C 2.513831 1.540404 2.591033 2.894978 3.400982 15 H 2.927945 2.164530 3.321635 3.404095 3.604428 16 H 3.442693 2.169435 3.338759 3.861495 4.299687 6 7 8 9 10 6 H 0.000000 7 H 4.948953 0.000000 8 H 4.281794 2.408131 0.000000 9 H 1.771334 4.117060 3.879348 0.000000 10 H 4.116948 1.771336 2.825016 2.790913 0.000000 11 C 3.517212 2.178320 3.400880 3.008876 2.179893 12 H 4.244457 2.587770 4.299621 3.485287 2.400603 13 H 4.105379 2.388571 3.604016 3.957248 3.061266 14 C 2.178314 3.517256 3.933142 2.179886 3.008583 15 H 2.388401 4.105794 4.324340 3.061189 3.957193 16 H 2.587957 4.244207 4.927333 2.400391 3.484554 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178586 2.167697 0.000000 15 H 2.167687 2.876647 2.253198 1.107665 0.000000 16 H 2.178584 2.286810 2.876932 1.105657 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174300 4.6014122 2.5921909 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 146.5309078375 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175963838237E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9999 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=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-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 0.000010998 0.000093062 0.000175676 2 6 0.000016055 0.000211515 -0.000190255 3 6 0.000016879 -0.000211399 -0.000190259 4 6 0.000011380 -0.000092949 0.000175626 5 1 -0.000055070 -0.000036577 0.000072255 6 1 -0.000001322 -0.000219747 -0.000015113 7 1 -0.000002279 0.000219710 -0.000015127 8 1 -0.000055180 0.000036301 0.000072217 9 1 -0.000016045 0.000075230 -0.000233887 10 1 -0.000015689 -0.000075304 -0.000233849 11 6 0.000001580 -0.000068642 0.000115773 12 1 0.000052043 0.000013544 -0.000005028 13 1 -0.000008413 0.000016716 0.000080621 14 6 0.000001348 0.000068577 0.000115815 15 1 -0.000008325 -0.000016745 0.000080538 16 1 0.000052039 -0.000013290 -0.000005002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233887 RMS 0.000105553 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228024716 at pt 71 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73290 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230410 0.713938 -0.278595 2 6 0 0.367121 1.415812 0.518434 3 6 0 0.373442 -1.414421 0.518556 4 6 0 1.233646 -0.708845 -0.278450 5 1 0 1.811750 1.223974 -1.046700 6 1 0 0.239080 2.484285 0.408490 7 1 0 0.250024 -2.483436 0.408773 8 1 0 1.817476 -1.216399 -1.046317 9 1 0 0.021904 1.036356 1.475530 10 1 0 0.025947 -1.036234 1.475308 11 6 0 -1.497801 -0.686614 -0.256544 12 1 0 -1.997499 -1.254172 0.518912 13 1 0 -1.306397 -1.248053 -1.163460 14 6 0 -1.500789 0.680549 -0.255980 15 1 0 -1.312281 1.243545 -1.162565 16 1 0 -2.003159 1.245148 0.519938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368631 0.000000 3 C 2.428941 2.830239 0.000000 4 C 1.422786 2.429003 1.368578 0.000000 5 H 1.089990 2.138551 3.388198 2.158750 0.000000 6 H 2.142184 1.081720 3.902572 3.414253 2.485810 7 H 3.414210 3.902546 1.081702 2.142186 4.278116 8 H 2.158759 3.388290 2.138521 1.089994 2.440380 9 H 2.154390 1.085907 2.654371 2.755085 3.098450 10 H 2.754997 2.654154 1.085887 2.154388 3.828598 11 C 3.066784 2.915256 2.152216 2.731625 3.902284 12 H 3.863789 3.566544 2.376350 3.372457 4.806529 13 H 3.326827 3.567297 2.383006 2.743321 3.980878 14 C 2.731497 2.151608 2.915742 3.067256 3.448690 15 H 2.743568 2.382399 3.568279 3.327947 3.126240 16 H 3.372804 2.376416 3.566727 3.864249 4.124116 6 7 8 9 10 6 H 0.000000 7 H 4.967733 0.000000 8 H 4.278184 2.485875 0.000000 9 H 1.811695 3.684962 3.828667 0.000000 10 H 3.684777 1.811657 3.098488 2.072594 0.000000 11 C 3.676088 2.593474 3.448981 2.877188 2.333099 12 H 4.357813 2.564094 4.123760 3.199941 2.248671 13 H 4.334728 2.533877 3.126229 3.734592 2.963630 14 C 2.592706 3.676690 3.903066 2.333093 2.876739 15 H 2.532661 4.335930 3.982489 2.963532 3.734517 16 H 2.564277 4.357928 4.807247 2.248918 3.199173 11 12 13 14 15 11 C 0.000000 12 H 1.083121 0.000000 13 H 1.083672 1.818801 0.000000 14 C 1.367167 2.142504 2.140284 0.000000 15 H 2.140282 3.087957 2.491605 1.083695 0.000000 16 H 2.142433 2.499327 3.087938 1.083142 1.818827 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834286 3.8274256 2.4373471 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 143.9256803191 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000877 0.000001 -0.002919 Rot= 0.999999 -0.000004 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876854045 A.U. after 17 cycles NFock= 16 Conv=0.95D-08 -V/T= 1.0053 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=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178653 0.002598309 0.000639425 2 6 0.010117180 0.003816825 0.003812422 3 6 0.010090219 -0.003777779 0.003816649 4 6 -0.000156710 -0.002580760 0.000624690 5 1 -0.000229657 -0.000161967 -0.000289140 6 1 0.000421246 0.000210297 0.000279343 7 1 0.000424872 -0.000211468 0.000276880 8 1 -0.000231149 0.000161283 -0.000290699 9 1 -0.000492063 -0.000064168 -0.000617993 10 1 -0.000482081 0.000059444 -0.000606937 11 6 -0.010441922 0.002412021 -0.004162126 12 1 0.000443568 -0.000016742 0.000055678 13 1 0.000357286 -0.000024190 0.000288595 14 6 -0.010452905 -0.002465759 -0.004173579 15 1 0.000356260 0.000021700 0.000291070 16 1 0.000454511 0.000022953 0.000055722 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452905 RMS 0.003367459 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 = 0.000022839 at pt 19 Maximum DWI gradient std dev = 0.032878923 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # 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 1.229823 0.718597 -0.277211 2 6 0 0.384301 1.421924 0.524172 3 6 0 0.390596 -1.420451 0.524288 4 6 0 1.233072 -0.713489 -0.277075 5 1 0 1.808010 1.221399 -1.052668 6 1 0 0.248443 2.489053 0.414187 7 1 0 0.259413 -2.488168 0.414423 8 1 0 1.813687 -1.213824 -1.052317 9 1 0 0.011746 1.034351 1.467297 10 1 0 0.015932 -1.034344 1.467164 11 6 0 -1.515111 -0.681617 -0.263413 12 1 0 -1.991040 -1.256190 0.521479 13 1 0 -1.299761 -1.250138 -1.160280 14 6 0 -1.518108 0.675457 -0.262876 15 1 0 -1.305645 1.245614 -1.159405 16 1 0 -1.996597 1.247247 0.522511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360805 0.000000 3 C 2.433563 2.842382 0.000000 4 C 1.432090 2.433597 1.360788 0.000000 5 H 1.090158 2.133912 3.387510 2.162381 0.000000 6 H 2.139078 1.081351 3.913637 3.421055 2.488144 7 H 3.421022 3.913625 1.081341 2.139081 4.279182 8 H 2.162392 3.387570 2.133909 1.090160 2.435230 9 H 2.150981 1.085586 2.656849 2.754890 3.100287 10 H 2.754846 2.656724 1.085572 2.150988 3.827463 11 C 3.081469 2.941589 2.190449 2.748402 3.909927 12 H 3.861560 3.579742 2.387295 3.365577 4.800955 13 H 3.324834 3.579575 2.392505 2.735559 3.972193 14 C 2.748307 2.189935 2.942041 3.081941 3.461919 15 H 2.735802 2.391952 3.580497 3.325910 3.115579 16 H 3.365829 2.387298 3.579847 3.861940 4.117874 6 7 8 9 10 6 H 0.000000 7 H 4.977233 0.000000 8 H 4.279243 2.488181 0.000000 9 H 1.811416 3.684837 3.827498 0.000000 10 H 3.684719 1.811395 3.100310 2.068699 0.000000 11 C 3.690856 2.621454 3.462154 2.875969 2.337394 12 H 4.365048 2.567833 4.117593 3.186268 2.229680 13 H 4.342514 2.538391 3.115531 3.720631 2.946367 14 C 2.620734 3.691454 3.910685 2.337254 2.875715 15 H 2.537227 4.343670 3.973731 2.946136 3.720705 16 H 2.567882 4.365155 4.801584 2.229660 3.185639 11 12 13 14 15 11 C 0.000000 12 H 1.082912 0.000000 13 H 1.083494 1.818300 0.000000 14 C 1.357077 2.137788 2.135631 0.000000 15 H 2.135626 3.090980 2.495759 1.083506 0.000000 16 H 2.137761 2.503443 3.091002 1.082925 1.818312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606928 3.7812479 2.4149595 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 143.7312857070 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000353 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109542515840 A.U. after 14 cycles NFock= 13 Conv=0.28D-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=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039534 0.003472108 0.000851819 2 6 0.015322909 0.005926913 0.005800466 3 6 0.015326120 -0.005854273 0.005791539 4 6 -0.000033768 -0.003468275 0.000850371 5 1 -0.000275721 -0.000219320 -0.000430223 6 1 0.000832868 0.000404860 0.000505979 7 1 0.000834129 -0.000401108 0.000504741 8 1 -0.000278133 0.000218372 -0.000430948 9 1 -0.000631872 -0.000052271 -0.000720887 10 1 -0.000629960 0.000048299 -0.000717482 11 6 -0.016023584 0.003338154 -0.006362050 12 1 0.000432963 -0.000087449 0.000080599 13 1 0.000377721 -0.000084866 0.000285156 14 6 -0.016026567 -0.003415345 -0.006372635 15 1 0.000379008 0.000085275 0.000284678 16 1 0.000433421 0.000088925 0.000078877 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026567 RMS 0.005113000 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 = 0.000017215 at pt 45 Maximum DWI gradient std dev = 0.020715593 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 1.229800 0.722379 -0.276245 2 6 0 0.401261 1.428450 0.530414 3 6 0 0.407560 -1.426898 0.530524 4 6 0 1.233057 -0.717267 -0.276112 5 1 0 1.805007 1.218819 -1.058263 6 1 0 0.260718 2.494710 0.421273 7 1 0 0.271707 -2.493769 0.421498 8 1 0 1.810657 -1.211257 -1.057919 9 1 0 0.003915 1.033695 1.460043 10 1 0 0.008123 -1.033740 1.459924 11 6 0 -1.532833 -0.677834 -0.270430 12 1 0 -1.987215 -1.257988 0.522838 13 1 0 -1.295768 -1.251921 -1.158027 14 6 0 -1.535830 0.671589 -0.269903 15 1 0 -1.301638 1.247404 -1.157155 16 1 0 -1.992784 1.249060 0.523858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354885 0.000000 3 C 2.438513 2.855355 0.000000 4 C 1.439650 2.438539 1.354873 0.000000 5 H 1.090352 2.130339 3.387760 2.165022 0.000000 6 H 2.137010 1.081007 3.925877 3.427621 2.490332 7 H 3.427594 3.925870 1.080999 2.137010 4.280656 8 H 2.165030 3.387810 2.130337 1.090354 2.430083 9 H 2.148118 1.085322 2.661100 2.755157 3.101623 10 H 2.755129 2.661001 1.085315 2.148125 3.826759 11 C 3.097220 2.969596 2.228845 2.766176 3.919074 12 H 3.861292 3.594694 2.400737 3.361674 4.797437 13 H 3.324740 3.593763 2.404818 2.731041 3.966020 14 C 2.766104 2.228377 2.970032 3.097691 3.475940 15 H 2.731270 2.404274 3.594650 3.325786 3.108350 16 H 3.361935 2.400765 3.594780 3.861663 4.114272 6 7 8 9 10 6 H 0.000000 7 H 4.988492 0.000000 8 H 4.280714 2.490358 0.000000 9 H 1.810955 3.686908 3.826782 0.000000 10 H 3.686810 1.810936 3.101641 2.067440 0.000000 11 C 3.709489 2.651934 3.476148 2.878448 2.344215 12 H 4.375644 2.576850 4.113978 3.177226 2.215805 13 H 4.353629 2.548346 3.108304 3.710460 2.932816 14 C 2.651241 3.710083 3.919828 2.344067 2.878236 15 H 2.547188 4.354761 3.967524 2.932553 3.710553 16 H 2.576905 4.375748 4.798056 2.215769 3.176638 11 12 13 14 15 11 C 0.000000 12 H 1.082736 0.000000 13 H 1.083330 1.817538 0.000000 14 C 1.349426 2.134351 2.132202 0.000000 15 H 2.132199 3.093442 2.499332 1.083340 0.000000 16 H 2.134331 2.507054 3.093457 1.082745 1.817550 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353085 3.7316027 2.3907704 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 143.4975170468 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000377 0.000000 -0.000093 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106578932273 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-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 0.000415940 0.003234284 0.000645035 2 6 0.017284622 0.007043976 0.006933993 3 6 0.017291569 -0.006963033 0.006927023 4 6 0.000421594 -0.003228991 0.000642590 5 1 -0.000228952 -0.000234918 -0.000448146 6 1 0.001225347 0.000541832 0.000697906 7 1 0.001227268 -0.000536334 0.000697140 8 1 -0.000231102 0.000233952 -0.000448715 9 1 -0.000504176 0.000055108 -0.000663532 10 1 -0.000502315 -0.000058563 -0.000662368 11 6 -0.018579659 0.002800437 -0.007352589 12 1 0.000204656 -0.000098587 -0.000002007 13 1 0.000177624 -0.000094648 0.000199444 14 6 -0.018584770 -0.002888325 -0.007362199 15 1 0.000178916 0.000094349 0.000199497 16 1 0.000203438 0.000099460 -0.000003072 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584770 RMS 0.005837860 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 = 0.000010742 at pt 45 Maximum DWI gradient std dev = 0.011148446 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 1.230263 0.725375 -0.275629 2 6 0 0.417955 1.435232 0.537019 3 6 0 0.424263 -1.433601 0.537123 4 6 0 1.233524 -0.720259 -0.275498 5 1 0 1.802908 1.216325 -1.063270 6 1 0 0.276208 2.501196 0.429761 7 1 0 0.287221 -2.500187 0.429980 8 1 0 1.808536 -1.208772 -1.062932 9 1 0 -0.001215 1.034566 1.454130 10 1 0 0.003012 -1.034647 1.454018 11 6 0 -1.550824 -0.675141 -0.277532 12 1 0 -1.986549 -1.259517 0.522804 13 1 0 -1.294817 -1.253423 -1.156881 14 6 0 -1.553825 0.668811 -0.277013 15 1 0 -1.300675 1.248900 -1.156008 16 1 0 -1.992136 1.250590 0.523811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350606 0.000000 3 C 2.443641 2.868840 0.000000 4 C 1.445638 2.443661 1.350598 0.000000 5 H 1.090565 2.127661 3.388810 2.166827 0.000000 6 H 2.135728 1.080684 3.939046 3.433893 2.492158 7 H 3.433870 3.939044 1.080678 2.135728 4.282472 8 H 2.166835 3.388851 2.127660 1.090567 2.425103 9 H 2.145740 1.085048 2.667168 2.756013 3.102451 10 H 2.755994 2.667089 1.085041 2.145746 3.826649 11 C 3.113823 2.998876 2.267133 2.784715 3.929700 12 H 3.863310 3.611580 2.417131 3.361094 4.796395 13 H 3.326902 3.609951 2.420195 2.730130 3.962867 14 C 2.784663 2.266708 2.999298 3.114295 3.490792 15 H 2.730346 2.419659 3.610806 3.327920 3.105139 16 H 3.361370 2.417190 3.611654 3.863681 4.113680 6 7 8 9 10 6 H 0.000000 7 H 5.001395 0.000000 8 H 4.282526 2.492175 0.000000 9 H 1.810331 3.691416 3.826665 0.000000 10 H 3.691331 1.810314 3.102463 2.069217 0.000000 11 C 3.731947 2.685102 3.490976 2.884967 2.354127 12 H 4.389953 2.591892 4.113369 3.173599 2.208184 13 H 4.368377 2.564252 3.105095 3.704818 2.923870 14 C 2.684434 3.732537 3.930453 2.353981 2.884784 15 H 2.563098 4.369488 3.964342 2.923586 3.704919 16 H 2.591958 4.390057 4.797012 2.208149 3.173044 11 12 13 14 15 11 C 0.000000 12 H 1.082538 0.000000 13 H 1.083146 1.816555 0.000000 14 C 1.343955 2.131996 2.129844 0.000000 15 H 2.129843 3.095318 2.502330 1.083154 0.000000 16 H 2.131982 2.510113 3.095329 1.082545 1.816567 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079493 3.6790951 2.3651159 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 143.2271886752 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103396390409 A.U. after 13 cycles NFock= 12 Conv=0.51D-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=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.03D-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 0.000804927 0.002657045 0.000423037 2 6 0.017513210 0.007328138 0.007302867 3 6 0.017523356 -0.007246585 0.007296123 4 6 0.000808409 -0.002651090 0.000420577 5 1 -0.000154502 -0.000228081 -0.000407958 6 1 0.001537421 0.000619181 0.000828306 7 1 0.001539603 -0.000612285 0.000827793 8 1 -0.000156454 0.000227364 -0.000408423 9 1 -0.000293703 0.000180347 -0.000528161 10 1 -0.000292064 -0.000182467 -0.000527454 11 6 -0.019255174 0.002043231 -0.007591760 12 1 -0.000077516 -0.000093702 -0.000105175 13 1 -0.000078625 -0.000087919 0.000087870 14 6 -0.019262120 -0.002133078 -0.007599502 15 1 -0.000077524 0.000086710 0.000088089 16 1 -0.000079245 0.000093192 -0.000106230 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262120 RMS 0.005979910 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 = 0.000006165 at pt 34 Maximum DWI gradient std dev = 0.007655070 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04469 # 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 1.231077 0.727738 -0.275232 2 6 0 0.434373 1.442049 0.543787 3 6 0 0.440690 -1.440342 0.543885 4 6 0 1.234342 -0.722616 -0.275103 5 1 0 1.801635 1.213929 -1.067649 6 1 0 0.294700 2.508286 0.439408 7 1 0 0.305737 -2.507194 0.439622 8 1 0 1.807242 -1.206382 -1.067316 9 1 0 -0.003835 1.036876 1.449616 10 1 0 0.000410 -1.036977 1.449509 11 6 0 -1.568930 -0.673237 -0.284649 12 1 0 -1.988875 -1.260818 0.521484 13 1 0 -1.296736 -1.254680 -1.156795 14 6 0 -1.571937 0.666823 -0.284136 15 1 0 -1.302583 1.250142 -1.155921 16 1 0 -1.994484 1.251878 0.522480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347505 0.000000 3 C 2.448721 2.882398 0.000000 4 C 1.450357 2.448736 1.347500 0.000000 5 H 1.090800 2.125600 3.390335 2.167984 0.000000 6 H 2.134916 1.080400 3.952708 3.439794 2.493479 7 H 3.439775 3.952710 1.080396 2.134914 4.284429 8 H 2.167991 3.390371 2.125599 1.090801 2.420318 9 H 2.143752 1.084766 2.674801 2.757453 3.102853 10 H 2.757442 2.674738 1.084760 2.143758 3.827150 11 C 3.130952 3.028855 2.305102 2.803723 3.941471 12 H 3.867454 3.630168 2.436292 3.363531 4.797675 13 H 3.331212 3.627819 2.438326 2.732550 3.962560 14 C 2.803690 2.304715 3.029263 3.131425 3.506310 15 H 2.732756 2.437797 3.628643 3.332207 3.105684 16 H 3.363824 2.436384 3.630232 3.867826 4.115880 6 7 8 9 10 6 H 0.000000 7 H 5.015492 0.000000 8 H 4.284479 2.493490 0.000000 9 H 1.809611 3.698156 3.827160 0.000000 10 H 3.698080 1.809595 3.102862 2.073857 0.000000 11 C 3.757587 2.720725 3.506473 2.895114 2.366947 12 H 4.407675 2.612547 4.115551 3.175092 2.206488 13 H 4.386393 2.585586 3.105643 3.703539 2.919384 14 C 2.720080 3.758174 3.942223 2.366808 2.894950 15 H 2.584437 4.387485 3.964010 2.919084 3.703642 16 H 2.612628 4.407778 4.798293 2.206466 3.174561 11 12 13 14 15 11 C 0.000000 12 H 1.082338 0.000000 13 H 1.082962 1.815411 0.000000 14 C 1.340063 2.130413 2.128249 0.000000 15 H 2.128248 3.096708 2.504829 1.082968 0.000000 16 H 2.130404 2.512702 3.096716 1.082342 1.815422 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797928 3.6248037 2.3385865 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 142.9302146310 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216280854 A.U. after 13 cycles NFock= 12 Conv=0.32D-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=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-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 0.001062162 0.002060680 0.000276596 2 6 0.016860313 0.007081800 0.007172282 3 6 0.016871888 -0.007003716 0.007166184 4 6 0.001063682 -0.002054332 0.000274090 5 1 -0.000081944 -0.000211718 -0.000345728 6 1 0.001749637 0.000642956 0.000895970 7 1 0.001751843 -0.000635092 0.000895618 8 1 -0.000083703 0.000211295 -0.000346138 9 1 -0.000088017 0.000288917 -0.000377704 10 1 -0.000086378 -0.000289851 -0.000377295 11 6 -0.018864771 0.001403652 -0.007402246 12 1 -0.000330645 -0.000082689 -0.000196502 13 1 -0.000310043 -0.000075331 -0.000014790 14 6 -0.018872340 -0.001490896 -0.007408391 15 1 -0.000309198 0.000073292 -0.000014509 16 1 -0.000332486 0.000081033 -0.000197436 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872340 RMS 0.005805170 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= -0.0001485053 Current lowest Hessian eigenvalue = 0.0000209377 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490302 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30592 # 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 1.232150 0.729600 -0.274953 2 6 0 0.450527 1.448749 0.550582 3 6 0 0.456856 -1.446968 0.550674 4 6 0 1.235416 -0.724472 -0.274828 5 1 0 1.801078 1.211627 -1.071424 6 1 0 0.315830 2.515745 0.449925 7 1 0 0.326893 -2.514559 0.450136 8 1 0 1.806666 -1.204083 -1.071095 9 1 0 -0.004268 1.040457 1.446431 10 1 0 -0.000004 -1.040565 1.446326 11 6 0 -1.587059 -0.671881 -0.291736 12 1 0 -1.993873 -1.261931 0.519052 13 1 0 -1.301185 -1.255733 -1.157659 14 6 0 -1.590072 0.665384 -0.291229 15 1 0 -1.307024 1.251168 -1.156782 16 1 0 -1.999504 1.252966 0.520037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345221 0.000000 3 C 2.453607 2.895723 0.000000 4 C 1.454076 2.453618 1.345217 0.000000 5 H 1.091051 2.123939 3.392087 2.168644 0.000000 6 H 2.134340 1.080165 3.966501 3.445274 2.494231 7 H 3.445259 3.966507 1.080161 2.134337 4.286353 8 H 2.168649 3.392118 2.123938 1.091052 2.415716 9 H 2.142084 1.084475 2.683710 2.759442 3.102928 10 H 2.759437 2.683658 1.084471 2.142090 3.828228 11 C 3.148392 3.059138 2.342648 2.823016 3.954110 12 H 3.873483 3.650188 2.457908 3.368593 4.801016 13 H 3.337439 3.647026 2.458796 2.737878 3.964761 14 C 2.823000 2.342296 3.059533 3.148865 3.522355 15 H 2.738077 2.458275 3.647824 3.338413 3.109525 16 H 3.368903 2.458030 3.650244 3.873858 4.120543 6 7 8 9 10 6 H 0.000000 7 H 5.030316 0.000000 8 H 4.286399 2.494237 0.000000 9 H 1.808856 3.706806 3.828234 0.000000 10 H 3.706739 1.808843 3.102935 2.081027 0.000000 11 C 3.785764 2.758450 3.522500 2.908359 2.382337 12 H 4.428357 2.638139 4.120195 3.181124 2.210057 13 H 4.407166 2.611567 3.109485 3.706179 2.918922 14 C 2.757827 3.786345 3.954861 2.382208 2.908208 15 H 2.610425 4.408239 3.966191 2.918611 3.706281 16 H 2.638237 4.428459 4.801637 2.210052 3.180613 11 12 13 14 15 11 C 0.000000 12 H 1.082143 0.000000 13 H 1.082788 1.814171 0.000000 14 C 1.337269 2.129355 2.127169 0.000000 15 H 2.127168 3.097717 2.506908 1.082794 0.000000 16 H 2.129348 2.514904 3.097723 1.082146 1.814181 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517055 3.5695525 2.3116197 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 142.6151586307 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971560601144E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-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 0.001208981 0.001553189 0.000206035 2 6 0.015783413 0.006541622 0.006755206 3 6 0.015795314 -0.006468933 0.006749929 4 6 0.001209052 -0.001546727 0.000203512 5 1 -0.000022774 -0.000192258 -0.000281381 6 1 0.001862765 0.000625264 0.000909706 7 1 0.001864828 -0.000616873 0.000909460 8 1 -0.000024351 0.000192095 -0.000281764 9 1 0.000077334 0.000367100 -0.000242414 10 1 0.000079009 -0.000367101 -0.000242199 11 6 -0.017904110 0.000943927 -0.006982533 12 1 -0.000523917 -0.000070546 -0.000262630 13 1 -0.000484591 -0.000061944 -0.000095231 14 6 -0.017911293 -0.001026152 -0.006987331 15 1 -0.000483979 0.000059297 -0.000094945 16 1 -0.000525682 0.000068040 -0.000263421 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911293 RMS 0.005466466 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117601 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56717 # 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 1.233426 0.731072 -0.274724 2 6 0 0.466443 1.455235 0.557318 3 6 0 0.472784 -1.453381 0.557406 4 6 0 1.236692 -0.725937 -0.274600 5 1 0 1.801116 1.209406 -1.074657 6 1 0 0.339157 2.523356 0.461028 7 1 0 0.350245 -2.522065 0.461237 8 1 0 1.806686 -1.201863 -1.074333 9 1 0 -0.002879 1.045101 1.444431 10 1 0 0.001405 -1.045207 1.444327 11 6 0 -1.605168 -0.670900 -0.298767 12 1 0 -2.001167 -1.262891 0.515705 13 1 0 -1.307758 -1.256615 -1.159333 14 6 0 -1.608188 0.664319 -0.298265 15 1 0 -1.313592 1.252017 -1.158453 16 1 0 -2.006819 1.253891 0.516681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343492 0.000000 3 C 2.458221 2.908623 0.000000 4 C 1.457013 2.458229 1.343489 0.000000 5 H 1.091315 2.122529 3.393896 2.168921 0.000000 6 H 2.133854 1.079980 3.980148 3.450309 2.494418 7 H 3.450297 3.980157 1.079977 2.133851 4.288108 8 H 2.168926 3.393922 2.122529 1.091316 2.411276 9 H 2.140691 1.084177 2.693600 2.761917 3.102773 10 H 2.761916 2.693558 1.084174 2.140696 3.829820 11 C 3.166027 3.089483 2.379747 2.842496 3.967408 12 H 3.881142 3.671381 2.481624 3.375890 4.806128 13 H 3.345303 3.667262 2.481177 2.745651 3.969072 14 C 2.842496 2.379425 3.089866 3.166500 3.538822 15 H 2.745845 2.480663 3.668036 3.346259 3.116126 16 H 3.376219 2.481776 3.671432 3.881522 4.127312 6 7 8 9 10 6 H 0.000000 7 H 5.045433 0.000000 8 H 4.288150 2.494419 0.000000 9 H 1.808122 3.716994 3.829823 0.000000 10 H 3.716934 1.808111 3.102778 2.090313 0.000000 11 C 3.815883 2.797867 3.538951 2.924163 2.399908 12 H 4.451491 2.667887 4.126947 3.191005 2.218111 13 H 4.430134 2.641322 3.116084 3.712168 2.921925 14 C 2.797266 3.816457 3.968159 2.399791 2.924020 15 H 2.640190 4.431189 3.970483 2.921606 3.712266 16 H 2.668003 4.451592 4.806753 2.218127 3.190508 11 12 13 14 15 11 C 0.000000 12 H 1.081958 0.000000 13 H 1.082631 1.812901 0.000000 14 C 1.335223 2.128643 2.126426 0.000000 15 H 2.126425 3.098440 2.508639 1.082635 0.000000 16 H 2.128638 2.516789 3.098444 1.081960 1.812910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242652 3.5139150 2.2845106 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 142.2886735004 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942777605340E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-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 0.001285093 0.001152046 0.000186572 2 6 0.014522988 0.005867760 0.006198295 3 6 0.014534529 -0.005801252 0.006193873 4 6 0.001284225 -0.001145636 0.000184087 5 1 0.000020633 -0.000172558 -0.000224155 6 1 0.001889065 0.000579044 0.000882434 7 1 0.001890885 -0.000570509 0.000882262 8 1 0.000019225 0.000172597 -0.000224521 9 1 0.000196134 0.000413303 -0.000133206 10 1 0.000197829 -0.000412640 -0.000133120 11 6 -0.016663782 0.000631502 -0.006450483 12 1 -0.000654406 -0.000058957 -0.000302484 13 1 -0.000598404 -0.000049620 -0.000151263 14 6 -0.016670042 -0.000707575 -0.006454163 15 1 -0.000597970 0.000046604 -0.000150997 16 1 -0.000656003 0.000055891 -0.000303132 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670042 RMS 0.005050938 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 = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251748 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82845 # 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 1.234882 0.732239 -0.274495 2 6 0 0.482151 1.461454 0.563954 3 6 0 0.488504 -1.459528 0.564037 4 6 0 1.238147 -0.727097 -0.274375 5 1 0 1.801637 1.207255 -1.077435 6 1 0 0.364218 2.530931 0.472465 7 1 0 0.375329 -2.529527 0.472672 8 1 0 1.807189 -1.199710 -1.077116 9 1 0 0.000005 1.050594 1.443452 10 1 0 0.004312 -1.050689 1.443349 11 6 0 -1.623253 -0.670175 -0.305731 12 1 0 -2.010406 -1.263721 0.511631 13 1 0 -1.316067 -1.257358 -1.161676 14 6 0 -1.626278 0.663513 -0.305233 15 1 0 -1.321896 1.252719 -1.160792 16 1 0 -2.016078 1.254678 0.512598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342147 0.000000 3 C 2.462531 2.920989 0.000000 4 C 1.459340 2.462536 1.342145 0.000000 5 H 1.091587 2.121278 3.395656 2.168904 0.000000 6 H 2.133378 1.079842 3.993444 3.454891 2.494090 7 H 3.454882 3.993454 1.079840 2.133375 4.289606 8 H 2.168908 3.395678 2.121277 1.091588 2.406971 9 H 2.139536 1.083876 2.704203 2.764798 3.102465 10 H 2.764801 2.704169 1.083873 2.139541 3.831845 11 C 3.183815 3.119763 2.416422 2.862138 3.981223 12 H 3.890212 3.693529 2.507117 3.385095 4.812746 13 H 3.354538 3.688268 2.505082 2.755447 3.975108 14 C 2.862151 2.416127 3.120134 3.184287 3.555637 15 H 2.755637 2.504577 3.689020 3.355477 3.124975 16 H 3.385440 2.507297 3.693575 3.890596 4.135867 6 7 8 9 10 6 H 0.000000 7 H 5.060471 0.000000 8 H 4.289644 2.494088 0.000000 9 H 1.807447 3.728344 3.831846 0.000000 10 H 3.728290 1.807438 3.102469 2.101287 0.000000 11 C 3.847429 2.838562 3.555752 2.942050 2.419305 12 H 4.476579 2.701021 4.135485 3.204075 2.229926 13 H 4.454762 2.674010 3.124932 3.720938 2.927843 14 C 2.837982 3.847996 3.981972 2.419200 2.941912 15 H 2.672889 4.455801 3.976503 2.927519 3.721030 16 H 2.701155 4.476677 4.813375 2.229962 3.203590 11 12 13 14 15 11 C 0.000000 12 H 1.081788 0.000000 13 H 1.082491 1.811657 0.000000 14 C 1.333691 2.128157 2.125904 0.000000 15 H 2.125904 3.098954 2.510083 1.082495 0.000000 16 H 2.128153 2.518406 3.098957 1.081789 1.811665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978237 3.4582526 2.2574388 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 141.9555055891 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916125747241E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.03D-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 0.001322112 0.000846124 0.000195648 2 6 0.013206887 0.005156171 0.005590268 3 6 0.013217651 -0.005095996 0.005586660 4 6 0.001320713 -0.000839829 0.000193259 5 1 0.000049772 -0.000153681 -0.000177065 6 1 0.001845375 0.000515665 0.000827012 7 1 0.001846905 -0.000507333 0.000826887 8 1 0.000048524 0.000153864 -0.000177416 9 1 0.000274754 0.000431408 -0.000050565 10 1 0.000276437 -0.000430304 -0.000050556 11 6 -0.015310370 0.000422347 -0.005874498 12 1 -0.000731024 -0.000048344 -0.000320362 13 1 -0.000660059 -0.000038928 -0.000185691 14 6 -0.015315518 -0.000491873 -0.005877252 15 1 -0.000659745 0.000035748 -0.000185449 16 1 -0.000732414 0.000044963 -0.000320880 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315518 RMS 0.004607858 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726818 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08974 # 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 1.236519 0.733166 -0.274237 2 6 0 0.497681 1.467378 0.570469 3 6 0 0.504047 -1.465381 0.570548 4 6 0 1.239782 -0.728017 -0.274120 5 1 0 1.802542 1.205163 -1.079844 6 1 0 0.390559 2.538315 0.484023 7 1 0 0.401693 -2.536793 0.484227 8 1 0 1.808077 -1.197615 -1.079529 9 1 0 0.004134 1.056730 1.443347 10 1 0 0.008464 -1.056808 1.443242 11 6 0 -1.641327 -0.669630 -0.312626 12 1 0 -2.021296 -1.264439 0.506982 13 1 0 -1.325778 -1.257982 -1.164561 14 6 0 -1.644358 0.662886 -0.312130 15 1 0 -1.331603 1.253298 -1.163674 16 1 0 -2.026987 1.255345 0.507943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 C 2.466533 2.932766 0.000000 4 C 1.461186 2.466536 1.341072 0.000000 5 H 1.091863 2.120130 3.397306 2.168657 0.000000 6 H 2.132878 1.079748 4.006239 3.459029 2.493325 7 H 3.459022 4.006250 1.079746 2.132875 4.290797 8 H 2.168661 3.397325 2.120129 1.091864 2.402784 9 H 2.138588 1.083575 2.715278 2.768002 3.102063 10 H 2.768007 2.715250 1.083573 2.138593 3.834214 11 C 3.201767 3.149923 2.452722 2.881958 3.995462 12 H 3.900523 3.716463 2.534122 3.395953 4.820652 13 H 3.364924 3.709841 2.530193 2.766920 3.982543 14 C 2.881983 2.452452 3.150284 3.202236 3.572754 15 H 2.767107 2.529696 3.710573 3.365848 3.135636 16 H 3.396313 2.534327 3.716504 3.900913 4.145947 6 7 8 9 10 6 H 0.000000 7 H 5.075121 0.000000 8 H 4.290830 2.493322 0.000000 9 H 1.806854 3.740504 3.834212 0.000000 10 H 3.740456 1.806847 3.102066 2.113542 0.000000 11 C 3.879965 2.880139 3.572856 2.961638 2.440244 12 H 4.503167 2.736837 4.145550 3.219777 2.244909 13 H 4.480571 2.708877 3.135590 3.731989 2.936207 14 C 2.879581 3.880523 3.996208 2.440151 2.961503 15 H 2.707770 4.481594 3.983923 2.935880 3.732075 16 H 2.736990 4.503261 4.821286 2.244967 3.219300 11 12 13 14 15 11 C 0.000000 12 H 1.081633 0.000000 13 H 1.082369 1.810482 0.000000 14 C 1.332520 2.127817 2.125528 0.000000 15 H 2.125527 3.099317 2.511287 1.082373 0.000000 16 H 2.127815 2.519790 3.099319 1.081634 1.810488 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725844 3.4027733 2.2305039 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 141.6188826829 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891737036426E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-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 0.001340223 0.000617675 0.000217949 2 6 0.011903321 0.004459217 0.004980607 3 6 0.011913075 -0.004405230 0.004977709 4 6 0.001338591 -0.000611507 0.000215715 5 1 0.000067409 -0.000135901 -0.000140041 6 1 0.001749076 0.000444208 0.000754287 7 1 0.001750301 -0.000436316 0.000754190 8 1 0.000066307 0.000136172 -0.000140373 9 1 0.000323009 0.000427016 0.000009521 10 1 0.000324638 -0.000425633 0.000009495 11 6 -0.013937988 0.000281999 -0.005293642 12 1 -0.000765858 -0.000038828 -0.000321861 13 1 -0.000681631 -0.000029971 -0.000202934 14 6 -0.013942052 -0.000344996 -0.005295646 15 1 -0.000681393 0.000026779 -0.000202717 16 1 -0.000767028 0.000035316 -0.000322260 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942052 RMS 0.004164685 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442317 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35104 # 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 1.238352 0.733904 -0.273929 2 6 0 0.513060 1.472989 0.576856 3 6 0 0.519439 -1.470922 0.576932 4 6 0 1.241613 -0.728747 -0.273814 5 1 0 1.803752 1.203127 -1.081967 6 1 0 0.417750 2.545384 0.495525 7 1 0 0.428903 -2.543740 0.495728 8 1 0 1.809270 -1.195574 -1.081658 9 1 0 0.009335 1.063319 1.443993 10 1 0 0.013691 -1.063375 1.443888 11 6 0 -1.659421 -0.669215 -0.319451 12 1 0 -2.033611 -1.265053 0.501882 13 1 0 -1.336625 -1.258509 -1.167880 14 6 0 -1.662456 0.662388 -0.318958 15 1 0 -1.342446 1.253774 -1.166990 16 1 0 -2.039319 1.255903 0.502836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 C 2.470235 2.943918 0.000000 4 C 1.462655 2.470237 1.340197 0.000000 5 H 1.092141 2.119058 3.398815 2.168236 0.000000 6 H 2.132348 1.079690 4.018419 3.462740 2.492215 7 H 3.462735 4.018429 1.079689 2.132345 4.291660 8 H 2.168238 3.398832 2.119057 1.092141 2.398707 9 H 2.137815 1.083279 2.726606 2.771438 3.101605 10 H 2.771444 2.726583 1.083278 2.137819 3.836834 11 C 3.219923 3.179949 2.488708 2.902003 4.010069 12 H 3.911963 3.740057 2.562436 3.408287 4.829683 13 H 3.376294 3.731825 2.556259 2.779804 3.991114 14 C 2.902039 2.488458 3.180298 3.220390 3.590150 15 H 2.779990 2.555770 3.732539 3.377205 3.147754 16 H 3.408662 2.562663 3.740094 3.912357 4.157353 6 7 8 9 10 6 H 0.000000 7 H 5.089137 0.000000 8 H 4.291690 2.492210 0.000000 9 H 1.806353 3.753148 3.836831 0.000000 10 H 3.753105 1.806347 3.101607 2.126698 0.000000 11 C 3.913115 2.922235 3.590241 2.982642 2.462525 12 H 4.530855 2.774717 4.156941 3.237672 2.262630 13 H 4.507144 2.745269 3.147705 3.744913 2.946653 14 C 2.921697 3.913663 4.010812 2.462443 2.982508 15 H 2.744177 4.508151 3.992481 2.946323 3.744993 16 H 2.774888 4.530944 4.830320 2.262708 3.237202 11 12 13 14 15 11 C 0.000000 12 H 1.081494 0.000000 13 H 1.082264 1.809403 0.000000 14 C 1.331606 2.127572 2.125248 0.000000 15 H 2.125248 3.099570 2.512289 1.082267 0.000000 16 H 2.127570 2.520962 3.099570 1.081495 1.809408 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486641 3.3475818 2.2037547 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 141.2809318435 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869633242617E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-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 0.001350784 0.000449525 0.000244086 2 6 0.010648384 0.003802672 0.004395298 3 6 0.010656976 -0.003754588 0.004393028 4 6 0.001349119 -0.000443444 0.000242039 5 1 0.000076366 -0.000119185 -0.000111717 6 1 0.001616035 0.000371408 0.000672602 7 1 0.001616965 -0.000364117 0.000672526 8 1 0.000075402 0.000119506 -0.000112028 9 1 0.000349937 0.000405768 0.000052126 10 1 0.000351483 -0.000404232 0.000052073 11 6 -0.012599093 0.000187043 -0.004729825 12 1 -0.000770137 -0.000030486 -0.000312112 13 1 -0.000674560 -0.000022666 -0.000207329 14 6 -0.012602195 -0.000243748 -0.004731220 15 1 -0.000674369 0.000019568 -0.000207136 16 1 -0.000771096 0.000026976 -0.000312411 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602195 RMS 0.003736433 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 = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326950 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61235 # 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 1.240414 0.734494 -0.273556 2 6 0 0.528308 1.478273 0.583115 3 6 0 0.534699 -1.476138 0.583187 4 6 0 1.243673 -0.729327 -0.273444 5 1 0 1.805198 1.201148 -1.083880 6 1 0 0.445384 2.552040 0.506827 7 1 0 0.456554 -2.550272 0.507029 8 1 0 1.810700 -1.193589 -1.083576 9 1 0 0.015512 1.070183 1.445307 10 1 0 0.019893 -1.070211 1.445201 11 6 0 -1.677566 -0.668893 -0.326212 12 1 0 -2.047185 -1.265573 0.496419 13 1 0 -1.348402 -1.258952 -1.171542 14 6 0 -1.680605 0.661986 -0.325720 15 1 0 -1.354221 1.254164 -1.170648 16 1 0 -2.052908 1.256360 0.497369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339473 0.000000 3 C 2.473648 2.954418 0.000000 4 C 1.463824 2.473649 1.339473 0.000000 5 H 1.092416 2.118046 3.400168 2.167683 0.000000 6 H 2.131794 1.079663 4.029892 3.466044 2.490854 7 H 3.466040 4.029903 1.079662 2.131792 4.292201 8 H 2.167686 3.400182 2.118044 1.092417 2.394743 9 H 2.137186 1.082993 2.737984 2.775017 3.101115 10 H 2.775024 2.737965 1.082992 2.137190 3.839614 11 C 3.238345 3.209841 2.524434 2.922341 4.025017 12 H 3.924466 3.764223 2.591909 3.421987 4.839722 13 H 3.388536 3.754100 2.583082 2.793910 4.000622 14 C 2.922385 2.524204 3.210181 3.238809 3.607815 15 H 2.794095 2.582600 3.754798 3.389434 3.161055 16 H 3.422374 2.592157 3.764256 3.924863 4.169938 6 7 8 9 10 6 H 0.000000 7 H 5.102325 0.000000 8 H 4.292227 2.490849 0.000000 9 H 1.805945 3.765976 3.839611 0.000000 10 H 3.765939 1.805940 3.101117 2.140398 0.000000 11 C 3.946554 2.964515 3.607896 3.004859 2.486027 12 H 4.559296 2.814120 4.169514 3.257431 2.282798 13 H 4.534121 2.782620 3.161003 3.759392 2.958918 14 C 2.963996 3.947090 4.025757 2.485955 3.004723 15 H 2.781543 4.535112 4.001975 2.958587 3.759465 16 H 2.814310 4.559380 4.840362 2.282895 3.256966 11 12 13 14 15 11 C 0.000000 12 H 1.081372 0.000000 13 H 1.082174 1.808434 0.000000 14 C 1.330883 2.127387 2.125036 0.000000 15 H 2.125035 3.099740 2.513123 1.082177 0.000000 16 H 2.127385 2.521940 3.099740 1.081372 1.808439 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261354 3.2927176 2.1772104 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 140.9430349400 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849766281249E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-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 0.001359132 0.000327000 0.000268485 2 6 0.009460690 0.003197536 0.003847273 3 6 0.009468089 -0.003154942 0.003845475 4 6 0.001357532 -0.000320999 0.000266678 5 1 0.000079195 -0.000103411 -0.000090430 6 1 0.001459886 0.000301937 0.000588038 7 1 0.001460554 -0.000295367 0.000587967 8 1 0.000078357 0.000103747 -0.000090713 9 1 0.000362381 0.000372612 0.000081790 10 1 0.000363798 -0.000370994 0.000081754 11 6 -0.011322324 0.000122265 -0.004194928 12 1 -0.000752910 -0.000023369 -0.000295169 13 1 -0.000648121 -0.000016860 -0.000202585 14 6 -0.011324625 -0.000173030 -0.004195842 15 1 -0.000647961 0.000013924 -0.000202408 16 1 -0.000753673 0.000019951 -0.000295384 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324625 RMS 0.003331104 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320925 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87366 # 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 1.242746 0.734965 -0.273106 2 6 0 0.543438 1.483215 0.589245 3 6 0 0.549840 -1.481011 0.589315 4 6 0 1.246002 -0.729788 -0.272997 5 1 0 1.806831 1.199235 -1.085647 6 1 0 0.473078 2.558208 0.517808 7 1 0 0.484263 -2.556315 0.518010 8 1 0 1.812318 -1.191669 -1.085349 9 1 0 0.022620 1.077151 1.447233 10 1 0 0.027028 -1.077147 1.447126 11 6 0 -1.695802 -0.668644 -0.332910 12 1 0 -2.061898 -1.266005 0.490661 13 1 0 -1.360954 -1.259328 -1.175468 14 6 0 -1.698844 0.661654 -0.332419 15 1 0 -1.366770 1.254483 -1.174572 16 1 0 -2.067635 1.256725 0.491606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 C 2.476780 2.964233 0.000000 4 C 1.464756 2.476780 1.338865 0.000000 5 H 1.092686 2.117090 3.401359 2.167039 0.000000 6 H 2.131232 1.079659 4.040581 3.468962 2.489332 7 H 3.468960 4.040591 1.079658 2.131229 4.292442 8 H 2.167041 3.401371 2.117089 1.092686 2.390910 9 H 2.136671 1.082720 2.749214 2.778647 3.100612 10 H 2.778654 2.749199 1.082719 2.136675 3.842467 11 C 3.257108 3.239608 2.559951 2.943049 4.040299 12 H 3.938006 3.788892 2.622430 3.436990 4.850693 13 H 3.401575 3.776568 2.610505 2.809108 4.010918 14 C 2.943101 2.559737 3.239937 3.257569 3.625755 15 H 2.809290 2.610031 3.777250 3.402461 3.175327 16 H 3.437389 2.622696 3.788922 3.938406 4.183601 6 7 8 9 10 6 H 0.000000 7 H 5.114535 0.000000 8 H 4.292464 2.489326 0.000000 9 H 1.805622 3.778709 3.842464 0.000000 10 H 3.778676 1.805619 3.100613 2.154302 0.000000 11 C 3.979991 3.006667 3.625827 3.028148 2.510687 12 H 4.588185 2.854572 4.183166 3.278814 2.305235 13 H 4.561188 2.820438 3.175272 3.775178 2.972825 14 C 3.006168 3.980516 4.041035 2.510625 3.028010 15 H 2.819377 4.562163 4.012258 2.972492 3.775244 16 H 2.854780 4.588263 4.851335 2.305350 3.278353 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082098 1.807582 0.000000 14 C 1.330301 2.127238 2.124870 0.000000 15 H 2.124870 3.099848 2.513817 1.082099 0.000000 16 H 2.127236 2.522737 3.099848 1.081265 1.807586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050534 3.2381828 2.1508751 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 140.6061012290 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832042905295E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-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 0.001366829 0.000238329 0.000287857 2 6 0.008349577 0.002647269 0.003342345 3 6 0.008355750 -0.002609782 0.003340948 4 6 0.001365363 -0.000232360 0.000286286 5 1 0.000077918 -0.000088481 -0.000074501 6 1 0.001291936 0.000238812 0.000504921 7 1 0.001292377 -0.000233012 0.000504851 8 1 0.000077198 0.000088812 -0.000074754 9 1 0.000364866 0.000331647 0.000101979 10 1 0.000366131 -0.000330004 0.000101954 11 6 -0.010122632 0.000077843 -0.003695080 12 1 -0.000720980 -0.000017478 -0.000273983 13 1 -0.000609303 -0.000012347 -0.000191617 14 6 -0.010124290 -0.000123081 -0.003695620 15 1 -0.000609165 0.000009615 -0.000191457 16 1 -0.000721574 0.000014215 -0.000274131 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124290 RMS 0.002952785 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372782 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13497 # 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 1.245396 0.735342 -0.272573 2 6 0 0.558453 1.487791 0.595248 3 6 0 0.564867 -1.485520 0.595315 4 6 0 1.248649 -0.730154 -0.272467 5 1 0 1.808614 1.197402 -1.087324 6 1 0 0.500475 2.563828 0.528368 7 1 0 0.511671 -2.561812 0.528568 8 1 0 1.814085 -1.189828 -1.087031 9 1 0 0.030653 1.084055 1.449737 10 1 0 0.035088 -1.084015 1.449630 11 6 0 -1.714162 -0.668449 -0.339547 12 1 0 -2.077665 -1.266357 0.484655 13 1 0 -1.374161 -1.259647 -1.179594 14 6 0 -1.717207 0.661378 -0.339058 15 1 0 -1.379974 1.254743 -1.178694 16 1 0 -2.083414 1.257006 0.485597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338351 0.000000 3 C 2.479633 2.973318 0.000000 4 C 1.465500 2.479633 1.338351 0.000000 5 H 1.092946 2.116193 3.402389 2.166339 0.000000 6 H 2.130675 1.079672 4.050414 3.471516 2.487731 7 H 3.471514 4.050423 1.079671 2.130673 4.292419 8 H 2.166340 3.402399 2.116192 1.092947 2.387237 9 H 2.136248 1.082464 2.760098 2.782239 3.100108 10 H 2.782246 2.760085 1.082463 2.136251 3.845308 11 C 3.276294 3.269250 2.595293 2.964213 4.055924 12 H 3.952586 3.814012 2.653913 3.453276 4.862550 13 H 3.415370 3.799142 2.638399 2.825310 4.021898 14 C 2.964272 2.595095 3.269569 3.276751 3.643986 15 H 2.825491 2.637931 3.799810 3.416244 3.190412 16 H 3.453684 2.654195 3.814037 3.952988 4.198275 6 7 8 9 10 6 H 0.000000 7 H 5.125653 0.000000 8 H 4.292438 2.487726 0.000000 9 H 1.805376 3.791079 3.845305 0.000000 10 H 3.791051 1.805373 3.100109 2.168074 0.000000 11 C 4.013167 3.048407 3.644050 3.052408 2.536480 12 H 4.617254 2.895651 4.197830 3.301640 2.329840 13 H 4.588067 2.858289 3.190354 3.792074 2.988252 14 C 3.047927 4.013680 4.056655 2.536427 3.052268 15 H 2.857245 4.589026 4.023226 2.987918 3.792134 16 H 2.895876 4.617325 4.863195 2.329970 3.301181 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082032 1.806845 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514396 1.082034 0.000000 16 H 2.127108 2.523370 3.099910 1.081174 1.806848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854725 3.1839618 2.1247475 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 140.2707731036 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816340492510E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-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 0.001373018 0.000174295 0.000300215 2 6 0.007319397 0.002152131 0.002882720 3 6 0.007324370 -0.002119342 0.002881641 4 6 0.001371709 -0.000168338 0.000298879 5 1 0.000074198 -0.000074354 -0.000062443 6 1 0.001121360 0.000183746 0.000426330 7 1 0.001121616 -0.000178725 0.000426261 8 1 0.000073586 0.000074667 -0.000062666 9 1 0.000360119 0.000286235 0.000115003 10 1 0.000361214 -0.000284605 0.000114991 11 6 -0.009007016 0.000047381 -0.003233091 12 1 -0.000679339 -0.000012750 -0.000250615 13 1 -0.000563194 -0.000008899 -0.000176658 14 6 -0.009008176 -0.000087520 -0.003233345 15 1 -0.000563074 0.000006394 -0.000176512 16 1 -0.000679788 0.000009682 -0.000250708 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008176 RMS 0.002603376 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441240 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39628 # 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 1.248420 0.735645 -0.271953 2 6 0 0.573349 1.491973 0.601121 3 6 0 0.579772 -1.489635 0.601186 4 6 0 1.251670 -0.730444 -0.271850 5 1 0 1.810526 1.195672 -1.088952 6 1 0 0.527241 2.568860 0.538426 7 1 0 0.538447 -2.566724 0.538624 8 1 0 1.815983 -1.188090 -1.088664 9 1 0 0.039620 1.090728 1.452798 10 1 0 0.044081 -1.090647 1.452691 11 6 0 -1.732683 -0.668297 -0.346123 12 1 0 -2.094423 -1.266638 0.478441 13 1 0 -1.387930 -1.259920 -1.183859 14 6 0 -1.735729 0.661144 -0.345634 15 1 0 -1.393740 1.254955 -1.182955 16 1 0 -2.100182 1.257211 0.479381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337913 0.000000 3 C 2.482204 2.981615 0.000000 4 C 1.466093 2.482204 1.337913 0.000000 5 H 1.093194 2.115360 3.403263 2.165617 0.000000 6 H 2.130139 1.079696 4.059321 3.473723 2.486126 7 H 3.473722 4.059328 1.079695 2.130137 4.292180 8 H 2.165618 3.403270 2.115359 1.093194 2.383767 9 H 2.135896 1.082228 2.770430 2.785703 3.099615 10 H 2.785709 2.770419 1.082228 2.135898 3.848055 11 C 3.295987 3.298760 2.630482 2.985924 4.071916 12 H 3.968228 3.839530 2.686282 3.470848 4.875276 13 H 3.429898 3.821739 2.666647 2.842464 4.033492 14 C 2.985988 2.630297 3.299070 3.296439 3.662535 15 H 2.842643 2.666186 3.822393 3.430761 3.206193 16 H 3.471264 2.686578 3.839551 3.968631 4.213916 6 7 8 9 10 6 H 0.000000 7 H 5.135596 0.000000 8 H 4.292196 2.486121 0.000000 9 H 1.805194 3.802827 3.848052 0.000000 10 H 3.802804 1.805192 3.099616 2.181379 0.000000 11 C 4.045846 3.089471 3.662592 3.077555 2.563396 12 H 4.646264 2.936980 4.213462 3.325761 2.356551 13 H 4.614510 2.895793 3.206132 3.809909 3.005113 14 C 3.089009 4.046346 4.072642 2.563350 3.077412 15 H 2.894766 4.615454 4.034809 3.004778 3.809962 16 H 2.937220 4.646327 4.875922 2.356695 3.325302 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806217 0.000000 14 C 1.329444 2.126993 2.124634 0.000000 15 H 2.124634 3.099940 2.514882 1.081978 0.000000 16 H 2.126992 2.523856 3.099939 1.081098 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674534 3.1300369 2.0988277 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 139.9375707029 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802517584430E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.36D-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 0.001375347 0.000127994 0.000304515 2 6 0.006371995 0.001711407 0.002468577 3 6 0.006375823 -0.001682913 0.002467750 4 6 0.001374197 -0.000122045 0.000303398 5 1 0.000069382 -0.000061075 -0.000052990 6 1 0.000955480 0.000137407 0.000354454 7 1 0.000955593 -0.000133142 0.000354386 8 1 0.000068869 0.000061366 -0.000053183 9 1 0.000349641 0.000239160 0.000122268 10 1 0.000350554 -0.000237573 0.000122268 11 6 -0.007977841 0.000026621 -0.002809868 12 1 -0.000631650 -0.000009067 -0.000226479 13 1 -0.000513445 -0.000006298 -0.000159393 14 6 -0.007978625 -0.000062090 -0.002809911 15 1 -0.000513339 0.000004028 -0.000159261 16 1 -0.000631980 0.000006219 -0.000226530 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978625 RMS 0.002283540 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496640 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65758 # 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 1.251875 0.735889 -0.271247 2 6 0 0.588110 1.495726 0.606863 3 6 0 0.594540 -1.493323 0.606926 4 6 0 1.255123 -0.730672 -0.271145 5 1 0 1.812567 1.194069 -1.090559 6 1 0 0.553079 2.573274 0.547926 7 1 0 0.564290 -2.571022 0.548123 8 1 0 1.818011 -1.186479 -1.090276 9 1 0 0.049524 1.097001 1.456391 10 1 0 0.054008 -1.096875 1.456284 11 6 0 -1.751390 -0.668180 -0.352631 12 1 0 -2.112121 -1.266855 0.472050 13 1 0 -1.402185 -1.260156 -1.188210 14 6 0 -1.754438 0.660943 -0.352142 15 1 0 -1.407991 1.255129 -1.187302 16 1 0 -2.117888 1.257349 0.472988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 C 2.484483 2.989056 0.000000 4 C 1.466564 2.484482 1.337540 0.000000 5 H 1.093425 2.114600 3.403985 2.164905 0.000000 6 H 2.129635 1.079726 4.067235 3.475601 2.484582 7 H 3.475600 4.067242 1.079726 2.129633 4.291781 8 H 2.164905 3.403992 2.114598 1.093425 2.380554 9 H 2.135599 1.082015 2.780002 2.788949 3.099145 10 H 2.788955 2.779993 1.082014 2.135601 3.850631 11 C 3.316268 3.328119 2.665521 3.008266 4.088313 12 H 3.984964 3.865395 2.719466 3.489722 4.888872 13 H 3.445149 3.844274 2.695141 2.860532 4.045663 14 C 3.008335 2.665348 3.328419 3.316716 3.681441 15 H 2.860709 2.694686 3.844915 3.446001 3.222589 16 H 3.490145 2.719774 3.865411 3.985368 4.230503 6 7 8 9 10 6 H 0.000000 7 H 5.144308 0.000000 8 H 4.291794 2.484578 0.000000 9 H 1.805064 3.813702 3.850628 0.000000 10 H 3.813683 1.805063 3.099145 2.193881 0.000000 11 C 4.077818 3.129623 3.681491 3.103501 2.591412 12 H 4.675001 2.978223 4.230042 3.351037 2.385314 13 H 4.640302 2.932617 3.222526 3.828519 3.023327 14 C 3.129179 4.078305 4.089034 2.591373 3.103354 15 H 2.931607 4.641230 4.046968 3.022990 3.828565 16 H 2.978479 4.675056 4.889518 2.385470 3.350578 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805690 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515292 1.081931 0.000000 16 H 2.126883 2.524211 3.099942 1.081035 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510649 3.0763997 2.0731208 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 139.6069898636 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790421350737E-01 A.U. after 11 cycles NFock= 10 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=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-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 0.001370745 0.000094341 0.000300498 2 6 0.005507910 0.001324423 0.002098946 3 6 0.005510682 -0.001299825 0.002098312 4 6 0.001369742 -0.000088420 0.000299580 5 1 0.000064538 -0.000048768 -0.000045111 6 1 0.000799965 0.000099683 0.000290749 7 1 0.000799973 -0.000096123 0.000290685 8 1 0.000064114 0.000049035 -0.000045274 9 1 0.000334248 0.000192775 0.000124584 10 1 0.000334977 -0.000191257 0.000124591 11 6 -0.007034794 0.000012667 -0.002425240 12 1 -0.000580665 -0.000006275 -0.000202557 13 1 -0.000462664 -0.000004345 -0.000141086 14 6 -0.007035298 -0.000043882 -0.002425133 15 1 -0.000462572 0.000002310 -0.000140966 16 1 -0.000580902 0.000003660 -0.000202577 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035298 RMS 0.001993198 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521049 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91888 # 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 1.255817 0.736084 -0.270456 2 6 0 0.602712 1.499014 0.612465 3 6 0 0.609149 -1.496546 0.612526 4 6 0 1.259062 -0.730850 -0.270358 5 1 0 1.814760 1.192625 -1.092155 6 1 0 0.577733 2.577051 0.556843 7 1 0 0.588948 -2.574689 0.557037 8 1 0 1.820191 -1.185026 -1.091878 9 1 0 0.060344 1.102710 1.460478 10 1 0 0.064851 -1.102535 1.460370 11 6 0 -1.770307 -0.668090 -0.359063 12 1 0 -2.130713 -1.267019 0.465510 13 1 0 -1.416856 -1.260363 -1.192592 14 6 0 -1.773355 0.660770 -0.358573 15 1 0 -1.422660 1.255271 -1.191680 16 1 0 -2.136487 1.257428 0.466448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 2.486458 2.995567 0.000000 4 C 1.466938 2.486457 1.337221 0.000000 5 H 1.093634 2.113921 3.404567 2.164234 0.000000 6 H 2.129174 1.079760 4.074098 3.477166 2.483156 7 H 3.477165 4.074104 1.079760 2.129173 4.291283 8 H 2.164235 3.404572 2.113921 1.093634 2.377657 9 H 2.135346 1.081825 2.788608 2.791891 3.098708 10 H 2.791896 2.788602 1.081825 2.135348 3.852964 11 C 3.337212 3.357295 2.700395 3.031317 4.105166 12 H 4.002831 3.891548 2.753388 3.509922 4.903359 13 H 3.461115 3.866659 2.723772 2.879486 4.058396 14 C 3.031390 2.700234 3.357584 3.337655 3.700754 15 H 2.879661 2.723322 3.867287 3.461957 3.239555 16 H 3.510350 2.753706 3.891559 4.003235 4.248034 6 7 8 9 10 6 H 0.000000 7 H 5.151753 0.000000 8 H 4.291294 2.483152 0.000000 9 H 1.804974 3.823466 3.852961 0.000000 10 H 3.823450 1.804973 3.098708 2.205250 0.000000 11 C 4.108907 3.168666 3.700799 3.130135 2.620474 12 H 4.703286 3.019096 4.247566 3.377323 2.416051 13 H 4.665261 2.968486 3.239489 3.847728 3.042791 14 C 3.168239 4.109381 4.105882 2.620441 3.129984 15 H 2.967492 4.666174 4.059691 3.042453 3.847767 16 H 3.019366 4.703332 4.904005 2.416216 3.376862 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805253 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363787 3.0230611 2.0476388 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 139.2795567695 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779893337783E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-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 0.001356110 0.000069678 0.000288703 2 6 0.004726909 0.000990775 0.001772056 3 6 0.004728734 -0.000969685 0.001771569 4 6 0.001355240 -0.000063821 0.000287964 5 1 0.000060443 -0.000037612 -0.000038033 6 1 0.000658934 0.000069897 0.000235982 7 1 0.000658870 -0.000066972 0.000235924 8 1 0.000060101 0.000037860 -0.000038169 9 1 0.000314493 0.000149091 0.000122469 10 1 0.000315045 -0.000147663 0.000122477 11 6 -0.006176049 0.000003489 -0.002078429 12 1 -0.000528511 -0.000004208 -0.000179537 13 1 -0.000412688 -0.000002875 -0.000122667 14 6 -0.006176348 -0.000030851 -0.002078216 15 1 -0.000412608 0.000001068 -0.000122559 16 1 -0.000528675 0.000001830 -0.000179534 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176348 RMS 0.001731780 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508364 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18018 # 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 1.260297 0.736241 -0.269590 2 6 0 0.617125 1.501804 0.617920 3 6 0 0.623567 -1.499271 0.617979 4 6 0 1.263539 -0.730988 -0.269494 5 1 0 1.817156 1.191369 -1.093730 6 1 0 0.601011 2.580188 0.565180 7 1 0 0.612227 -2.577722 0.565372 8 1 0 1.822575 -1.183759 -1.093457 9 1 0 0.072023 1.107706 1.464996 10 1 0 0.076548 -1.107478 1.464889 11 6 0 -1.789443 -0.668023 -0.365404 12 1 0 -2.150159 -1.267137 0.458848 13 1 0 -1.431880 -1.260546 -1.196956 14 6 0 -1.792492 0.660618 -0.364913 15 1 0 -1.437681 1.255388 -1.196040 16 1 0 -2.155938 1.257459 0.459787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 C 2.488115 3.001081 0.000000 4 C 1.467233 2.488114 1.336948 0.000000 5 H 1.093818 2.113335 3.405017 2.163634 0.000000 6 H 2.128765 1.079793 4.079862 3.478435 2.481895 7 H 3.478434 4.079867 1.079793 2.128763 4.290748 8 H 2.163634 3.405021 2.113334 1.093819 2.375134 9 H 2.135128 1.081660 2.796062 2.794451 3.098316 10 H 2.794455 2.796056 1.081660 2.135129 3.854989 11 C 3.358877 3.386243 2.735074 3.055137 4.122542 12 H 4.021860 3.917932 2.787968 3.531468 4.918773 13 H 3.477784 3.888800 2.752425 2.899294 4.071704 14 C 3.055213 2.734923 3.386523 3.359315 3.720541 15 H 2.899467 2.751981 3.889416 3.478616 3.257074 16 H 3.531901 2.788295 3.917937 4.022262 4.266527 6 7 8 9 10 6 H 0.000000 7 H 5.157922 0.000000 8 H 4.290757 2.481892 0.000000 9 H 1.804911 3.831908 3.854987 0.000000 10 H 3.831895 1.804910 3.098317 2.215188 0.000000 11 C 4.138977 3.206448 3.720580 3.157314 2.650474 12 H 4.730978 3.059372 4.266054 3.404453 2.448639 13 H 4.689243 3.003186 3.257006 3.867341 3.063365 14 C 3.206038 4.139438 4.123253 2.650447 3.157158 15 H 3.002208 4.690142 4.072988 3.063026 3.867372 16 H 3.059655 4.731014 4.919419 2.448812 3.403990 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804897 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124431 3.099905 2.515941 1.081857 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234604 2.9700566 2.0223991 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 138.9558397437 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770774306650E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-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 0.001328960 0.000051423 0.000270499 2 6 0.004028027 0.000710094 0.001485458 3 6 0.004029047 -0.000692132 0.001485086 4 6 0.001328209 -0.000045683 0.000269907 5 1 0.000057555 -0.000027802 -0.000031277 6 1 0.000535002 0.000047027 0.000190238 7 1 0.000534894 -0.000044659 0.000190185 8 1 0.000057286 0.000028036 -0.000031385 9 1 0.000290959 0.000109772 0.000116413 10 1 0.000291347 -0.000108449 0.000116423 11 6 -0.005398905 -0.000002365 -0.001768249 12 1 -0.000476863 -0.000002704 -0.000157918 13 1 -0.000364773 -0.000001758 -0.000104802 14 6 -0.005399071 -0.000021524 -0.001767976 15 1 -0.000364703 0.000000165 -0.000104704 16 1 -0.000476971 0.000000559 -0.000157898 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399071 RMS 0.001498318 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463829 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44147 # 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 1.265355 0.736367 -0.268658 2 6 0 0.631314 1.504070 0.623212 3 6 0 0.637759 -1.501474 0.623271 4 6 0 1.268594 -0.731093 -0.268563 5 1 0 1.819834 1.190324 -1.095250 6 1 0 0.622793 2.582692 0.572970 7 1 0 0.634006 -2.580128 0.573160 8 1 0 1.825242 -1.182704 -1.094983 9 1 0 0.084453 1.111867 1.469856 10 1 0 0.088992 -1.111582 1.469749 11 6 0 -1.808800 -0.667975 -0.371635 12 1 0 -2.170418 -1.267218 0.452091 13 1 0 -1.447191 -1.260709 -1.201247 14 6 0 -1.811849 0.660484 -0.371143 15 1 0 -1.452989 1.255485 -1.200326 16 1 0 -2.176201 1.257449 0.453030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336715 0.000000 3 C 2.489447 3.005551 0.000000 4 C 1.467464 2.489446 1.336715 0.000000 5 H 1.093974 2.112849 3.405348 2.163127 0.000000 6 H 2.128412 1.079825 4.084502 3.479426 2.480837 7 H 3.479426 4.084506 1.079825 2.128411 4.290233 8 H 2.163128 3.405351 2.112848 1.093974 2.373034 9 H 2.134937 1.081520 2.802213 2.796567 3.097978 10 H 2.796571 2.802209 1.081520 2.134938 3.856658 11 C 3.381304 3.414917 2.769514 3.079767 4.140517 12 H 4.042074 3.944492 2.823125 3.554374 4.935168 13 H 3.495131 3.910606 2.780980 2.919911 4.085615 14 C 3.079846 2.769373 3.415187 3.381736 3.740880 15 H 2.920083 2.780541 3.911209 3.495953 3.275157 16 H 3.554809 2.823460 3.944490 4.042475 4.286020 6 7 8 9 10 6 H 0.000000 7 H 5.162832 0.000000 8 H 4.290240 2.480834 0.000000 9 H 1.804865 3.838867 3.856656 0.000000 10 H 3.838856 1.804865 3.097979 2.223454 0.000000 11 C 4.167944 3.242880 3.740915 3.184860 2.681249 12 H 4.757987 3.098900 4.285542 3.432248 2.482898 13 H 4.712155 3.036572 3.275087 3.887137 3.084853 14 C 3.242486 4.168391 4.141222 2.681228 3.184698 15 H 3.035610 4.713039 4.086889 3.084514 3.887161 16 H 3.099196 4.758014 4.935812 2.483079 3.431782 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123541 2.9174481 1.9974219 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 138.6364183527 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762908520360E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-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 0.001287937 0.000037775 0.000247950 2 6 0.003409413 0.000481542 0.001236113 3 6 0.003409775 -0.000466344 0.001235824 4 6 0.001287296 -0.000032211 0.000247488 5 1 0.000056012 -0.000019501 -0.000024637 6 1 0.000429302 0.000029925 0.000152932 7 1 0.000429167 -0.000028028 0.000152886 8 1 0.000055805 0.000019727 -0.000024722 9 1 0.000264418 0.000076078 0.000107063 10 1 0.000264666 -0.000074876 0.000107070 11 6 -0.004700103 -0.000005952 -0.001493225 12 1 -0.000427045 -0.000001615 -0.000138050 13 1 -0.000319709 -0.000000887 -0.000087920 14 6 -0.004700174 -0.000014823 -0.001492919 15 1 -0.000319650 -0.000000505 -0.000087832 16 1 -0.000427112 -0.000000304 -0.000138020 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700174 RMS 0.001291478 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400758 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70276 # 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 1.271018 0.736469 -0.267668 2 6 0 0.645244 1.505807 0.628326 3 6 0 0.651689 -1.503149 0.628383 4 6 0 1.274254 -0.731170 -0.267575 5 1 0 1.822898 1.189507 -1.096666 6 1 0 0.643038 2.584588 0.580266 7 1 0 0.654247 -2.581934 0.580454 8 1 0 1.828298 -1.181874 -1.096402 9 1 0 0.097477 1.115119 1.474936 10 1 0 0.102026 -1.114775 1.474830 11 6 0 -1.828372 -0.667941 -0.377734 12 1 0 -2.191457 -1.267270 0.445258 13 1 0 -1.462714 -1.260856 -1.205410 14 6 0 -1.831421 0.660364 -0.377241 15 1 0 -1.468509 1.255565 -1.204485 16 1 0 -2.197243 1.257407 0.446199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 2.490455 3.008963 0.000000 4 C 1.467643 2.490454 1.336517 0.000000 5 H 1.094099 2.112466 3.405572 2.162731 0.000000 6 H 2.128119 1.079852 4.088029 3.480161 2.480004 7 H 3.480161 4.088032 1.079852 2.128118 4.289784 8 H 2.162731 3.405574 2.112465 1.094099 2.371387 9 H 2.134769 1.081404 2.806978 2.798201 3.097700 10 H 2.798204 2.806975 1.081404 2.134770 3.857941 11 C 3.404512 3.443271 2.803666 3.105224 4.159176 12 H 4.063491 3.971189 2.858784 3.578642 4.952608 13 H 3.513112 3.931984 2.809306 2.941274 4.100164 14 C 3.105305 2.803534 3.443530 3.404939 3.761863 15 H 2.941444 2.808872 3.932574 3.513924 3.293835 16 H 3.579080 2.859126 3.971180 4.063890 4.306573 6 7 8 9 10 6 H 0.000000 7 H 5.166534 0.000000 8 H 4.289789 2.480002 0.000000 9 H 1.804829 3.844254 3.857939 0.000000 10 H 3.844246 1.804829 3.097700 2.229899 0.000000 11 C 4.195780 3.277940 3.761893 3.212566 2.712580 12 H 4.784286 3.137618 4.306092 3.460524 2.518598 13 H 4.733948 3.068563 3.293763 3.906879 3.106997 14 C 3.277560 4.196215 4.159876 2.712564 3.212398 15 H 3.067616 4.734817 4.101429 3.106659 3.906893 16 H 3.137925 4.784303 4.953250 2.518786 3.460053 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081805 1.804386 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099839 2.516427 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080897 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030665 2.8653208 1.9727238 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 138.3218162319 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756147484856E-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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-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 0.001233148 0.000027494 0.000223550 2 6 0.002868008 0.000303222 0.001020486 3 6 0.002867869 -0.000290438 0.001020259 4 6 0.001232606 -0.000022166 0.000223199 5 1 0.000055656 -0.000012801 -0.000018153 6 1 0.000341604 0.000017501 0.000122952 7 1 0.000341459 -0.000015992 0.000122915 8 1 0.000055502 0.000013026 -0.000018217 9 1 0.000235877 0.000048775 0.000095275 10 1 0.000236010 -0.000047703 0.000095277 11 6 -0.004075866 -0.000008048 -0.001251559 12 1 -0.000380070 -0.000000814 -0.000120176 13 1 -0.000277934 -0.000000178 -0.000072253 14 6 -0.004075877 -0.000009953 -0.001251240 15 1 -0.000277884 -0.000001031 -0.000072175 16 1 -0.000380108 -0.000000894 -0.000120141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075877 RMS 0.001109575 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334907 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96405 # 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 1.277296 0.736553 -0.266625 2 6 0 0.658881 1.507034 0.633235 3 6 0 0.665325 -1.504315 0.633291 4 6 0 1.280530 -0.731227 -0.266534 5 1 0 1.826472 1.188917 -1.097909 6 1 0 0.661787 2.585921 0.587120 7 1 0 0.672990 -2.583184 0.587307 8 1 0 1.831864 -1.181270 -1.097648 9 1 0 0.110896 1.117450 1.480094 10 1 0 0.115451 -1.117046 1.479988 11 6 0 -1.848143 -0.667920 -0.383677 12 1 0 -2.213256 -1.267301 0.438364 13 1 0 -1.478360 -1.260989 -1.209383 14 6 0 -1.851191 0.660255 -0.383182 15 1 0 -1.484152 1.255630 -1.208454 16 1 0 -2.219044 1.257340 0.439308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 2.491154 3.011356 0.000000 4 C 1.467783 2.491153 1.336349 0.000000 5 H 1.094194 2.112185 3.405703 2.162450 0.000000 6 H 2.127885 1.079876 4.090498 3.480666 2.479402 7 H 3.480666 4.090500 1.079875 2.127885 4.289431 8 H 2.162450 3.405705 2.112184 1.094194 2.370193 9 H 2.134619 1.081311 2.810359 2.799349 3.097484 10 H 2.799352 2.810357 1.081311 2.134620 3.858835 11 C 3.428500 3.471269 2.837481 3.131505 4.178608 12 H 4.086122 3.998010 2.894891 3.604274 4.971171 13 H 3.531658 3.952846 2.837259 2.963290 4.115384 14 C 3.131588 2.837359 3.471518 3.428922 3.783586 15 H 2.963458 2.836832 3.953425 3.532461 3.313141 16 H 3.604713 2.895239 3.997993 4.086517 4.328269 6 7 8 9 10 6 H 0.000000 7 H 5.169117 0.000000 8 H 4.289435 2.479400 0.000000 9 H 1.804796 3.848079 3.858834 0.000000 10 H 3.848072 1.804796 3.097484 2.234501 0.000000 11 C 4.222520 3.311670 3.783614 3.240220 2.744205 12 H 4.809919 3.175554 4.327785 3.489115 2.555471 13 H 4.754616 3.099129 3.313068 3.926321 3.129484 14 C 3.311305 4.222942 4.179303 2.744197 3.240044 15 H 3.098196 4.755471 4.116640 3.129147 3.926326 16 H 3.175872 4.809926 4.971811 2.555665 3.488637 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804212 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524648 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955519 2.8137761 1.9483115 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 138.0124168693 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750352933556E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 0.001166163 0.000019710 0.000199736 2 6 0.002399379 0.000171669 0.000834794 3 6 0.002398895 -0.000160972 0.000834611 4 6 0.001165710 -0.000014672 0.000199476 5 1 0.000056122 -0.000007692 -0.000012011 6 1 0.000270565 0.000008821 0.000098896 7 1 0.000270420 -0.000007628 0.000098866 8 1 0.000056012 0.000007919 -0.000012056 9 1 0.000206489 0.000028065 0.000082059 10 1 0.000206535 -0.000027126 0.000082056 11 6 -0.003521894 -0.000009225 -0.001041109 12 1 -0.000336654 -0.000000188 -0.000104445 13 1 -0.000239620 0.000000441 -0.000057870 14 6 -0.003521872 -0.000006319 -0.001040795 15 1 -0.000239576 -0.000001481 -0.000057801 16 1 -0.000336672 -0.000001323 -0.000104407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521894 RMS 0.000950628 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279824 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22535 # 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 1.284191 0.736621 -0.265528 2 6 0 0.672200 1.507799 0.637909 3 6 0 0.678640 -1.505020 0.637964 4 6 0 1.287421 -0.731265 -0.265438 5 1 0 1.830686 1.188540 -1.098904 6 1 0 0.679147 2.586760 0.593568 7 1 0 0.690341 -2.583945 0.593752 8 1 0 1.836072 -1.180876 -1.098646 9 1 0 0.124489 1.118920 1.485177 10 1 0 0.129045 -1.118454 1.485071 11 6 0 -1.868096 -0.667909 -0.389438 12 1 0 -2.235817 -1.267317 0.431414 13 1 0 -1.494024 -1.261109 -1.213097 14 6 0 -1.871144 0.660156 -0.388941 15 1 0 -1.499814 1.255683 -1.212163 16 1 0 -2.241607 1.257254 0.432361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 2.491575 3.012826 0.000000 4 C 1.467890 2.491574 1.336206 0.000000 5 H 1.094259 2.111998 3.405758 2.162280 0.000000 6 H 2.127707 1.079894 4.092021 3.480974 2.479016 7 H 3.480974 4.092022 1.079894 2.127706 4.289186 8 H 2.162280 3.405759 2.111997 1.094259 2.369423 9 H 2.134486 1.081239 2.812457 2.800045 3.097326 10 H 2.800047 2.812455 1.081239 2.134486 3.859369 11 C 3.453255 3.498893 2.870919 3.158588 4.198897 12 H 4.109982 4.024981 2.931421 3.631276 4.990948 13 H 3.550675 3.973111 2.864680 2.985839 4.131286 14 C 3.158673 2.870805 3.499132 3.453671 3.806151 15 H 2.986005 2.864258 3.973677 3.551469 3.333102 16 H 3.631715 2.931773 4.024956 4.110374 4.351214 6 7 8 9 10 6 H 0.000000 7 H 5.170717 0.000000 8 H 4.289189 2.479014 0.000000 9 H 1.804762 3.850460 3.859368 0.000000 10 H 3.850454 1.804762 3.097326 2.237379 0.000000 11 C 4.248248 3.344168 3.806175 3.267619 2.775850 12 H 4.834999 3.212829 4.350728 3.517896 2.593246 13 H 4.774181 3.128267 3.333028 3.945226 3.151954 14 C 3.343816 4.248657 4.199587 2.775849 3.267435 15 H 3.127347 4.775023 4.132534 3.151619 3.945222 16 H 3.213156 4.834995 4.991585 2.593447 3.517411 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328068 2.126293 2.124315 0.000000 15 H 2.124314 3.099770 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897044 2.7629220 1.9241773 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 137.7083946907 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745398802705E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-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 0.001089727 0.000013808 0.000178383 2 6 0.001997770 0.000081594 0.000675328 3 6 0.001997074 -0.000072685 0.000675176 4 6 0.001089360 -0.000009101 0.000178205 5 1 0.000056959 -0.000004060 -0.000006441 6 1 0.000214085 0.000003123 0.000079347 7 1 0.000213949 -0.000002177 0.000079325 8 1 0.000056886 0.000004292 -0.000006470 9 1 0.000177414 0.000013585 0.000068432 10 1 0.000177398 -0.000012778 0.000068422 11 6 -0.003033354 -0.000009897 -0.000859412 12 1 -0.000297233 0.000000364 -0.000090937 13 1 -0.000204761 0.000001035 -0.000044705 14 6 -0.003033312 -0.000003481 -0.000859110 15 1 -0.000204724 -0.000001925 -0.000044644 16 1 -0.000297237 -0.000001696 -0.000090899 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033354 RMS 0.000812466 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248073 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48664 # 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 1.291690 0.736678 -0.264364 2 6 0 0.685181 1.508177 0.642311 3 6 0 0.691615 -1.505340 0.642365 4 6 0 1.294918 -0.731290 -0.264275 5 1 0 1.835671 1.188345 -1.099574 6 1 0 0.695265 2.587192 0.599611 7 1 0 0.706450 -2.584306 0.599793 8 1 0 1.841052 -1.180661 -1.099318 9 1 0 0.138025 1.119656 1.490032 10 1 0 0.142578 -1.119128 1.489924 11 6 0 -1.888212 -0.667906 -0.394990 12 1 0 -2.259177 -1.267323 0.424397 13 1 0 -1.509575 -1.261218 -1.216468 14 6 0 -1.891260 0.660065 -0.394492 15 1 0 -1.515361 1.255724 -1.215528 16 1 0 -2.264967 1.257156 0.425346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 2.491766 3.013524 0.000000 4 C 1.467972 2.491765 1.336085 0.000000 5 H 1.094300 2.111891 3.405753 2.162207 0.000000 6 H 2.127576 1.079907 4.092758 3.481122 2.478816 7 H 3.481122 4.092759 1.079907 2.127575 4.289042 8 H 2.162207 3.405754 2.111891 1.094301 2.369012 9 H 2.134366 1.081184 2.813468 2.800356 3.097221 10 H 2.800358 2.813467 1.081184 2.134366 3.859598 11 C 3.478749 3.526143 2.903947 3.186443 4.220120 12 H 4.135102 4.052176 2.968389 3.659670 5.012042 13 H 3.570038 3.992688 2.891382 3.008766 4.147854 14 C 3.186529 2.903842 3.526371 3.479160 3.829652 15 H 3.008930 2.890966 3.993243 3.570823 3.353715 16 H 3.660109 2.968746 4.052142 4.135489 4.375539 6 7 8 9 10 6 H 0.000000 7 H 5.171511 0.000000 8 H 4.289045 2.478814 0.000000 9 H 1.804724 3.851618 3.859597 0.000000 10 H 3.851614 1.804725 3.097221 2.238788 0.000000 11 C 4.273084 3.375567 3.829675 3.294590 2.807243 12 H 4.859703 3.249638 4.375053 3.546804 2.631679 13 H 4.792674 3.155967 3.353642 3.963368 3.174012 14 C 3.375229 4.273481 4.220806 2.807249 3.294396 15 H 3.155060 4.793503 4.149095 3.173682 3.963352 16 H 3.249974 4.859689 5.012678 2.631887 3.546311 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853627 2.7128642 1.9002976 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 137.4096966208 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000175 0.000000 -0.000010 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741172064853E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-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 0.001007269 0.000009300 0.000160435 2 6 0.001656409 0.000025997 0.000538779 3 6 0.001655618 -0.000018609 0.000538648 4 6 0.001006984 -0.000004950 0.000160325 5 1 0.000057751 -0.000001694 -0.000001620 6 1 0.000169727 -0.000000236 0.000063132 7 1 0.000169603 0.000000987 0.000063117 8 1 0.000057709 0.000001929 -0.000001633 9 1 0.000149650 0.000004489 0.000055251 10 1 0.000149593 -0.000003807 0.000055236 11 6 -0.002604998 -0.000010390 -0.000703747 12 1 -0.000261956 0.000000937 -0.000079690 13 1 -0.000173242 0.000001681 -0.000032583 14 6 -0.002604959 -0.000001093 -0.000703469 15 1 -0.000173209 -0.000002434 -0.000032529 16 1 -0.000261950 -0.000002109 -0.000079652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604998 RMS 0.000692875 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261731 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74793 # 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 1.299779 0.736727 -0.263115 2 6 0 0.697806 1.508264 0.646397 3 6 0 0.704234 -1.505371 0.646449 4 6 0 1.303004 -0.731305 -0.263026 5 1 0 1.841551 1.188290 -1.099843 6 1 0 0.710304 2.587323 0.605216 7 1 0 0.721479 -2.584370 0.605397 8 1 0 1.846930 -1.180582 -1.099588 9 1 0 0.151279 1.119833 1.494512 10 1 0 0.155825 -1.119245 1.494403 11 6 0 -1.908474 -0.667910 -0.400307 12 1 0 -2.283409 -1.267325 0.417282 13 1 0 -1.524846 -1.261315 -1.219392 14 6 0 -1.911521 0.659980 -0.399806 15 1 0 -1.530630 1.255756 -1.218448 16 1 0 -2.289199 1.257049 0.418235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 2.491784 3.013642 0.000000 4 C 1.468036 2.491783 1.335983 0.000000 5 H 1.094322 2.111846 3.405707 2.162207 0.000000 6 H 2.127483 1.079917 4.092907 3.481153 2.478758 7 H 3.481154 4.092908 1.079917 2.127482 4.288982 8 H 2.162207 3.405707 2.111845 1.094323 2.368878 9 H 2.134262 1.081143 2.813657 2.800379 3.097158 10 H 2.800380 2.813656 1.081143 2.134262 3.859598 11 C 3.504956 3.553029 2.936542 3.215036 4.242348 12 H 4.161538 4.079709 3.005859 3.689512 5.034581 13 H 3.589589 4.011474 2.917143 3.031878 4.165032 14 C 3.215123 2.936445 3.553247 3.505361 3.854181 15 H 3.032040 2.916733 4.012017 3.590366 3.374941 16 H 3.689950 3.006221 4.079667 4.161921 4.401407 6 7 8 9 10 6 H 0.000000 7 H 5.171705 0.000000 8 H 4.288984 2.478757 0.000000 9 H 1.804684 3.851853 3.859598 0.000000 10 H 3.851850 1.804684 3.097158 2.239083 0.000000 11 C 4.297164 3.406011 3.854203 3.320986 2.838126 12 H 4.884255 3.286236 4.400922 3.575843 2.670577 13 H 4.810105 3.182186 3.374869 3.980520 3.195234 14 C 3.405685 4.297549 4.243031 2.838142 3.320781 15 H 3.181290 4.810922 4.166267 3.194909 3.980492 16 H 3.286580 4.884230 5.035215 2.670792 3.575339 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327893 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823301 2.6637002 1.8766389 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 137.1161022776 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737572507931E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-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 0.000922358 0.000005838 0.000145873 2 6 0.001368006 -0.000003258 0.000422373 3 6 0.001367209 0.000009362 0.000422256 4 6 0.000922150 -0.000001855 0.000145821 5 1 0.000058198 -0.000000323 0.000002368 6 1 0.000135062 -0.000001847 0.000049449 7 1 0.000134955 0.000002445 0.000049440 8 1 0.000058183 0.000000561 0.000002367 9 1 0.000123944 -0.000000398 0.000043114 10 1 0.000123864 0.000000964 0.000043093 11 6 -0.002231318 -0.000010965 -0.000571267 12 1 -0.000230759 0.000001646 -0.000070743 13 1 -0.000144925 0.000002467 -0.000021235 14 6 -0.002231284 0.000001135 -0.000571013 15 1 -0.000144895 -0.000003099 -0.000021188 16 1 -0.000230746 -0.000002674 -0.000070707 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231318 RMS 0.000589723 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394279 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00922 # 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 1.308443 0.736770 -0.261755 2 6 0 0.710059 1.508163 0.650116 3 6 0 0.716479 -1.505215 0.650167 4 6 0 1.311667 -0.731310 -0.261666 5 1 0 1.848444 1.188327 -1.099643 6 1 0 0.724420 2.587259 0.610322 7 1 0 0.735584 -2.584242 0.610502 8 1 0 1.853822 -1.180591 -1.099387 9 1 0 0.164039 1.119650 1.498482 10 1 0 0.168575 -1.119003 1.498370 11 6 0 -1.928862 -0.667920 -0.405358 12 1 0 -2.308637 -1.267325 0.410015 13 1 0 -1.539630 -1.261401 -1.221741 14 6 0 -1.931908 0.659900 -0.404855 15 1 0 -1.545412 1.255778 -1.220791 16 1 0 -2.314427 1.256937 0.410972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 2.491691 3.013385 0.000000 4 C 1.468084 2.491690 1.335896 0.000000 5 H 1.094332 2.111841 3.405635 2.162254 0.000000 6 H 2.127418 1.079925 4.092676 3.481109 2.478794 7 H 3.481109 4.092676 1.079925 2.127418 4.288978 8 H 2.162254 3.405636 2.111841 1.094332 2.368925 9 H 2.134172 1.081113 2.813316 2.800219 3.097127 10 H 2.800220 2.813315 1.081114 2.134172 3.859456 11 C 3.531844 3.579563 2.968674 3.244333 4.265645 12 H 4.189385 4.107738 3.043944 3.720897 5.058718 13 H 3.609125 4.029322 2.941686 3.054936 4.182717 14 C 3.244420 2.968587 3.579770 3.532244 3.879824 15 H 3.055095 2.941282 4.029854 3.609895 3.396687 16 H 3.721333 3.044310 4.107687 4.189765 4.429014 6 7 8 9 10 6 H 0.000000 7 H 5.171513 0.000000 8 H 4.288980 2.478793 0.000000 9 H 1.804642 3.851492 3.859456 0.000000 10 H 3.851489 1.804642 3.097126 2.238657 0.000000 11 C 4.320614 3.435627 3.879847 3.346677 2.868257 12 H 4.908908 3.322913 4.428531 3.605071 2.709815 13 H 4.826444 3.206809 3.396619 3.996436 3.215158 14 C 3.435313 4.320986 4.266326 2.868284 3.346459 15 H 3.205924 4.827249 4.183949 3.214840 3.996395 16 H 3.323265 4.908873 5.059351 2.710040 3.604556 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804068 2.6155190 1.8531669 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 136.8273595998 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734511758969E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-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 0.000838237 0.000003184 0.000133957 2 6 0.001125322 -0.000014551 0.000323846 3 6 0.001124575 0.000019574 0.000323739 4 6 0.000838098 0.000000435 0.000133958 5 1 0.000058138 0.000000342 0.000005543 6 1 0.000107921 -0.000002273 0.000037854 7 1 0.000107830 0.000002753 0.000037849 8 1 0.000058142 -0.000000104 0.000005553 9 1 0.000100755 -0.000002370 0.000032321 10 1 0.000100666 0.000002831 0.000032295 11 6 -0.001906807 -0.000011891 -0.000459127 12 1 -0.000203380 0.000002633 -0.000064196 13 1 -0.000119689 0.000003526 -0.000010286 14 6 -0.001906787 0.000003497 -0.000458897 15 1 -0.000119660 -0.000004051 -0.000010245 16 1 -0.000203361 -0.000003536 -0.000064165 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906807 RMS 0.000501056 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829569 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27051 # 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 1.317672 0.736809 -0.260263 2 6 0 0.721918 1.507968 0.653417 3 6 0 0.728329 -1.504967 0.653467 4 6 0 1.320895 -0.731309 -0.260174 5 1 0 1.856463 1.188414 -1.098907 6 1 0 0.737737 2.587094 0.614856 7 1 0 0.748891 -2.584018 0.615036 8 1 0 1.861842 -1.180645 -1.098649 9 1 0 0.176100 1.119288 1.501811 10 1 0 0.180624 -1.118585 1.501694 11 6 0 -1.949354 -0.667936 -0.410109 12 1 0 -2.335040 -1.267329 0.402513 13 1 0 -1.553660 -1.261475 -1.223348 14 6 0 -1.952399 0.659825 -0.409604 15 1 0 -1.559440 1.255791 -1.222393 16 1 0 -2.340829 1.256822 0.403475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335821 0.000000 3 C 2.491542 3.012941 0.000000 4 C 1.468121 2.491542 1.335821 0.000000 5 H 1.094334 2.111858 3.405554 2.162323 0.000000 6 H 2.127372 1.079931 4.092254 3.481027 2.478878 7 H 3.481027 4.092254 1.079931 2.127372 4.289004 8 H 2.162323 3.405554 2.111858 1.094334 2.369065 9 H 2.134099 1.081093 2.812714 2.799974 3.097116 10 H 2.799975 2.812713 1.081093 2.134099 3.859250 11 C 3.559384 3.605736 3.000300 3.274297 4.290071 12 H 4.218785 4.136449 3.082804 3.753976 5.084646 13 H 3.628391 4.046024 2.964658 3.077637 4.200759 14 C 3.274385 3.000221 3.605932 3.559780 3.906657 15 H 3.077793 2.964261 4.046544 3.629154 3.418798 16 H 3.754410 3.083174 4.136388 4.219161 4.458597 6 7 8 9 10 6 H 0.000000 7 H 5.171124 0.000000 8 H 4.289006 2.478877 0.000000 9 H 1.804599 3.850835 3.859250 0.000000 10 H 3.850833 1.804600 3.097116 2.237878 0.000000 11 C 4.343527 3.464508 3.906683 3.371522 2.897392 12 H 4.933926 3.359980 4.458119 3.634586 2.749343 13 H 4.841588 3.229631 3.418734 4.010809 3.233266 14 C 3.464205 4.343889 4.290752 2.897433 3.371289 15 H 3.228757 4.842383 4.201988 3.232958 4.010753 16 H 3.360339 4.933881 5.085280 2.749580 3.634057 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794281 2.5684052 1.8298604 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 136.5433684295 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731911952882E-01 A.U. after 10 cycles NFock= 9 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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.06D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-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 0.000757517 0.000001204 0.000123703 2 6 0.000921628 -0.000015454 0.000241225 3 6 0.000920955 0.000019571 0.000241119 4 6 0.000757445 0.000002064 0.000123748 5 1 0.000057515 0.000000568 0.000008017 6 1 0.000086510 -0.000002027 0.000028133 7 1 0.000086438 0.000002412 0.000028133 8 1 0.000057540 -0.000000331 0.000008040 9 1 0.000080302 -0.000002623 0.000022927 10 1 0.000080205 0.000002992 0.000022893 11 6 -0.001626185 -0.000013506 -0.000364609 12 1 -0.000179390 0.000004114 -0.000060285 13 1 -0.000097484 0.000005053 0.000000791 14 6 -0.001626180 0.000006352 -0.000364405 15 1 -0.000097451 -0.000005485 0.000000826 16 1 -0.000179364 -0.000004904 -0.000060256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626185 RMS 0.000425136 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003980019 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53180 # 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 1.327461 0.736844 -0.258621 2 6 0 0.733345 1.507749 0.656245 3 6 0 0.739748 -1.504697 0.656293 4 6 0 1.330683 -0.731302 -0.258531 5 1 0 1.865715 1.188517 -1.097574 6 1 0 0.750338 2.586901 0.618752 7 1 0 0.761482 -2.583769 0.618933 8 1 0 1.871101 -1.180710 -1.097310 9 1 0 0.187263 1.118888 1.504368 10 1 0 0.191772 -1.118134 1.504245 11 6 0 -1.969915 -0.667955 -0.414520 12 1 0 -2.362854 -1.267338 0.394656 13 1 0 -1.566596 -1.261535 -1.223995 14 6 0 -1.972960 0.659754 -0.414012 15 1 0 -1.572374 1.255796 -1.223035 16 1 0 -2.368642 1.256707 0.395621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 2.491382 3.012453 0.000000 4 C 1.468150 2.491381 1.335757 0.000000 5 H 1.094334 2.111883 3.405474 2.162396 0.000000 6 H 2.127338 1.079937 4.091784 3.480934 2.478975 7 H 3.480934 4.091785 1.079937 2.127337 4.289040 8 H 2.162396 3.405474 2.111883 1.094334 2.369233 9 H 2.134043 1.081079 2.812058 2.799719 3.097120 10 H 2.799720 2.812057 1.081079 2.134043 3.859039 11 C 3.587541 3.631507 3.031345 3.304890 4.315682 12 H 4.249934 4.166051 3.122648 3.788958 5.112608 13 H 3.647058 4.061276 2.985605 3.099596 4.218945 14 C 3.304976 3.031276 3.631692 3.587934 3.934752 15 H 3.099749 2.985215 4.061786 3.647817 3.441036 16 H 3.789389 3.123023 4.165980 4.250307 4.490441 6 7 8 9 10 6 H 0.000000 7 H 5.170682 0.000000 8 H 4.289041 2.478975 0.000000 9 H 1.804559 3.850116 3.859040 0.000000 10 H 3.850114 1.804560 3.097120 2.237026 0.000000 11 C 4.365950 3.492693 3.934784 3.395344 2.925271 12 H 4.959571 3.397759 4.489970 3.664510 2.789187 13 H 4.855344 3.250329 3.440980 4.023233 3.248956 14 C 3.492399 4.366301 4.316364 2.925329 3.395093 15 H 3.249463 4.856129 4.220176 3.248660 4.023159 16 H 3.398123 4.959517 5.113244 2.789438 3.663964 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125945 2.124277 0.000000 15 H 2.124276 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792970 2.5224481 1.8067224 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 136.2643638242 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729704365734E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-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 0.000682032 -0.000000124 0.000114311 2 6 0.000751011 -0.000011864 0.000172588 3 6 0.000750411 0.000015222 0.000172476 4 6 0.000682032 0.000003063 0.000114404 5 1 0.000056351 0.000000551 0.000009976 6 1 0.000069441 -0.000001519 0.000020156 7 1 0.000069386 0.000001830 0.000020160 8 1 0.000056392 -0.000000318 0.000010010 9 1 0.000062620 -0.000002082 0.000014795 10 1 0.000062523 0.000002372 0.000014752 11 6 -0.001384551 -0.000016294 -0.000285205 12 1 -0.000158181 0.000006413 -0.000059478 13 1 -0.000078398 0.000007357 0.000012751 14 6 -0.001384567 0.000010209 -0.000285022 15 1 -0.000078358 -0.000007714 0.000012781 16 1 -0.000158144 -0.000007101 -0.000059454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384567 RMS 0.000360431 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006565564 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79307 # 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 1.337806 0.736877 -0.256824 2 6 0 0.744288 1.507551 0.658545 3 6 0 0.750682 -1.504450 0.658592 4 6 0 1.341029 -0.731291 -0.256732 5 1 0 1.876310 1.188615 -1.095582 6 1 0 0.762258 2.586725 0.621959 7 1 0 0.773394 -2.583539 0.622140 8 1 0 1.881704 -1.180764 -1.095310 9 1 0 0.197324 1.118533 1.506018 10 1 0 0.201814 -1.117732 1.505886 11 6 0 -1.990497 -0.667978 -0.418541 12 1 0 -2.392377 -1.267355 0.386272 13 1 0 -1.578007 -1.261579 -1.223400 14 6 0 -1.993541 0.659686 -0.418030 15 1 0 -1.583783 1.255791 -1.222434 16 1 0 -2.398165 1.256593 0.387243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 2.491234 3.012007 0.000000 4 C 1.468172 2.491234 1.335702 0.000000 5 H 1.094335 2.111908 3.405402 2.162460 0.000000 6 H 2.127310 1.079944 4.091355 3.480848 2.479066 7 H 3.480848 4.091356 1.079944 2.127310 4.289072 8 H 2.162460 3.405402 2.111908 1.094335 2.369385 9 H 2.134003 1.081071 2.811472 2.799500 3.097132 10 H 2.799500 2.811472 1.081071 2.134003 3.858861 11 C 3.616265 3.656787 3.061693 3.336055 4.342524 12 H 4.283081 4.196773 3.163731 3.826113 5.142895 13 H 3.664705 4.074660 3.003943 3.120325 4.236991 14 C 3.336139 3.061633 3.656960 3.616655 3.964163 15 H 3.120474 3.003562 4.075158 3.665461 3.463069 16 H 3.826539 3.164111 4.196692 4.283452 4.524878 6 7 8 9 10 6 H 0.000000 7 H 5.170276 0.000000 8 H 4.289073 2.479066 0.000000 9 H 1.804522 3.849472 3.858862 0.000000 10 H 3.849471 1.804523 3.097132 2.236269 0.000000 11 C 4.387868 3.520154 3.964204 3.417910 2.951597 12 H 4.986101 3.436580 4.524418 3.694976 2.829443 13 H 4.867405 3.268438 3.463025 4.033170 3.261512 14 C 3.519870 4.388211 4.343212 2.951677 3.417638 15 H 3.267580 4.868182 4.238226 3.261232 4.033075 16 H 3.436948 4.986038 5.143535 2.829714 3.694411 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125902 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800007 2.4777545 1.7837886 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 135.9910603878 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000340 -0.000001 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727828142778E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-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 0.000612878 -0.000000749 0.000105440 2 6 0.000608486 -0.000007616 0.000115913 3 6 0.000607951 0.000010343 0.000115793 4 6 0.000612945 0.000003384 0.000105577 5 1 0.000054686 0.000000406 0.000011656 6 1 0.000055693 -0.000001023 0.000013762 7 1 0.000055654 0.000001274 0.000013772 8 1 0.000054743 -0.000000178 0.000011706 9 1 0.000047649 -0.000001324 0.000007677 10 1 0.000047549 0.000001544 0.000007620 11 6 -0.001177479 -0.000021015 -0.000218649 12 1 -0.000138911 0.000010040 -0.000062616 13 1 -0.000062756 0.000010935 0.000026703 14 6 -0.001177527 0.000015844 -0.000218485 15 1 -0.000062703 -0.000011232 0.000026728 16 1 -0.000138858 -0.000010633 -0.000062597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177527 RMS 0.000305621 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 = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011459296 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05432 # 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 1.348702 0.736909 -0.254873 2 6 0 0.754674 1.507390 0.660258 3 6 0 0.761058 -1.504242 0.660302 4 6 0 1.351927 -0.731276 -0.254778 5 1 0 1.888343 1.188700 -1.092876 6 1 0 0.773483 2.586583 0.624438 7 1 0 0.784612 -2.583347 0.624622 8 1 0 1.893753 -1.180799 -1.092591 9 1 0 0.206071 1.118255 1.506615 10 1 0 0.210536 -1.117412 1.506470 11 6 0 -2.011024 -0.668003 -0.422109 12 1 0 -2.423968 -1.267382 0.377131 13 1 0 -1.587356 -1.261605 -1.221197 14 6 0 -2.014068 0.659622 -0.421596 15 1 0 -1.593130 1.255776 -1.220225 16 1 0 -2.429754 1.256482 0.378107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 2.491111 3.011639 0.000000 4 C 1.468189 2.491110 1.335655 0.000000 5 H 1.094338 2.111930 3.405340 2.162512 0.000000 6 H 2.127289 1.079951 4.091002 3.480777 2.479144 7 H 3.480777 4.091002 1.079951 2.127289 4.289098 8 H 2.162512 3.405340 2.111930 1.094338 2.369506 9 H 2.133980 1.081069 2.811005 2.799332 3.097152 10 H 2.799332 2.811005 1.081070 2.133980 3.858729 11 C 3.645478 3.681432 3.091173 3.367707 4.370623 12 H 4.318524 4.228863 3.206349 3.865760 5.175837 13 H 3.680798 4.085622 3.018933 3.139204 4.254520 14 C 3.367787 3.091124 3.681594 3.645867 3.994916 15 H 3.139348 3.018561 4.086109 3.681553 3.484447 16 H 3.866180 3.206734 4.228772 4.318893 4.562274 6 7 8 9 10 6 H 0.000000 7 H 5.169943 0.000000 8 H 4.289098 2.479144 0.000000 9 H 1.804489 3.848959 3.858730 0.000000 10 H 3.848958 1.804490 3.097152 2.235672 0.000000 11 C 4.409204 3.546797 3.994971 3.438926 2.976024 12 H 5.013772 3.476780 4.561830 3.726138 2.870280 13 H 4.877344 3.283334 3.484421 4.039935 3.270072 14 C 3.546520 4.409538 4.371321 2.976131 3.438626 15 H 3.282482 4.878113 4.255766 3.269816 4.039815 16 H 3.477151 5.013702 5.176486 2.870577 3.725549 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804053 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816085 2.4344663 1.7611316 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 135.7247526970 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000363 -0.000001 -0.000040 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229092859E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-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 0.000550524 -0.000000543 0.000097216 2 6 0.000489985 -0.000004690 0.000069097 3 6 0.000489494 0.000006897 0.000068957 4 6 0.000550670 0.000002898 0.000097405 5 1 0.000052552 0.000000165 0.000013329 6 1 0.000044541 -0.000000678 0.000008731 7 1 0.000044517 0.000000880 0.000008745 8 1 0.000052625 0.000000058 0.000013402 9 1 0.000035279 -0.000000599 0.000001257 10 1 0.000035174 0.000000761 0.000001179 11 6 -0.001001061 -0.000028820 -0.000162942 12 1 -0.000120379 0.000015784 -0.000071071 13 1 -0.000051272 0.000016549 0.000044264 14 6 -0.001001152 0.000024427 -0.000162794 15 1 -0.000051195 -0.000016809 0.000044281 16 1 -0.000120303 -0.000016280 -0.000071057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001152 RMS 0.000259617 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020493104 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31556 # 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 1.360127 0.736940 -0.252781 2 6 0 0.764405 1.507268 0.661320 3 6 0 0.770779 -1.504076 0.661361 4 6 0 1.363357 -0.731258 -0.252682 5 1 0 1.901890 1.188772 -1.089399 6 1 0 0.783961 2.586478 0.626157 7 1 0 0.795085 -2.583195 0.626346 8 1 0 1.907324 -1.180815 -1.089095 9 1 0 0.213284 1.118052 1.506008 10 1 0 0.217718 -1.117175 1.505845 11 6 0 -2.031383 -0.668032 -0.425153 12 1 0 -2.458014 -1.267423 0.366924 13 1 0 -1.594001 -1.261609 -1.216920 14 6 0 -2.034426 0.659560 -0.424637 15 1 0 -1.599774 1.255751 -1.215944 16 1 0 -2.463800 1.256373 0.367905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 2.491012 3.011351 0.000000 4 C 1.468202 2.491012 1.335616 0.000000 5 H 1.094344 2.111949 3.405291 2.162551 0.000000 6 H 2.127273 1.079960 4.090727 3.480722 2.479210 7 H 3.480723 4.090727 1.079960 2.127273 4.289117 8 H 2.162551 3.405290 2.111949 1.094344 2.369593 9 H 2.133972 1.081074 2.810656 2.799215 3.097181 10 H 2.799215 2.810656 1.081075 2.133971 3.858642 11 C 3.675051 3.705238 3.119551 3.399707 4.399952 12 H 4.356571 4.262578 3.250816 3.908230 5.211769 13 H 3.694676 4.093476 3.029672 3.155470 4.271051 14 C 3.399781 3.119514 3.705387 3.675442 4.026979 15 H 3.155607 3.029311 4.093951 3.695432 3.504589 16 H 3.908641 3.251207 4.262475 4.356940 4.602993 6 7 8 9 10 6 H 0.000000 7 H 5.169684 0.000000 8 H 4.289117 2.479210 0.000000 9 H 1.804462 3.848575 3.858642 0.000000 10 H 3.848574 1.804463 3.097181 2.235232 0.000000 11 C 4.429813 3.572454 4.027056 3.458036 2.998156 12 H 5.042832 3.518695 4.602572 3.758170 2.911916 13 H 4.884609 3.294230 3.504589 4.042698 3.273627 14 C 3.572182 4.430142 4.400668 2.998301 3.457701 15 H 3.293381 4.885374 4.272315 3.273402 4.042547 16 H 3.519065 5.042758 5.212432 2.912248 3.757549 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081912 1.804194 0.000000 14 C 1.327596 2.125856 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842528 2.3927812 1.7388652 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 135.4673868281 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000384 -0.000001 -0.000044 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724858506588E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-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 0.000495039 0.000000643 0.000090073 2 6 0.000392215 -0.000003810 0.000030067 3 6 0.000391747 0.000005597 0.000029901 4 6 0.000495266 0.000001454 0.000090324 5 1 0.000049972 -0.000000193 0.000015286 6 1 0.000035482 -0.000000520 0.000004805 7 1 0.000035468 0.000000685 0.000004824 8 1 0.000050053 0.000000411 0.000015390 9 1 0.000025382 0.000000055 -0.000004803 10 1 0.000025280 0.000000056 -0.000004910 11 6 -0.000851902 -0.000041397 -0.000116359 12 1 -0.000100858 0.000024788 -0.000086845 13 1 -0.000045232 0.000025319 0.000067650 14 6 -0.000852056 0.000037662 -0.000116222 15 1 -0.000045117 -0.000025574 0.000067660 16 1 -0.000100742 -0.000025177 -0.000086840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852056 RMS 0.000221653 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036677420 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57676 # 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 1.372028 0.736970 -0.250568 2 6 0 0.773368 1.507177 0.661668 3 6 0 0.779730 -1.503945 0.661704 4 6 0 1.375265 -0.731237 -0.250461 5 1 0 1.916973 1.188833 -1.085111 6 1 0 0.793606 2.586402 0.627088 7 1 0 0.804729 -2.583075 0.627282 8 1 0 1.922441 -1.180813 -1.084780 9 1 0 0.218749 1.117908 1.504054 10 1 0 0.223143 -1.117003 1.503865 11 6 0 -2.051413 -0.668061 -0.427592 12 1 0 -2.494877 -1.267479 0.355262 13 1 0 -1.597236 -1.261587 -1.210011 14 6 0 -2.054455 0.659502 -0.427073 15 1 0 -1.603007 1.255713 -1.209029 16 1 0 -2.500661 1.256268 0.356247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 2.490935 3.011129 0.000000 4 C 1.468211 2.490935 1.335584 0.000000 5 H 1.094353 2.111968 3.405251 2.162581 0.000000 6 H 2.127263 1.079969 4.090517 3.480682 2.479270 7 H 3.480682 4.090517 1.079969 2.127263 4.289134 8 H 2.162581 3.405251 2.111968 1.094353 2.369652 9 H 2.133978 1.081086 2.810403 2.799141 3.097220 10 H 2.799141 2.810403 1.081087 2.133978 3.858593 11 C 3.704781 3.727940 3.146528 3.431835 4.430404 12 H 4.397476 4.298142 3.297404 3.953790 5.250958 13 H 3.705575 4.097438 3.035131 3.168244 4.286003 14 C 3.431901 3.146505 3.728075 3.705176 4.060228 15 H 3.168371 3.034782 4.097901 3.706336 3.522796 16 H 3.954190 3.297803 4.298028 4.397849 4.647317 6 7 8 9 10 6 H 0.000000 7 H 5.169489 0.000000 8 H 4.289134 2.479270 0.000000 9 H 1.804440 3.848296 3.858594 0.000000 10 H 3.848295 1.804441 3.097220 2.234916 0.000000 11 C 4.449496 3.596886 4.060336 3.474850 3.017562 12 H 5.073500 3.562610 4.646927 3.791248 2.954584 13 H 4.888565 3.300214 3.522830 4.040538 3.271056 14 C 3.596616 4.449821 4.431145 3.017756 3.474471 15 H 3.299365 4.889328 4.287293 3.270873 4.040347 16 H 3.562977 5.073423 5.251644 2.954962 3.790587 11 12 13 14 15 11 C 0.000000 12 H 1.081121 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881010 2.3529678 1.7171477 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 135.2215930543 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672067301E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-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 0.000446261 0.000002979 0.000084526 2 6 0.000312529 -0.000005067 -0.000003012 3 6 0.000312064 0.000006524 -0.000003219 4 6 0.000446575 -0.000001122 0.000084852 5 1 0.000046940 -0.000000708 0.000017779 6 1 0.000028149 -0.000000544 0.000001737 7 1 0.000028146 0.000000679 0.000001764 8 1 0.000047026 0.000000925 0.000017928 9 1 0.000017842 0.000000702 -0.000010808 10 1 0.000017744 -0.000000634 -0.000010962 11 6 -0.000727094 -0.000060899 -0.000077459 12 1 -0.000077955 0.000038517 -0.000112407 13 1 -0.000046640 0.000038681 0.000099512 14 6 -0.000727342 0.000057712 -0.000077327 15 1 -0.000046465 -0.000038970 0.000099510 16 1 -0.000077779 -0.000038775 -0.000112413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727342 RMS 0.000191477 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064427035 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83792 # 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 1.384305 0.737000 -0.248260 2 6 0 0.781442 1.507109 0.661249 3 6 0 0.787790 -1.503841 0.661279 4 6 0 1.387553 -0.731215 -0.248144 5 1 0 1.933524 1.188887 -1.079998 6 1 0 0.802319 2.586349 0.627205 7 1 0 0.813445 -2.582983 0.627407 8 1 0 1.939041 -1.180797 -1.079630 9 1 0 0.222299 1.117805 1.500648 10 1 0 0.226638 -1.116881 1.500424 11 6 0 -2.070902 -0.668092 -0.429351 12 1 0 -2.534774 -1.267550 0.341688 13 1 0 -1.596398 -1.261534 -1.199855 14 6 0 -2.073944 0.659448 -0.428830 15 1 0 -1.602168 1.255662 -1.198868 16 1 0 -2.540557 1.256168 0.342678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 2.490875 3.010957 0.000000 4 C 1.468218 2.490875 1.335559 0.000000 5 H 1.094364 2.111989 3.405222 2.162604 0.000000 6 H 2.127260 1.079978 4.090358 3.480655 2.479328 7 H 3.480655 4.090357 1.079978 2.127260 4.289150 8 H 2.162604 3.405222 2.111990 1.094364 2.369690 9 H 2.133998 1.081106 2.810222 2.799100 3.097270 10 H 2.799100 2.810222 1.081107 2.133998 3.858575 11 C 3.734372 3.749237 3.171761 3.463774 4.461742 12 H 4.441333 4.335683 3.346252 4.002525 5.293483 13 H 3.712716 4.096732 3.034285 3.176627 4.298753 14 C 3.463828 3.171755 3.749356 3.734775 4.094402 15 H 3.176741 3.033950 4.097182 3.713487 3.538320 16 H 4.002909 3.346660 4.335556 4.441712 4.695310 6 7 8 9 10 6 H 0.000000 7 H 5.169344 0.000000 8 H 4.289150 2.479328 0.000000 9 H 1.804425 3.848094 3.858576 0.000000 10 H 3.848094 1.804426 3.097270 2.234690 0.000000 11 C 4.468008 3.619807 4.094555 3.488996 3.033832 12 H 5.105903 3.608679 4.694965 3.825514 2.998461 13 H 4.888578 3.300372 3.538404 4.032571 3.261272 14 C 3.619536 4.468333 4.462521 3.034091 3.488559 15 H 3.299519 4.889341 4.300083 3.261146 4.032328 16 H 3.609038 5.105827 5.294201 2.998901 3.824801 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517203 1.082129 0.000000 16 H 2.125883 2.523725 3.099946 1.081216 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933189 2.3153585 1.6961786 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 134.9905674477 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629101589E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-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 0.000403920 0.000006483 0.000080905 2 6 0.000248739 -0.000008253 -0.000031527 3 6 0.000248253 0.000009468 -0.000031795 4 6 0.000404340 -0.000004859 0.000081335 5 1 0.000043485 -0.000001403 0.000020936 6 1 0.000022267 -0.000000716 -0.000000677 7 1 0.000022271 0.000000832 -0.000000639 8 1 0.000043570 0.000001625 0.000021157 9 1 0.000012502 0.000001399 -0.000016923 10 1 0.000012416 -0.000001373 -0.000017149 11 6 -0.000624124 -0.000089392 -0.000045096 12 1 -0.000048806 0.000058375 -0.000149808 13 1 -0.000058025 0.000058016 0.000142043 14 6 -0.000624503 0.000086658 -0.000044958 15 1 -0.000057763 -0.000058395 0.000142026 16 1 -0.000048542 -0.000058466 -0.000149829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624503 RMS 0.000169649 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106115375 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09904 # 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 1.396804 0.737030 -0.245891 2 6 0 0.788529 1.507059 0.660045 3 6 0 0.794860 -1.503759 0.660067 4 6 0 1.400069 -0.731191 -0.245762 5 1 0 1.951348 1.188935 -1.074097 6 1 0 0.810017 2.586313 0.626511 7 1 0 0.821151 -2.582912 0.626726 8 1 0 1.956934 -1.180771 -1.073676 9 1 0 0.223865 1.117729 1.495766 10 1 0 0.228134 -1.116796 1.495492 11 6 0 -2.089612 -0.668123 -0.430382 12 1 0 -2.577635 -1.267638 0.325733 13 1 0 -1.591063 -1.261448 -1.185882 14 6 0 -2.092653 0.659396 -0.429858 15 1 0 -1.596831 1.255595 -1.184890 16 1 0 -2.583417 1.256072 0.326729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 2.490829 3.010825 0.000000 4 C 1.468224 2.490829 1.335540 0.000000 5 H 1.094377 2.112013 3.405201 2.162621 0.000000 6 H 2.127264 1.079988 4.090237 3.480639 2.479389 7 H 3.480639 4.090237 1.079988 2.127264 4.289169 8 H 2.162622 3.405201 2.112014 1.094378 2.369713 9 H 2.134031 1.081135 2.810094 2.799085 3.097331 10 H 2.799085 2.810094 1.081136 2.134031 3.858582 11 C 3.763455 3.768838 3.194925 3.495130 4.493594 12 H 4.487941 4.375130 3.397242 4.054196 5.339097 13 H 3.715487 4.090787 3.026363 3.179916 4.308776 14 C 3.495166 3.194938 3.768940 3.763872 4.129092 15 H 3.180013 3.026047 4.091220 3.716273 3.550534 16 H 4.054560 3.397662 4.374989 4.488331 4.746673 6 7 8 9 10 6 H 0.000000 7 H 5.169236 0.000000 8 H 4.289169 2.479389 0.000000 9 H 1.804415 3.847951 3.858583 0.000000 10 H 3.847951 1.804417 3.097333 2.234529 0.000000 11 C 4.485111 3.640939 4.129306 3.500213 3.046678 12 H 5.139999 3.656813 4.746389 3.861004 3.043588 13 H 4.884180 3.294023 3.550688 4.018169 3.243481 14 C 3.640662 4.485441 4.494427 3.047024 3.499698 15 H 3.293160 4.884948 4.310161 3.243433 4.017858 16 H 3.657157 5.139929 5.339861 3.044112 3.860223 11 12 13 14 15 11 C 0.000000 12 H 1.081340 0.000000 13 H 1.082296 1.805088 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082296 0.000000 16 H 2.125931 2.523717 3.100107 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000248 2.2802913 1.6761723 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 134.7776053029 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721692546924E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-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 0.000367713 0.000010929 0.000079169 2 6 0.000198907 -0.000012880 -0.000056218 3 6 0.000198374 0.000013939 -0.000056577 4 6 0.000368257 -0.000009539 0.000079743 5 1 0.000039724 -0.000002244 0.000024641 6 1 0.000017624 -0.000000994 -0.000002584 7 1 0.000017636 0.000001097 -0.000002530 8 1 0.000039794 0.000002482 0.000024964 9 1 0.000009097 0.000002153 -0.000023046 10 1 0.000009036 -0.000002168 -0.000023378 11 6 -0.000540696 -0.000127551 -0.000018424 12 1 -0.000010962 0.000084819 -0.000198850 13 1 -0.000081528 0.000083771 0.000195144 14 6 -0.000541247 0.000125180 -0.000018272 15 1 -0.000081149 -0.000084304 0.000195106 16 1 -0.000010581 -0.000084689 -0.000198890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541247 RMS 0.000157500 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169601162 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36014 # 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 1.409340 0.737059 -0.243500 2 6 0 0.794596 1.507023 0.658095 3 6 0 0.800908 -1.503694 0.658106 4 6 0 1.412627 -0.731166 -0.243352 5 1 0 1.970120 1.188981 -1.067507 6 1 0 0.816675 2.586290 0.625055 7 1 0 0.827823 -2.582859 0.625286 8 1 0 1.975801 -1.180737 -1.067013 9 1 0 0.223547 1.117675 1.489502 10 1 0 0.227721 -1.116740 1.489162 11 6 0 -2.107340 -0.668152 -0.430688 12 1 0 -2.623002 -1.267740 0.307007 13 1 0 -1.581268 -1.261327 -1.167706 14 6 0 -2.110380 0.659348 -0.430162 15 1 0 -1.587034 1.255509 -1.166710 16 1 0 -2.628782 1.255982 0.308006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 2.490795 3.010724 0.000000 4 C 1.468229 2.490795 1.335525 0.000000 5 H 1.094392 2.112039 3.405187 2.162635 0.000000 6 H 2.127274 1.079999 4.090148 3.480633 2.479450 7 H 3.480633 4.090148 1.079999 2.127274 4.289191 8 H 2.162636 3.405186 2.112040 1.094393 2.369724 9 H 2.134074 1.081169 2.810008 2.799091 3.097402 10 H 2.799091 2.810009 1.081171 2.134075 3.858608 11 C 3.791662 3.786565 3.215822 3.525512 4.525501 12 H 4.536745 4.416169 3.449943 4.108176 5.387164 13 H 3.713683 4.079465 3.011161 3.177878 4.315832 14 C 3.525523 3.215859 3.786645 3.792099 4.163797 15 H 3.177949 3.010870 4.079880 3.714490 3.559159 16 H 4.108512 3.450377 4.416012 4.537152 4.800669 6 7 8 9 10 6 H 0.000000 7 H 5.169161 0.000000 8 H 4.289191 2.479451 0.000000 9 H 1.804411 3.847853 3.858609 0.000000 10 H 3.847853 1.804413 3.097404 2.234419 0.000000 11 C 4.500650 3.660104 4.164096 3.508468 3.056071 12 H 5.175527 3.706620 4.800468 3.897607 3.089808 13 H 4.875272 3.281003 3.559406 3.997219 3.217498 14 C 3.659814 4.500990 4.526408 3.056533 3.507850 15 H 3.280124 4.876049 4.317294 3.217556 3.996818 16 H 3.706941 5.175470 5.387993 3.090443 3.896736 11 12 13 14 15 11 C 0.000000 12 H 1.081484 0.000000 13 H 1.082498 1.805555 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523730 3.100300 1.081483 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082416 2.2479958 1.6573016 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 134.5851885172 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720829926155E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.81D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-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 0.000337283 0.000015721 0.000078800 2 6 0.000161167 -0.000018112 -0.000077075 3 6 0.000160573 0.000019092 -0.000077554 4 6 0.000337970 -0.000014568 0.000079559 5 1 0.000035895 -0.000003128 0.000028450 6 1 0.000014041 -0.000001309 -0.000004081 7 1 0.000014064 0.000001404 -0.000004007 8 1 0.000035947 0.000003392 0.000028923 9 1 0.000007224 0.000002895 -0.000028725 10 1 0.000007192 -0.000002953 -0.000029207 11 6 -0.000474584 -0.000173048 0.000003106 12 1 0.000036032 0.000116267 -0.000255141 13 1 -0.000117271 0.000114384 0.000254467 14 6 -0.000475335 0.000170965 0.000003282 15 1 -0.000116751 -0.000115133 0.000254407 16 1 0.000036553 -0.000115870 -0.000255204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475335 RMS 0.000155807 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248322003 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62125 # 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 1.421738 0.737088 -0.241118 2 6 0 0.799715 1.506997 0.655500 3 6 0 0.806002 -1.503646 0.655496 4 6 0 1.425058 -0.731142 -0.240944 5 1 0 1.989446 1.189023 -1.060380 6 1 0 0.822360 2.586279 0.622938 7 1 0 0.833532 -2.582822 0.623192 8 1 0 1.995258 -1.180697 -1.059787 9 1 0 0.221633 1.117640 1.482080 10 1 0 0.225681 -1.116710 1.481647 11 6 0 -2.123995 -0.668181 -0.430342 12 1 0 -2.670067 -1.267854 0.285287 13 1 0 -1.567632 -1.261173 -1.145255 14 6 0 -2.127034 0.659304 -0.429814 15 1 0 -1.573395 1.255405 -1.144255 16 1 0 -2.675845 1.255900 0.286291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 2.490770 3.010649 0.000000 4 C 1.468234 2.490770 1.335514 0.000000 5 H 1.094408 2.112064 3.405177 2.162647 0.000000 6 H 2.127288 1.080010 4.090087 3.480635 2.479511 7 H 3.480635 4.090086 1.080010 2.127287 4.289215 8 H 2.162647 3.405177 2.112066 1.094409 2.369727 9 H 2.134124 1.081209 2.809958 2.799114 3.097477 10 H 2.799114 2.809959 1.081211 2.134125 3.858649 11 C 3.818745 3.802438 3.234490 3.554661 4.557033 12 H 4.586912 4.458278 3.503670 4.163535 5.436738 13 H 3.707674 4.063227 2.989253 3.170947 4.320123 14 C 3.554637 3.234556 3.802492 3.819210 4.198050 15 H 3.170983 2.988991 4.063618 3.708511 3.564446 16 H 4.163834 3.504123 4.458100 4.587343 4.856226 6 7 8 9 10 6 H 0.000000 7 H 5.169112 0.000000 8 H 4.289214 2.479512 0.000000 9 H 1.804411 3.847794 3.858651 0.000000 10 H 3.847796 1.804414 3.097480 2.234353 0.000000 11 C 4.514633 3.677329 4.198466 3.514041 3.062329 12 H 5.212043 3.757462 4.856138 3.935076 3.136794 13 H 4.862247 3.261862 3.564824 3.970278 3.183937 14 C 3.677016 4.514992 4.558044 3.062948 3.513286 15 H 3.260956 4.863039 4.321691 3.184139 3.969756 16 H 3.757748 5.212006 5.437659 3.137579 3.934083 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082718 1.806061 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124385 3.100502 2.516584 1.082718 0.000000 16 H 2.126073 2.523761 3.100502 1.081631 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178681 2.2184629 1.6396267 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 134.4139178755 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015181018E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-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 0.000312107 0.000020042 0.000078940 2 6 0.000133729 -0.000022904 -0.000093479 3 6 0.000133052 0.000023894 -0.000094126 4 6 0.000312971 -0.000019155 0.000079963 5 1 0.000032315 -0.000003899 0.000031719 6 1 0.000011373 -0.000001584 -0.000005224 7 1 0.000011399 0.000001682 -0.000005125 8 1 0.000032321 0.000004211 0.000032392 9 1 0.000006383 0.000003510 -0.000033296 10 1 0.000006413 -0.000003622 -0.000033979 11 6 -0.000423540 -0.000220243 0.000019759 12 1 0.000089446 0.000148900 -0.000310159 13 1 -0.000162125 0.000146050 0.000311487 14 6 -0.000424494 0.000218382 0.000019962 15 1 -0.000161462 -0.000147059 0.000311407 16 1 0.000090112 -0.000148205 -0.000310243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424494 RMS 0.000162563 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333144380 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88241 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433890 0.737117 -0.238763 2 6 0 0.804061 1.506982 0.652412 3 6 0 0.810317 -1.503610 0.652387 4 6 0 1.437252 -0.731119 -0.238557 5 1 0 2.008956 1.189062 -1.052893 6 1 0 0.827243 2.586278 0.620306 7 1 0 0.838448 -2.582798 0.620590 8 1 0 2.014938 -1.180654 -1.052167 9 1 0 0.218563 1.117623 1.473810 10 1 0 0.222450 -1.116705 1.473255 11 6 0 -2.139652 -0.668208 -0.429477 12 1 0 -2.717849 -1.267975 0.260580 13 1 0 -1.551288 -1.260991 -1.118812 14 6 0 -2.142690 0.659262 -0.428947 15 1 0 -1.557047 1.255282 -1.117808 16 1 0 -2.723624 1.255825 0.261589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 2.490753 3.010598 0.000000 4 C 1.468240 2.490753 1.335504 0.000000 5 H 1.094423 2.112086 3.405172 2.162656 0.000000 6 H 2.127303 1.080023 4.090049 3.480643 2.479566 7 H 3.480643 4.090048 1.080023 2.127303 4.289238 8 H 2.162657 3.405172 2.112088 1.094424 2.369724 9 H 2.134177 1.081251 2.809942 2.799152 3.097553 10 H 2.799152 2.809944 1.081253 2.134179 3.858703 11 C 3.844674 3.816723 3.251253 3.582549 4.587924 12 H 4.637529 4.500863 3.557667 4.219268 5.486796 13 H 3.698406 4.043090 2.961957 3.160219 4.322319 14 C 3.582479 3.251354 3.816746 3.845178 4.231567 15 H 3.160208 2.961732 4.043450 3.699283 3.567208 16 H 4.219518 3.558143 4.500660 4.637993 4.912192 6 7 8 9 10 6 H 0.000000 7 H 5.169089 0.000000 8 H 4.289238 2.479567 0.000000 9 H 1.804414 3.847774 3.858705 0.000000 10 H 3.847776 1.804418 3.097557 2.234331 0.000000 11 C 4.527272 3.692883 4.232134 3.517510 3.066116 12 H 5.249034 3.808624 4.912250 3.973100 3.184152 13 H 4.845970 3.237828 3.567753 3.938511 3.144166 14 C 3.692537 4.527656 4.589070 3.066936 3.516577 15 H 3.236886 4.846781 4.324022 3.144555 3.937834 16 H 3.808863 5.249026 5.487836 3.185128 3.971949 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806554 0.000000 14 C 1.327473 2.126147 2.124392 0.000000 15 H 2.124392 3.100684 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286851 2.1913796 1.6230524 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 134.2618747310 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719230652187E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-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 0.000291360 0.000023215 0.000078774 2 6 0.000115031 -0.000026410 -0.000104613 3 6 0.000114257 0.000027465 -0.000105457 4 6 0.000292418 -0.000022595 0.000080105 5 1 0.000029195 -0.000004435 0.000033889 6 1 0.000009504 -0.000001764 -0.000006019 7 1 0.000009538 0.000001868 -0.000005889 8 1 0.000029158 0.000004803 0.000034793 9 1 0.000006166 0.000003905 -0.000036188 10 1 0.000006254 -0.000004072 -0.000037100 11 6 -0.000385344 -0.000262116 0.000031576 12 1 0.000143937 0.000177956 -0.000354321 13 1 -0.000210263 0.000174026 0.000356571 14 6 -0.000386464 0.000260421 0.000031814 15 1 -0.000209477 -0.000175305 0.000356484 16 1 0.000144729 -0.000176963 -0.000354419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386464 RMS 0.000172997 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 = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420162716 at pt 88 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 1.433525 0.737117 -0.238888 2 6 0 0.804010 1.506979 0.652464 3 6 0 0.810268 -1.503608 0.652439 4 6 0 1.436886 -0.731120 -0.238682 5 1 0 2.008285 1.189063 -1.053184 6 1 0 0.827166 2.586277 0.620347 7 1 0 0.838370 -2.582797 0.620631 8 1 0 2.014262 -1.180657 -1.052460 9 1 0 0.218843 1.117622 1.474051 10 1 0 0.222735 -1.116702 1.473497 11 6 0 -2.139262 -0.668208 -0.429413 12 1 0 -2.718421 -1.267967 0.258632 13 1 0 -1.549937 -1.260968 -1.116750 14 6 0 -2.142300 0.659264 -0.428883 15 1 0 -1.555696 1.255263 -1.115746 16 1 0 -2.724196 1.255816 0.259641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 2.490735 3.010594 0.000000 4 C 1.468241 2.490735 1.335472 0.000000 5 H 1.094387 2.112009 3.405125 2.162641 0.000000 6 H 2.127286 1.080024 4.090046 3.480634 2.479506 7 H 3.480634 4.090045 1.080024 2.127286 4.289206 8 H 2.162640 3.405124 2.112009 1.094387 2.369728 9 H 2.134102 1.081214 2.809924 2.799094 3.097437 10 H 2.799092 2.809925 1.081215 2.134102 3.858608 11 C 3.843962 3.816379 3.250850 3.581783 4.587014 12 H 4.637515 4.501439 3.558407 4.219254 5.486311 13 H 3.696489 4.041376 2.959641 3.157982 4.320607 14 C 3.581715 3.250950 3.816402 3.844465 4.230578 15 H 3.157973 2.959415 4.041736 3.697364 3.565145 16 H 4.219505 3.558881 4.501238 4.637978 4.911654 6 7 8 9 10 6 H 0.000000 7 H 5.169086 0.000000 8 H 4.289204 2.479506 0.000000 9 H 1.804388 3.847758 3.858610 0.000000 10 H 3.847760 1.804390 3.097438 2.234327 0.000000 11 C 4.526959 3.692498 4.231141 3.517531 3.066146 12 H 5.249497 3.809276 4.911708 3.974393 3.185778 13 H 4.844524 3.235697 3.565684 3.936816 3.142063 14 C 3.692152 4.527342 4.588155 3.066960 3.516603 15 H 3.234756 4.845334 4.322304 3.142448 3.936142 16 H 3.809516 5.249489 5.487349 3.186749 3.973247 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288911 2.1921562 1.6234478 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 134.2731812558 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000013 0.000000 0.000005 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719215805101E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 0.000305887 0.000000783 0.000059055 2 6 0.000104347 -0.000000291 -0.000083430 3 6 0.000103499 0.000000774 -0.000084015 4 6 0.000307106 0.000000531 0.000060033 5 1 0.000041538 0.000000069 0.000016213 6 1 0.000009858 0.000000010 -0.000006071 7 1 0.000009940 0.000000035 -0.000005997 8 1 0.000041946 0.000000109 0.000016538 9 1 -0.000007134 0.000000008 -0.000018311 10 1 -0.000007520 -0.000000034 -0.000018609 11 6 -0.000389113 -0.000001172 0.000027676 12 1 -0.000103251 0.000000149 -0.000059058 13 1 0.000037595 0.000000836 0.000063630 14 6 -0.000389066 -0.000000533 0.000027749 15 1 0.000037608 -0.000000704 0.000063642 16 1 -0.000103241 -0.000000569 -0.000059045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389113 RMS 0.000109850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625581 Magnitude of analytic gradient = 0.0007610608 Magnitude of difference = 0.0000048465 Angle between gradients (degrees)= 0.3467 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.692988583 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14361 # 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 1.445779 0.737146 -0.236451 2 6 0 0.807910 1.506976 0.649003 3 6 0 0.814129 -1.503587 0.648952 4 6 0 1.449196 -0.731096 -0.236201 5 1 0 2.028360 1.189100 -1.045235 6 1 0 0.831590 2.586289 0.617319 7 1 0 0.842840 -2.582788 0.617643 8 1 0 2.034562 -1.180608 -1.044337 9 1 0 0.214887 1.117628 1.465046 10 1 0 0.218568 -1.116723 1.464333 11 6 0 -2.154569 -0.668233 -0.428252 12 1 0 -2.765366 -1.268102 0.233158 13 1 0 -1.533740 -1.260793 -1.088983 14 6 0 -2.157604 0.659222 -0.427718 15 1 0 -1.539493 1.255145 -1.087971 16 1 0 -2.771136 1.255758 0.234174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335494 0.000000 3 C 2.490743 3.010569 0.000000 4 C 1.468246 2.490743 1.335495 0.000000 5 H 1.094438 2.112105 3.405171 2.162665 0.000000 6 H 2.127318 1.080037 4.090035 3.480657 2.479613 7 H 3.480657 4.090033 1.080037 2.127318 4.289261 8 H 2.162666 3.405170 2.112108 1.094440 2.369716 9 H 2.134234 1.081293 2.809959 2.799204 3.097629 10 H 2.799204 2.809962 1.081296 2.134237 3.858769 11 C 3.869675 3.829920 3.266703 3.609426 4.618143 12 H 4.687781 4.543378 3.611249 4.274483 5.536419 13 H 3.687289 4.020505 2.931187 3.147336 4.323476 14 C 3.609297 3.266846 3.829903 3.870229 4.264316 15 H 3.147262 2.931006 4.020825 3.688215 3.568720 16 H 4.274671 3.611753 4.543143 4.688288 4.967543 6 7 8 9 10 6 H 0.000000 7 H 5.169089 0.000000 8 H 4.289260 2.479614 0.000000 9 H 1.804419 3.847791 3.858771 0.000000 10 H 3.847795 1.804423 3.097634 2.234355 0.000000 11 C 4.538973 3.707273 4.265080 3.519688 3.068354 12 H 5.286019 3.859453 4.967792 4.011379 3.231496 13 H 4.827658 3.210666 3.569482 3.903543 3.100123 14 C 3.706881 4.539391 4.619464 3.069431 3.518527 15 H 3.209671 4.828494 4.325351 3.100751 3.902665 16 H 3.859630 5.286048 5.537617 3.232717 4.010023 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403836 2.1661410 1.6073258 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 134.1246829989 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718467474001E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-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 0.000273626 0.000025225 0.000077998 2 6 0.000103974 -0.000028575 -0.000110084 3 6 0.000103092 0.000029767 -0.000111167 4 6 0.000274909 -0.000024902 0.000079715 5 1 0.000026414 -0.000004730 0.000034855 6 1 0.000008333 -0.000001859 -0.000006462 7 1 0.000008376 0.000001976 -0.000006291 8 1 0.000026319 0.000005172 0.000036045 9 1 0.000006484 0.000004082 -0.000037336 10 1 0.000006648 -0.000004315 -0.000038528 11 6 -0.000357795 -0.000286141 0.000038391 12 1 0.000186054 0.000194780 -0.000372648 13 1 -0.000247607 0.000189765 0.000374826 14 6 -0.000358971 0.000284567 0.000038663 15 1 -0.000246762 -0.000191260 0.000374760 16 1 0.000186908 -0.000193552 -0.000372737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374826 RMS 0.000179125 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462205255 at pt 93 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 1.445339 0.737146 -0.236610 2 6 0 0.807865 1.506973 0.649079 3 6 0 0.814085 -1.503584 0.649028 4 6 0 1.448754 -0.731098 -0.236360 5 1 0 2.027543 1.189101 -1.045611 6 1 0 0.831516 2.586287 0.617380 7 1 0 0.842764 -2.582787 0.617704 8 1 0 2.033737 -1.180613 -1.044717 9 1 0 0.215247 1.117627 1.465366 10 1 0 0.218936 -1.116720 1.464656 11 6 0 -2.154115 -0.668233 -0.428179 12 1 0 -2.765859 -1.268090 0.230983 13 1 0 -1.532348 -1.260768 -1.086687 14 6 0 -2.157150 0.659224 -0.427645 15 1 0 -1.538100 1.255124 -1.085675 16 1 0 -2.771628 1.255747 0.231999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 2.490724 3.010564 0.000000 4 C 1.468248 2.490724 1.335460 0.000000 5 H 1.094399 2.112021 3.405119 2.162649 0.000000 6 H 2.127299 1.080038 4.090031 3.480647 2.479547 7 H 3.480647 4.090030 1.080038 2.127299 4.289226 8 H 2.162648 3.405118 2.112022 1.094399 2.369722 9 H 2.134154 1.081254 2.809940 2.799142 3.097504 10 H 2.799141 2.809942 1.081256 2.134154 3.858667 11 C 3.868832 3.829534 3.266252 3.608520 4.617053 12 H 4.687622 4.543928 3.611955 4.274311 5.535719 13 H 3.685228 4.018690 2.928722 3.144928 4.321616 14 C 3.608392 3.266393 3.829517 3.869384 4.263134 15 H 3.144857 2.928540 4.019010 3.686152 3.566480 16 H 4.274501 3.612456 4.543695 4.688128 4.966767 6 7 8 9 10 6 H 0.000000 7 H 5.169086 0.000000 8 H 4.289223 2.479547 0.000000 9 H 1.804392 3.847775 3.858669 0.000000 10 H 3.847778 1.804394 3.097505 2.234351 0.000000 11 C 4.538622 3.706841 4.263889 3.519756 3.068442 12 H 5.286457 3.860069 4.967009 4.012772 3.233243 13 H 4.826129 3.208401 3.567232 3.901771 3.097917 14 C 3.706450 4.539039 4.618366 3.069510 3.518603 15 H 3.207409 4.826963 4.323483 3.098538 3.900898 16 H 3.860247 5.286486 5.536911 3.234454 4.011423 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099611 2.515898 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405656 2.1670222 1.6077853 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 134.1372722802 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718449980727E-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 0.000289969 0.000000791 0.000056469 2 6 0.000091907 -0.000000079 -0.000086525 3 6 0.000090893 0.000000510 -0.000087252 4 6 0.000291496 0.000000454 0.000057710 5 1 0.000039789 0.000000056 0.000015950 6 1 0.000008680 0.000000029 -0.000006445 7 1 0.000008786 0.000000012 -0.000006350 8 1 0.000040296 0.000000115 0.000016360 9 1 -0.000007654 0.000000060 -0.000018435 10 1 -0.000008128 -0.000000089 -0.000018810 11 6 -0.000361943 -0.000001311 0.000033224 12 1 -0.000098781 0.000000303 -0.000063329 13 1 0.000037649 0.000000990 0.000068691 14 6 -0.000361862 -0.000000278 0.000033341 15 1 0.000037668 -0.000000862 0.000068711 16 1 -0.000098764 -0.000000699 -0.000063310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361943 RMS 0.000103696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206341 Magnitude of analytic gradient = 0.0007184250 Magnitude of difference = 0.0000063874 Angle between gradients (degrees)= 0.4772 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765763157 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40484 # 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 1.457439 0.737175 -0.234170 2 6 0 0.811539 1.506979 0.645450 3 6 0 0.817711 -1.503573 0.645366 4 6 0 1.460928 -0.731075 -0.233862 5 1 0 2.047470 1.189136 -1.037550 6 1 0 0.835664 2.586309 0.614141 7 1 0 0.846973 -2.582788 0.614519 8 1 0 2.053954 -1.180563 -1.036426 9 1 0 0.211107 1.117656 1.456123 10 1 0 0.214526 -1.116765 1.455204 11 6 0 -2.169057 -0.668258 -0.426854 12 1 0 -2.811993 -1.268227 0.203365 13 1 0 -1.516249 -1.260586 -1.056504 14 6 0 -2.172087 0.659183 -0.426314 15 1 0 -1.521991 1.254998 -1.055479 16 1 0 -2.817754 1.255696 0.204394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335484 0.000000 3 C 2.490740 3.010558 0.000000 4 C 1.468254 2.490740 1.335485 0.000000 5 H 1.094451 2.112117 3.405171 2.162674 0.000000 6 H 2.127330 1.080053 4.090040 3.480675 2.479647 7 H 3.480675 4.090038 1.080053 2.127330 4.289281 8 H 2.162675 3.405171 2.112121 1.094454 2.369708 9 H 2.134292 1.081333 2.810006 2.799269 3.097699 10 H 2.799270 2.810010 1.081337 2.134295 3.858845 11 C 3.894078 3.842583 3.281492 3.635654 4.647791 12 H 4.737206 4.585541 3.664083 4.328689 5.585059 13 H 3.675610 3.996832 2.898754 3.133801 4.324534 14 C 3.635446 3.281685 3.842513 3.894696 4.296408 15 H 3.133639 2.898623 3.997098 3.676595 3.570114 16 H 4.328796 3.664619 4.585262 4.737768 5.021678 6 7 8 9 10 6 H 0.000000 7 H 5.169109 0.000000 8 H 4.289280 2.479649 0.000000 9 H 1.804424 3.847845 3.858846 0.000000 10 H 3.847850 1.804430 3.097707 2.234423 0.000000 11 C 4.550189 3.721065 4.297424 3.521402 3.069979 12 H 5.322742 3.909623 5.022171 4.049812 3.278698 13 H 4.808446 3.182037 3.571156 3.866923 3.053678 14 C 3.720608 4.550653 4.649336 3.071381 3.519947 15 H 3.180968 4.809313 4.326627 3.054609 3.865783 16 H 3.909716 5.322818 5.586459 3.280226 4.048187 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083268 0.000000 16 H 2.126236 2.523929 3.100879 1.081899 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526307 2.1420808 1.5921517 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 133.9968118791 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717727843571E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-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 0.000258095 0.000025451 0.000075802 2 6 0.000099240 -0.000028705 -0.000109052 3 6 0.000098237 0.000030087 -0.000110404 4 6 0.000259647 -0.000025445 0.000077982 5 1 0.000024156 -0.000004680 0.000034143 6 1 0.000007770 -0.000001814 -0.000006524 7 1 0.000007825 0.000001948 -0.000006305 8 1 0.000024005 0.000005208 0.000035662 9 1 0.000006984 0.000003966 -0.000036277 10 1 0.000007226 -0.000004269 -0.000037783 11 6 -0.000338878 -0.000303931 0.000040150 12 1 0.000226267 0.000207513 -0.000379735 13 1 -0.000284278 0.000201229 0.000380830 14 6 -0.000340029 0.000302442 0.000040479 15 1 -0.000283415 -0.000202961 0.000380820 16 1 0.000227149 -0.000206041 -0.000379789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380830 RMS 0.000184073 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511747792 at pt 91 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 1.456940 0.737175 -0.234355 2 6 0 0.811496 1.506977 0.645549 3 6 0 0.817671 -1.503571 0.645466 4 6 0 1.460425 -0.731077 -0.234049 5 1 0 2.046538 1.189137 -1.038000 6 1 0 0.835591 2.586308 0.614221 7 1 0 0.846897 -2.582788 0.614598 8 1 0 2.053008 -1.180567 -1.036883 9 1 0 0.211530 1.117656 1.456516 10 1 0 0.214961 -1.116763 1.455603 11 6 0 -2.168549 -0.668258 -0.426778 12 1 0 -2.812407 -1.268213 0.200968 13 1 0 -1.514836 -1.260562 -1.053990 14 6 0 -2.171580 0.659185 -0.426238 15 1 0 -1.520577 1.254977 -1.052965 16 1 0 -2.818168 1.255683 0.201997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 2.490721 3.010554 0.000000 4 C 1.468256 2.490720 1.335449 0.000000 5 H 1.094413 2.112034 3.405120 2.162657 0.000000 6 H 2.127311 1.080054 4.090037 3.480664 2.479580 7 H 3.480664 4.090035 1.080054 2.127310 4.289246 8 H 2.162656 3.405118 2.112034 1.094413 2.369713 9 H 2.134211 1.081295 2.809989 2.799207 3.097575 10 H 2.799206 2.809991 1.081297 2.134211 3.858743 11 C 3.893127 3.842161 3.281001 3.634632 4.646554 12 H 4.736920 4.586067 3.664756 4.328377 5.584170 13 H 3.673446 3.994938 2.896169 3.131268 4.322576 14 C 3.634427 3.281192 3.842093 3.893742 4.295069 15 H 3.131110 2.896035 3.995205 3.674427 3.567754 16 H 4.328487 3.665289 4.585790 4.737479 5.020695 6 7 8 9 10 6 H 0.000000 7 H 5.169108 0.000000 8 H 4.289242 2.479580 0.000000 9 H 1.804398 3.847830 3.858745 0.000000 10 H 3.847835 1.804401 3.097576 2.234421 0.000000 11 C 4.549806 3.720593 4.296072 3.521514 3.070120 12 H 5.323157 3.910205 5.021178 4.051292 3.280549 13 H 4.806854 3.179662 3.568782 3.865087 3.051382 14 C 3.720139 4.550267 4.648088 3.071509 3.520070 15 H 3.178597 4.807717 4.324656 3.052301 3.863956 16 H 3.910299 5.323232 5.585562 3.282063 4.049679 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123868 0.000000 15 H 2.123867 3.099623 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099624 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527847 2.1430416 1.5926614 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 134.0103719758 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708282499E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 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 0.000275072 0.000000800 0.000054063 2 6 0.000087017 0.000000109 -0.000084581 3 6 0.000085808 0.000000307 -0.000085465 4 6 0.000276967 0.000000377 0.000055628 5 1 0.000037621 0.000000045 0.000015320 6 1 0.000008111 0.000000046 -0.000006424 7 1 0.000008247 -0.000000007 -0.000006302 8 1 0.000038247 0.000000117 0.000015836 9 1 -0.000007041 0.000000112 -0.000017753 10 1 -0.000007621 -0.000000138 -0.000018221 11 6 -0.000343269 -0.000001505 0.000033559 12 1 -0.000092357 0.000000495 -0.000065787 13 1 0.000034308 0.000001132 0.000071037 14 6 -0.000343122 -0.000000006 0.000033769 15 1 0.000034340 -0.000001023 0.000071074 16 1 -0.000092329 -0.000000861 -0.000065753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343269 RMS 0.000098755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006870896 Magnitude of analytic gradient = 0.0006841919 Magnitude of difference = 0.0000079452 Angle between gradients (degrees)= 0.6182 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822083371 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66605 # 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 1.468979 0.737204 -0.231897 2 6 0 0.815263 1.506990 0.641931 3 6 0 0.821378 -1.503566 0.641805 4 6 0 1.472560 -0.731055 -0.231512 5 1 0 2.066198 1.189171 -1.029962 6 1 0 0.839768 2.586338 0.610934 7 1 0 0.851157 -2.582797 0.611383 8 1 0 2.073045 -1.180519 -1.028544 9 1 0 0.207737 1.117706 1.447368 10 1 0 0.210821 -1.116826 1.446183 11 6 0 -2.183532 -0.668283 -0.425484 12 1 0 -2.857142 -1.268346 0.171768 13 1 0 -1.500245 -1.260387 -1.022352 14 6 0 -2.186554 0.659144 -0.424931 15 1 0 -1.505968 1.254850 -1.021302 16 1 0 -2.862886 1.255636 0.172820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 2.490742 3.010563 0.000000 4 C 1.468264 2.490741 1.335475 0.000000 5 H 1.094464 2.112125 3.405174 2.162683 0.000000 6 H 2.127338 1.080070 4.090062 3.480695 2.479666 7 H 3.480695 4.090059 1.080070 2.127337 4.289299 8 H 2.162684 3.405173 2.112130 1.094467 2.369700 9 H 2.134349 1.081369 2.810081 2.799346 3.097765 10 H 2.799347 2.810086 1.081375 2.134354 3.858930 11 C 3.918381 3.855381 3.296405 3.661772 4.677150 12 H 4.785447 4.627105 3.715881 4.381511 5.632301 13 H 3.664899 3.973638 2.866790 3.121409 4.326651 14 C 3.661458 3.296656 3.855242 3.919079 4.328150 15 H 3.121126 2.866711 3.973829 3.665953 3.572780 16 H 4.381509 3.716453 4.626763 4.786075 5.074147 6 7 8 9 10 6 H 0.000000 7 H 5.169147 0.000000 8 H 4.289297 2.479669 0.000000 9 H 1.804429 3.847932 3.858931 0.000000 10 H 3.847939 1.804436 3.097774 2.234535 0.000000 11 C 4.561475 3.734942 4.329494 3.523564 3.072012 12 H 5.358973 3.958853 5.074959 4.088262 3.325581 13 H 4.789632 3.153879 3.574189 3.830411 3.006996 14 C 3.734396 4.561997 4.678984 3.073827 3.521725 15 H 3.152702 4.790535 4.329019 3.008309 3.828928 16 H 3.958832 5.359106 5.633963 3.327495 4.086282 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083384 1.807527 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083384 0.000000 16 H 2.126253 2.523988 3.100902 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650569 2.1184053 1.5771582 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 133.8716797430 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717017950175E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-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 0.000243176 0.000024341 0.000072246 2 6 0.000099658 -0.000027352 -0.000101977 3 6 0.000098522 0.000028989 -0.000103635 4 6 0.000245053 -0.000024694 0.000074991 5 1 0.000022109 -0.000004373 0.000032044 6 1 0.000007690 -0.000001689 -0.000006217 7 1 0.000007761 0.000001845 -0.000005938 8 1 0.000021893 0.000005005 0.000033953 9 1 0.000007731 0.000003634 -0.000033452 10 1 0.000008062 -0.000004015 -0.000035325 11 6 -0.000326042 -0.000306308 0.000036965 12 1 0.000252457 0.000209716 -0.000366409 13 1 -0.000307572 0.000202238 0.000365828 14 6 -0.000327008 0.000304877 0.000037377 15 1 -0.000306777 -0.000204184 0.000365928 16 1 0.000253286 -0.000208029 -0.000366378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366409 RMS 0.000182857 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553022682 at pt 93 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 1.468443 0.737204 -0.232104 2 6 0 0.815219 1.506989 0.642041 3 6 0 0.821336 -1.503565 0.641916 4 6 0 1.472020 -0.731057 -0.231722 5 1 0 2.065198 1.189171 -1.030466 6 1 0 0.839691 2.586338 0.611022 7 1 0 0.851076 -2.582797 0.611469 8 1 0 2.072027 -1.180523 -1.029057 9 1 0 0.208191 1.117707 1.447808 10 1 0 0.211292 -1.116826 1.446632 11 6 0 -2.182987 -0.668282 -0.425399 12 1 0 -2.857502 -1.268331 0.169200 13 1 0 -1.498817 -1.260366 -1.019660 14 6 0 -2.186009 0.659146 -0.424846 15 1 0 -1.504540 1.254831 -1.018610 16 1 0 -2.863246 1.255623 0.170252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 2.490723 3.010560 0.000000 4 C 1.468265 2.490723 1.335440 0.000000 5 H 1.094428 2.112045 3.405126 2.162667 0.000000 6 H 2.127319 1.080071 4.090061 3.480684 2.479601 7 H 3.480685 4.090058 1.080071 2.127318 4.289264 8 H 2.162666 3.405123 2.112045 1.094428 2.369705 9 H 2.134273 1.081334 2.810067 2.799288 3.097648 10 H 2.799287 2.810071 1.081337 2.134273 3.858834 11 C 3.917359 3.854928 3.295879 3.660673 4.675823 12 H 4.785083 4.627619 3.716537 4.381114 5.631296 13 H 3.662672 3.971683 2.864105 3.118796 4.324645 14 C 3.660364 3.296127 3.854793 3.918053 4.326715 15 H 3.118519 2.864022 3.971876 3.663721 3.570361 16 H 4.381117 3.717106 4.627282 4.785709 5.073037 6 7 8 9 10 6 H 0.000000 7 H 5.169148 0.000000 8 H 4.289260 2.479601 0.000000 9 H 1.804405 3.847921 3.858835 0.000000 10 H 3.847928 1.804409 3.097649 2.234535 0.000000 11 C 4.561064 3.734435 4.328041 3.523690 3.072176 12 H 5.359377 3.959416 5.073834 4.089803 3.327505 13 H 4.787993 3.151414 3.571749 3.828512 3.004609 14 C 3.733893 4.561582 4.677641 3.073972 3.521869 15 H 3.150242 4.788891 4.326996 3.005905 3.827042 16 H 3.959398 5.359509 5.632945 3.329399 4.087841 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123807 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651875 2.1194138 1.5776994 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 133.8857102191 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998230821E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 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 0.000259871 0.000000793 0.000051426 2 6 0.000088200 0.000000257 -0.000077725 3 6 0.000086756 0.000000177 -0.000078782 4 6 0.000262215 0.000000314 0.000053396 5 1 0.000034943 0.000000037 0.000014267 6 1 0.000008028 0.000000058 -0.000006018 7 1 0.000008200 -0.000000018 -0.000005859 8 1 0.000035714 0.000000113 0.000014913 9 1 -0.000005449 0.000000155 -0.000016265 10 1 -0.000006156 -0.000000172 -0.000016843 11 6 -0.000330405 -0.000001732 0.000029144 12 1 -0.000084104 0.000000701 -0.000065685 13 1 0.000028169 0.000001239 0.000070034 14 6 -0.000330147 0.000000268 0.000029522 15 1 0.000028222 -0.000001159 0.000070100 16 1 -0.000084058 -0.000001029 -0.000065625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330405 RMS 0.000094333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568890 Magnitude of analytic gradient = 0.0006535613 Magnitude of difference = 0.0000090734 Angle between gradients (degrees)= 0.7381 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856017364 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92719 # 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 1.480484 0.737234 -0.229628 2 6 0 0.819377 1.507008 0.638614 3 6 0 0.825418 -1.503564 0.638434 4 6 0 1.484186 -0.731036 -0.229142 5 1 0 2.084432 1.189205 -1.022627 6 1 0 0.844180 2.586374 0.607852 7 1 0 0.855675 -2.582810 0.608400 8 1 0 2.091755 -1.180477 -1.020817 9 1 0 0.205264 1.117777 1.439108 10 1 0 0.207913 -1.116903 1.437574 11 6 0 -2.198370 -0.668309 -0.424317 12 1 0 -2.900471 -1.268455 0.139030 13 1 0 -1.486820 -1.260209 -0.987545 14 6 0 -2.201376 0.659104 -0.423741 15 1 0 -1.492509 1.254709 -0.986448 16 1 0 -2.906185 1.255574 0.140126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335462 0.000000 3 C 2.490747 3.010578 0.000000 4 C 1.468275 2.490746 1.335464 0.000000 5 H 1.094476 2.112128 3.405179 2.162693 0.000000 6 H 2.127340 1.080088 4.090095 3.480715 2.479671 7 H 3.480714 4.090091 1.080088 2.127339 4.289312 8 H 2.162695 3.405178 2.112134 1.094480 2.369695 9 H 2.134404 1.081400 2.810177 2.799430 3.097824 10 H 2.799433 2.810184 1.081408 2.134411 3.859021 11 C 3.943022 3.868930 3.312157 3.688258 4.706456 12 H 4.832335 4.667981 3.766554 4.432786 5.677922 13 H 3.656380 3.952269 2.837160 3.111604 4.330671 14 C 3.687801 3.312474 3.868699 3.943821 4.359796 15 H 3.111149 2.837128 3.952354 3.657515 3.577724 16 H 4.432635 3.767163 4.667549 4.833046 5.124710 6 7 8 9 10 6 H 0.000000 7 H 5.169197 0.000000 8 H 4.289309 2.479673 0.000000 9 H 1.804433 3.848045 3.859022 0.000000 10 H 3.848055 1.804442 3.097836 2.234681 0.000000 11 C 4.573340 3.749535 4.361571 3.527026 3.075398 12 H 5.394618 4.007053 5.125944 4.126729 3.372126 13 H 4.772322 3.127875 3.579618 3.795604 2.962071 14 C 3.748861 4.573936 4.708666 3.077743 3.524680 15 H 3.126538 4.773266 4.333390 2.963867 3.793661 16 H 4.006873 5.394818 5.679924 3.374530 4.124272 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126248 2.124201 0.000000 15 H 2.124201 3.100873 2.514925 1.083456 0.000000 16 H 2.126246 2.524036 3.100871 1.081886 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772765 2.0944451 1.5620341 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 133.7431116275 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716347724492E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0034 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=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-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 0.000227876 0.000021913 0.000066992 2 6 0.000103217 -0.000024572 -0.000089615 3 6 0.000101921 0.000026529 -0.000091620 4 6 0.000230160 -0.000022675 0.000070433 5 1 0.000020268 -0.000003823 0.000028609 6 1 0.000007931 -0.000001494 -0.000005586 7 1 0.000008023 0.000001674 -0.000005233 8 1 0.000019986 0.000004576 0.000030983 9 1 0.000008461 0.000003109 -0.000029102 10 1 0.000008884 -0.000003578 -0.000031404 11 6 -0.000316280 -0.000295565 0.000029647 12 1 0.000264028 0.000202852 -0.000337378 13 1 -0.000316469 0.000194448 0.000335007 14 6 -0.000316872 0.000294171 0.000030189 15 1 -0.000315843 -0.000196616 0.000335282 16 1 0.000264708 -0.000200950 -0.000337202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337378 RMS 0.000175886 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579984575 at pt 99 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 1.479945 0.737234 -0.229844 2 6 0 0.819324 1.507008 0.638721 3 6 0 0.825370 -1.503563 0.638544 4 6 0 1.483641 -0.731038 -0.229361 5 1 0 2.083436 1.189205 -1.023147 6 1 0 0.844096 2.586375 0.607935 7 1 0 0.855586 -2.582812 0.608480 8 1 0 2.090734 -1.180481 -1.021351 9 1 0 0.205705 1.117780 1.439554 10 1 0 0.208378 -1.116904 1.438034 11 6 0 -2.197814 -0.668308 -0.424220 12 1 0 -2.900790 -1.268440 0.136365 13 1 0 -1.485416 -1.260193 -0.984742 14 6 0 -2.200820 0.659106 -0.423645 15 1 0 -1.491105 1.254695 -0.983644 16 1 0 -2.906505 1.255561 0.137461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 2.490731 3.010578 0.000000 4 C 1.468276 2.490730 1.335432 0.000000 5 H 1.094444 2.112056 3.405136 2.162679 0.000000 6 H 2.127322 1.080090 4.090095 3.480705 2.479611 7 H 3.480705 4.090092 1.080089 2.127322 4.289281 8 H 2.162678 3.405132 2.112056 1.094444 2.369699 9 H 2.134337 1.081370 2.810168 2.799380 3.097720 10 H 2.799380 2.810172 1.081373 2.134338 3.858936 11 C 3.941985 3.868459 3.311610 3.687143 4.705122 12 H 4.831944 4.668482 3.767192 4.432358 5.676882 13 H 3.654169 3.950299 2.834434 3.109004 4.328710 14 C 3.686692 3.311923 3.868231 3.942779 4.358355 15 H 3.108556 2.834398 3.950385 3.655296 3.575358 16 H 4.432214 3.767796 4.668055 4.832651 5.123565 6 7 8 9 10 6 H 0.000000 7 H 5.169199 0.000000 8 H 4.289275 2.479610 0.000000 9 H 1.804413 3.848039 3.858937 0.000000 10 H 3.848048 1.804418 3.097722 2.234686 0.000000 11 C 4.572912 3.749006 4.360107 3.527134 3.075547 12 H 5.395011 4.007596 5.124779 4.128276 3.374053 13 H 4.770674 3.125374 3.577225 3.793660 2.959614 14 C 3.748338 4.573503 4.707311 3.077866 3.524812 15 H 3.124045 4.771611 4.331406 2.961385 3.791734 16 H 4.007420 5.395210 5.678868 3.376430 4.125842 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805612 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123755 3.099652 2.514894 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773968 2.0954537 1.5625783 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 133.7570337291 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716329521344E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 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 0.000243329 0.000000756 0.000048170 2 6 0.000093352 0.000000353 -0.000066786 3 6 0.000091622 0.000000130 -0.000068036 4 6 0.000246231 0.000000271 0.000050648 5 1 0.000031760 0.000000033 0.000012795 6 1 0.000008265 0.000000065 -0.000005282 7 1 0.000008482 -0.000000021 -0.000005076 8 1 0.000032710 0.000000101 0.000013602 9 1 -0.000003158 0.000000180 -0.000014087 10 1 -0.000004022 -0.000000184 -0.000014801 11 6 -0.000320320 -0.000001898 0.000021106 12 1 -0.000074673 0.000000849 -0.000062833 13 1 0.000020414 0.000001259 0.000065721 14 6 -0.000319888 0.000000458 0.000021755 15 1 0.000020496 -0.000001216 0.000065834 16 1 -0.000074599 -0.000001136 -0.000062729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320320 RMS 0.000089949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264572 Magnitude of analytic gradient = 0.0006231880 Magnitude of difference = 0.0000093222 Angle between gradients (degrees)= 0.8006 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872900834 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18826 # OF POINTS ALONG THE PATH = 61 # 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 1.492006 0.737264 -0.227373 2 6 0 0.824114 1.507030 0.635649 3 6 0 0.830060 -1.503560 0.635402 4 6 0 1.495871 -0.731017 -0.226748 5 1 0 2.102053 1.189240 -1.015702 6 1 0 0.849120 2.586414 0.605034 7 1 0 0.860761 -2.582823 0.605720 8 1 0 2.110010 -1.180441 -1.013363 9 1 0 0.204087 1.117863 1.431636 10 1 0 0.206161 -1.116985 1.429637 11 6 0 -2.213859 -0.668338 -0.423504 12 1 0 -2.941762 -1.268551 0.105888 13 1 0 -1.476760 -1.260065 -0.953108 14 6 0 -2.216837 0.659062 -0.422888 15 1 0 -1.482392 1.254584 -0.951927 16 1 0 -2.947424 1.255508 0.107062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 2.490752 3.010596 0.000000 4 C 1.468287 2.490751 1.335451 0.000000 5 H 1.094487 2.112126 3.405185 2.162705 0.000000 6 H 2.127336 1.080107 4.090131 3.480732 2.479660 7 H 3.480731 4.090126 1.080107 2.127335 4.289321 8 H 2.162707 3.405183 2.112133 1.094491 2.369696 9 H 2.134456 1.081425 2.810282 2.799518 3.097875 10 H 2.799522 2.810291 1.081434 2.134464 3.859114 11 C 3.968328 3.883724 3.329313 3.715473 4.735862 12 H 4.877772 4.708113 3.816053 4.482430 5.721780 13 H 3.650971 3.933826 2.811418 3.105483 4.337155 14 C 3.714817 3.329705 3.883361 3.969256 4.391506 15 H 3.104777 2.811422 3.933752 3.652198 3.585607 16 H 4.482072 3.816696 4.707546 4.878584 5.173220 6 7 8 9 10 6 H 0.000000 7 H 5.169249 0.000000 8 H 4.289317 2.479663 0.000000 9 H 1.804434 3.848172 3.859115 0.000000 10 H 3.848185 1.804445 3.097890 2.234849 0.000000 11 C 4.586190 3.765348 4.393863 3.532495 3.080895 12 H 5.429613 4.054174 5.175026 4.165207 3.418290 13 H 4.757407 3.105421 3.588160 3.763880 2.920646 14 C 3.764492 4.586880 4.738570 3.083931 3.529463 15 H 3.103844 4.758395 4.340331 2.923060 3.761302 16 H 4.053768 5.429891 5.724233 3.421325 4.162094 11 12 13 14 15 11 C 0.000000 12 H 1.081830 0.000000 13 H 1.083483 1.807699 0.000000 14 C 1.327404 2.126221 2.124123 0.000000 15 H 2.124124 3.100798 2.514655 1.083484 0.000000 16 H 2.126218 2.524066 3.100794 1.081828 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889262 2.0697248 1.5465633 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 133.6061774811 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000000 0.000295 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715725638544E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 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=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-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 0.000211357 0.000018509 0.000060072 2 6 0.000107482 -0.000020773 -0.000073798 3 6 0.000105962 0.000023125 -0.000076223 4 6 0.000214182 -0.000019746 0.000064397 5 1 0.000018549 -0.000003106 0.000024201 6 1 0.000008276 -0.000001261 -0.000004740 7 1 0.000008398 0.000001468 -0.000004292 8 1 0.000018206 0.000004005 0.000027143 9 1 0.000008981 0.000002470 -0.000023827 10 1 0.000009491 -0.000003039 -0.000026647 11 6 -0.000306188 -0.000273580 0.000019829 12 1 0.000260276 0.000188108 -0.000297332 13 1 -0.000309910 0.000179257 0.000293526 14 6 -0.000306180 0.000272206 0.000020572 15 1 -0.000309572 -0.000181683 0.000294052 16 1 0.000260689 -0.000185961 -0.000296935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309910 RMS 0.000163736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587855183 at pt 109 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 1.491496 0.737264 -0.227585 2 6 0 0.824051 1.507031 0.635742 3 6 0 0.830002 -1.503561 0.635498 4 6 0 1.495352 -0.731019 -0.226966 5 1 0 2.101121 1.189240 -1.016203 6 1 0 0.849029 2.586416 0.605100 7 1 0 0.860662 -2.582825 0.605782 8 1 0 2.109047 -1.180444 -1.013884 9 1 0 0.204482 1.117868 1.432054 10 1 0 0.206585 -1.116988 1.430073 11 6 0 -2.213319 -0.668337 -0.423396 12 1 0 -2.942060 -1.268536 0.103198 13 1 0 -1.475409 -1.260054 -0.950260 14 6 0 -2.216297 0.659064 -0.422779 15 1 0 -1.481041 1.254574 -0.949077 16 1 0 -2.947722 1.255497 0.104372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 2.490739 3.010598 0.000000 4 C 1.468288 2.490738 1.335424 0.000000 5 H 1.094460 2.112065 3.405149 2.162694 0.000000 6 H 2.127320 1.080108 4.090134 3.480724 2.479609 7 H 3.480724 4.090130 1.080108 2.127319 4.289295 8 H 2.162692 3.405143 2.112065 1.094461 2.369699 9 H 2.134401 1.081400 2.810279 2.799477 3.097789 10 H 2.799478 2.810285 1.081405 2.134401 3.859044 11 C 3.967329 3.883248 3.328762 3.714398 4.734596 12 H 4.877403 4.708606 3.816678 4.482026 5.720786 13 H 3.648843 3.931879 2.808708 3.102975 4.335314 14 C 3.713751 3.329149 3.882890 3.968251 4.390141 15 H 3.102279 2.808708 3.931807 3.650060 3.583386 16 H 4.481676 3.817316 4.708046 4.878211 5.172127 6 7 8 9 10 6 H 0.000000 7 H 5.169254 0.000000 8 H 4.289288 2.479608 0.000000 9 H 1.804418 3.848172 3.859043 0.000000 10 H 3.848183 1.804425 3.097791 2.234858 0.000000 11 C 4.585759 3.764815 4.392468 3.532560 3.081001 12 H 5.430001 4.054706 5.173906 4.166714 3.420165 13 H 4.755784 3.102937 3.585904 3.761909 2.918143 14 C 3.763966 4.586443 4.737277 3.084003 3.529558 15 H 3.101370 4.756763 4.338461 2.920524 3.759354 16 H 4.054305 5.430278 5.723217 3.423167 4.163631 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082694 1.805799 0.000000 14 C 1.327404 2.125800 2.123715 0.000000 15 H 2.123713 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890490 2.0706885 1.5470835 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 133.6194583748 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710137288E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 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 0.000224805 0.000000691 0.000044028 2 6 0.000099770 0.000000387 -0.000053411 3 6 0.000097661 0.000000171 -0.000054891 4 6 0.000228426 0.000000249 0.000047166 5 1 0.000028179 0.000000033 0.000010996 6 1 0.000008606 0.000000064 -0.000004340 7 1 0.000008881 -0.000000014 -0.000004071 8 1 0.000029361 0.000000083 0.000012009 9 1 -0.000000564 0.000000185 -0.000011480 10 1 -0.000001634 -0.000000171 -0.000012367 11 6 -0.000309742 -0.000001980 0.000011281 12 1 -0.000064967 0.000000922 -0.000057840 13 1 0.000012500 0.000001199 0.000059038 14 6 -0.000309054 0.000000547 0.000012334 15 1 0.000012624 -0.000001198 0.000059219 16 1 -0.000064851 -0.000001167 -0.000057672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309742 RMS 0.000085243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933643 Magnitude of analytic gradient = 0.0005905784 Magnitude of difference = 0.0000087741 Angle between gradients (degrees)= 0.8053 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868912604 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44927 # OF POINTS ALONG THE PATH = 62 # 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 1.503523 0.737294 -0.225163 2 6 0 0.829610 1.507053 0.633150 3 6 0 0.835426 -1.503551 0.632816 4 6 0 1.507611 -0.730999 -0.224346 5 1 0 2.118884 1.189275 -1.009362 6 1 0 0.854709 2.586454 0.602581 7 1 0 0.866551 -2.582829 0.603466 8 1 0 2.127711 -1.180411 -1.006293 9 1 0 0.204483 1.117958 1.425199 10 1 0 0.205770 -1.117063 1.422564 11 6 0 -2.230121 -0.668370 -0.423141 12 1 0 -2.980992 -1.268633 0.072917 13 1 0 -1.470318 -1.259960 -0.919787 14 6 0 -2.233052 0.659018 -0.422454 15 1 0 -1.475856 1.254474 -0.918462 16 1 0 -2.986565 1.255439 0.074226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335436 0.000000 3 C 2.490757 3.010609 0.000000 4 C 1.468299 2.490755 1.335438 0.000000 5 H 1.094497 2.112121 3.405190 2.162720 0.000000 6 H 2.127325 1.080126 4.090162 3.480745 2.479638 7 H 3.480744 4.090156 1.080126 2.127324 4.289327 8 H 2.162722 3.405188 2.112130 1.094502 2.369705 9 H 2.134503 1.081443 2.810386 2.799604 3.097919 10 H 2.799609 2.810397 1.081454 2.134514 3.859205 11 C 3.994394 3.900022 3.348156 3.743538 4.765327 12 H 4.921735 4.747524 3.864418 4.530450 5.763799 13 H 3.649008 3.918883 2.790407 3.103466 4.346165 14 C 3.742599 3.348636 3.899469 3.995492 4.423232 15 H 3.102392 2.790425 3.918570 3.650339 3.596480 16 H 4.529791 3.865087 4.746754 4.922672 5.219593 6 7 8 9 10 6 H 0.000000 7 H 5.169297 0.000000 8 H 4.289322 2.479642 0.000000 9 H 1.804432 3.848299 3.859204 0.000000 10 H 3.848315 1.804446 3.097937 2.235023 0.000000 11 C 4.600235 3.782651 4.426392 3.540428 3.088935 12 H 5.463959 4.100266 5.222195 4.203777 3.464098 13 H 4.745341 3.087270 3.599948 3.736096 2.883800 14 C 3.781531 4.601046 4.768713 3.092899 3.536440 15 H 3.085332 4.746370 4.349951 2.887027 3.732621 16 H 4.099531 5.464330 5.766863 3.467971 4.199737 11 12 13 14 15 11 C 0.000000 12 H 1.081757 0.000000 13 H 1.083482 1.807670 0.000000 14 C 1.327391 2.126181 2.124047 0.000000 15 H 2.124050 3.100700 2.514440 1.083485 0.000000 16 H 2.126176 2.524079 3.100693 1.081754 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997209 2.0440863 1.5306868 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 133.4583857395 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 0.000000 0.000270 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715156705266E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 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=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-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 0.000193318 0.000014510 0.000051737 2 6 0.000110168 -0.000016361 -0.000056763 3 6 0.000108299 0.000019204 -0.000059730 4 6 0.000196894 -0.000016310 0.000057230 5 1 0.000016924 -0.000002302 0.000019256 6 1 0.000008520 -0.000001005 -0.000003825 7 1 0.000008684 0.000001248 -0.000003250 8 1 0.000016545 0.000003377 0.000022910 9 1 0.000009123 0.000001791 -0.000018226 10 1 0.000009701 -0.000002481 -0.000021701 11 6 -0.000293024 -0.000246255 0.000009601 12 1 0.000246381 0.000169537 -0.000254315 13 1 -0.000292843 0.000160677 0.000249591 14 6 -0.000292159 0.000244882 0.000010649 15 1 -0.000292927 -0.000163461 0.000250448 16 1 0.000246396 -0.000167050 -0.000253612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293024 RMS 0.000148934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573460113 at pt 121 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 1.503063 0.737294 -0.225362 2 6 0 0.829539 1.507055 0.633224 3 6 0 0.835362 -1.503553 0.632892 4 6 0 1.507141 -0.731000 -0.224551 5 1 0 2.118059 1.189274 -1.009819 6 1 0 0.854613 2.586457 0.602628 7 1 0 0.866446 -2.582833 0.603506 8 1 0 2.126846 -1.180414 -1.006774 9 1 0 0.204812 1.117965 1.425565 10 1 0 0.206137 -1.117068 1.422953 11 6 0 -2.229619 -0.668369 -0.423025 12 1 0 -2.981267 -1.268618 0.070276 13 1 0 -1.469065 -1.259954 -0.916971 14 6 0 -2.232551 0.659019 -0.422338 15 1 0 -1.474603 1.254467 -0.915646 16 1 0 -2.986841 1.255430 0.071585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 2.490747 3.010614 0.000000 4 C 1.468300 2.490745 1.335415 0.000000 5 H 1.094477 2.112074 3.405162 2.162711 0.000000 6 H 2.127313 1.080127 4.090168 3.480739 2.479596 7 H 3.480739 4.090162 1.080127 2.127311 4.289306 8 H 2.162709 3.405155 2.112073 1.094477 2.369706 9 H 2.134461 1.081424 2.810388 2.799574 3.097852 10 H 2.799575 2.810396 1.081430 2.134462 3.859150 11 C 3.993479 3.899562 3.347626 3.742551 4.764186 12 H 4.921413 4.748001 3.865021 4.530095 5.762896 13 H 3.647036 3.917018 2.787796 3.101136 4.344514 14 C 3.741623 3.348100 3.899015 3.994567 4.422003 15 H 3.100074 2.787808 3.916706 3.648355 3.594488 16 H 4.529447 3.865684 4.747241 4.922345 5.218603 6 7 8 9 10 6 H 0.000000 7 H 5.169304 0.000000 8 H 4.289297 2.479595 0.000000 9 H 1.804421 3.848304 3.859149 0.000000 10 H 3.848319 1.804430 3.097856 2.235036 0.000000 11 C 4.599821 3.782136 4.425126 3.540443 3.088992 12 H 5.464338 4.100779 5.221172 4.205198 3.465869 13 H 4.743790 3.084878 3.597912 3.734146 2.881313 14 C 3.781026 4.600624 4.767538 3.092914 3.536493 15 H 3.082954 4.744808 4.348262 2.884500 3.730699 16 H 4.100051 5.464707 5.765934 3.469699 4.201197 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805959 0.000000 14 C 1.327392 2.125801 2.123683 0.000000 15 H 2.123681 3.099683 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099685 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998512 2.0449658 1.5311603 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 133.4706031735 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144154521E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 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 0.000204214 0.000000608 0.000038951 2 6 0.000104867 0.000000379 -0.000039585 3 6 0.000102215 0.000000278 -0.000041378 4 6 0.000208814 0.000000241 0.000042981 5 1 0.000024380 0.000000033 0.000009014 6 1 0.000008842 0.000000059 -0.000003349 7 1 0.000009193 -0.000000002 -0.000002996 8 1 0.000025878 0.000000061 0.000010306 9 1 0.000001933 0.000000176 -0.000008760 10 1 0.000000578 -0.000000139 -0.000009879 11 6 -0.000296032 -0.000001961 0.000001671 12 1 -0.000055847 0.000000905 -0.000051800 13 1 0.000005720 0.000001067 0.000051400 14 6 -0.000294985 0.000000513 0.000003288 15 1 0.000005905 -0.000001111 0.000051676 16 1 -0.000055675 -0.000001107 -0.000051540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296032 RMS 0.000079951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560066 Magnitude of analytic gradient = 0.0005539134 Magnitude of difference = 0.0000076796 Angle between gradients (degrees)= 0.7629 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854555263 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71026 # OF POINTS ALONG THE PATH = 63 # 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 1.514954 0.737324 -0.223051 2 6 0 0.835893 1.507076 0.631180 3 6 0 0.841526 -1.503532 0.630725 4 6 0 1.519359 -0.730980 -0.221957 5 1 0 2.134730 1.189309 -1.003775 6 1 0 0.860955 2.586495 0.600540 7 1 0 0.873081 -2.582825 0.601715 8 1 0 2.144790 -1.180390 -0.999662 9 1 0 0.206584 1.118061 1.419964 10 1 0 0.206756 -1.117127 1.416429 11 6 0 -2.247119 -0.668409 -0.423262 12 1 0 -3.018294 -1.268702 0.040402 13 1 0 -1.467283 -1.259897 -0.887917 14 6 0 -2.249973 0.658969 -0.422456 15 1 0 -1.472667 1.254374 -0.886356 16 1 0 -3.023722 1.255369 0.041934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 2.490758 3.010613 0.000000 4 C 1.468311 2.490756 1.335425 0.000000 5 H 1.094506 2.112116 3.405196 2.162737 0.000000 6 H 2.127310 1.080144 4.090184 3.480752 2.479609 7 H 3.480751 4.090176 1.080144 2.127308 4.289330 8 H 2.162740 3.405192 2.112127 1.094513 2.369724 9 H 2.134546 1.081453 2.810480 2.799685 3.097956 10 H 2.799691 2.810493 1.081468 2.134560 3.859290 11 C 4.021115 3.917849 3.368686 3.772372 4.794655 12 H 4.964261 4.786305 3.911756 4.576928 5.803945 13 H 3.650298 3.907482 2.774208 3.105364 4.357354 14 C 3.771019 3.369273 3.917010 4.022440 4.454752 15 H 3.103739 2.774207 3.906798 3.651749 3.609894 16 H 4.575824 3.912440 4.785222 4.965360 5.263791 6 7 8 9 10 6 H 0.000000 7 H 5.169334 0.000000 8 H 4.289324 2.479612 0.000000 9 H 1.804426 3.848416 3.859288 0.000000 10 H 3.848437 1.804444 3.097979 2.235191 0.000000 11 C 4.615483 3.801476 4.459061 3.551002 3.099566 12 H 5.497715 4.145455 5.267539 4.242602 3.509612 13 H 4.736129 3.073508 3.614675 3.712523 2.851807 14 C 3.799967 4.616452 4.798995 3.104827 3.545636 15 H 3.071025 4.737192 4.361984 2.856147 3.707735 16 H 4.144230 5.498196 5.807870 3.514640 4.237211 11 12 13 14 15 11 C 0.000000 12 H 1.081687 0.000000 13 H 1.083470 1.807619 0.000000 14 C 1.327381 2.126140 2.123983 0.000000 15 H 2.123988 3.100606 2.514277 1.083474 0.000000 16 H 2.126133 2.524077 3.100595 1.081683 1.807622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095013 2.0176502 1.5144783 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 133.2997418154 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000001 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642144761E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 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=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-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 0.000173790 0.000010423 0.000042530 2 6 0.000109976 -0.000011871 -0.000040572 3 6 0.000107540 0.000015353 -0.000044305 4 6 0.000178471 -0.000012916 0.000049645 5 1 0.000015292 -0.000001509 0.000014273 6 1 0.000008522 -0.000000756 -0.000002977 7 1 0.000008750 0.000001038 -0.000002233 8 1 0.000014921 0.000002806 0.000018877 9 1 0.000008917 0.000001154 -0.000012863 10 1 0.000009523 -0.000001991 -0.000017203 11 6 -0.000275525 -0.000219596 0.000000733 12 1 0.000229310 0.000151378 -0.000215008 13 1 -0.000272049 0.000142646 0.000209734 14 6 -0.000273473 0.000218190 0.000002229 15 1 -0.000272722 -0.000145997 0.000211031 16 1 0.000228759 -0.000148350 -0.000213892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275525 RMS 0.000134087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543165339 at pt 125 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 1.514551 0.737323 -0.223230 2 6 0 0.835818 1.507079 0.631235 3 6 0 0.841459 -1.503535 0.630785 4 6 0 1.518942 -0.730981 -0.222145 5 1 0 2.134021 1.189307 -1.004178 6 1 0 0.860860 2.586499 0.600570 7 1 0 0.872975 -2.582830 0.601738 8 1 0 2.144029 -1.180392 -1.000097 9 1 0 0.206848 1.118070 1.420274 10 1 0 0.207067 -1.117135 1.416770 11 6 0 -2.246666 -0.668408 -0.423145 12 1 0 -3.018536 -1.268687 0.037856 13 1 0 -1.466157 -1.259896 -0.885190 14 6 0 -2.249521 0.658970 -0.422339 15 1 0 -1.471542 1.254367 -0.883629 16 1 0 -3.023964 1.255363 0.039388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335408 0.000000 3 C 2.490751 3.010620 0.000000 4 C 1.468312 2.490749 1.335407 0.000000 5 H 1.094492 2.112081 3.405176 2.162732 0.000000 6 H 2.127301 1.080145 4.090192 3.480748 2.479576 7 H 3.480748 4.090184 1.080145 2.127298 4.289315 8 H 2.162729 3.405167 2.112081 1.094492 2.369724 9 H 2.134517 1.081441 2.810487 2.799665 3.097909 10 H 2.799666 2.810496 1.081449 2.134519 3.859251 11 C 4.020298 3.917418 3.368192 3.771488 4.793654 12 H 4.963982 4.786754 3.912324 4.576618 5.803138 13 H 3.648520 3.905738 2.771756 3.103257 4.355920 14 C 3.770149 3.368771 3.916587 4.021612 4.453676 15 H 3.101647 2.771747 3.905054 3.649955 3.608164 16 H 4.575528 3.912999 4.785684 4.965075 5.262909 6 7 8 9 10 6 H 0.000000 7 H 5.169342 0.000000 8 H 4.289303 2.479574 0.000000 9 H 1.804420 3.848426 3.859248 0.000000 10 H 3.848445 1.804431 3.097914 2.235207 0.000000 11 C 4.615097 3.800993 4.457937 3.550975 3.099588 12 H 5.498073 4.145936 5.266614 4.243912 3.511251 13 H 4.734685 3.071262 3.612890 3.710638 2.849400 14 C 3.799497 4.616057 4.797952 3.104793 3.545659 15 H 3.068797 4.735732 4.360502 2.853688 3.705885 16 H 4.144720 5.498554 5.807030 3.516226 4.238572 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806092 0.000000 14 C 1.327381 2.125800 2.123661 0.000000 15 H 2.123659 3.099698 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099700 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096351 2.0184314 1.5148978 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 133.3107515152 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632095254E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 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 0.000181966 0.000000525 0.000033078 2 6 0.000107034 0.000000373 -0.000026902 3 6 0.000103559 0.000000416 -0.000029164 4 6 0.000187962 0.000000233 0.000038381 5 1 0.000020535 0.000000029 0.000006988 6 1 0.000008832 0.000000054 -0.000002453 7 1 0.000009287 0.000000013 -0.000001979 8 1 0.000022488 0.000000040 0.000008677 9 1 0.000004072 0.000000165 -0.000006177 10 1 0.000002303 -0.000000099 -0.000007630 11 6 -0.000277991 -0.000001891 -0.000006304 12 1 -0.000047761 0.000000836 -0.000045808 13 1 0.000000700 0.000000905 0.000044104 14 6 -0.000276442 0.000000395 -0.000003900 15 1 0.000000964 -0.000001001 0.000044510 16 1 -0.000047507 -0.000000996 -0.000045422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277991 RMS 0.000073951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138079 Magnitude of analytic gradient = 0.0005123445 Magnitude of difference = 0.0000064978 Angle between gradients (degrees)= 0.7070 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847805612 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97130 # OF POINTS ALONG THE PATH = 64 # 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 1.526181 0.737353 -0.221101 2 6 0 0.842919 1.507102 0.629757 3 6 0 0.848279 -1.503500 0.629128 4 6 0 1.531052 -0.730962 -0.219595 5 1 0 2.149370 1.189337 -0.999116 6 1 0 0.867778 2.586537 0.598897 7 1 0 0.880322 -2.582807 0.600511 8 1 0 2.161251 -1.180378 -0.993453 9 1 0 0.210444 1.118174 1.416051 10 1 0 0.208962 -1.117172 1.411186 11 6 0 -2.264719 -0.668455 -0.423851 12 1 0 -3.053920 -1.268758 0.008273 13 1 0 -1.467142 -1.259878 -0.857411 14 6 0 -2.267448 0.658914 -0.422851 15 1 0 -1.472276 1.254270 -0.855465 16 1 0 -3.059109 1.255303 0.010173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335409 0.000000 3 C 2.490756 3.010607 0.000000 4 C 1.468324 2.490754 1.335412 0.000000 5 H 1.094514 2.112111 3.405201 2.162757 0.000000 6 H 2.127292 1.080162 4.090195 3.480755 2.479574 7 H 3.480753 4.090184 1.080161 2.127288 4.289332 8 H 2.162761 3.405195 2.112125 1.094523 2.369752 9 H 2.134586 1.081457 2.810562 2.799758 3.097988 10 H 2.799766 2.810578 1.081476 2.134602 3.859368 11 C 4.048250 3.937074 3.390696 3.801777 4.823536 12 H 5.005439 4.824624 3.958247 4.622026 5.842199 13 H 3.654286 3.899260 2.762303 3.110583 4.370113 14 C 3.799799 3.391429 3.935790 4.049897 4.485722 15 H 3.108113 2.762234 3.897985 3.655879 3.625075 16 H 4.620243 3.958928 4.823047 5.006757 5.305776 6 7 8 9 10 6 H 0.000000 7 H 5.169359 0.000000 8 H 4.289324 2.479578 0.000000 9 H 1.804417 3.848519 3.859365 0.000000 10 H 3.848546 1.804440 3.098018 2.235351 0.000000 11 C 4.631795 3.821694 4.491739 3.564227 3.112523 12 H 5.530990 4.189957 5.311241 4.281980 3.554932 13 H 4.729438 3.063701 3.631812 3.692973 2.824220 14 C 3.819599 4.632977 4.829281 3.119684 3.556793 15 H 3.060385 4.730512 4.375965 2.830168 3.686191 16 H 4.187985 5.531610 5.847389 3.561638 4.274548 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.083460 1.807583 0.000000 14 C 1.327372 2.126106 2.123934 0.000000 15 H 2.123942 3.100534 2.514154 1.083467 0.000000 16 H 2.126095 2.524067 3.100516 1.081628 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182266 1.9907039 1.4980872 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 133.1320392506 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000002 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180900205E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 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=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-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 0.000153071 0.000006597 0.000032918 2 6 0.000106774 -0.000007664 -0.000026369 3 6 0.000103392 0.000012020 -0.000031253 4 6 0.000159466 -0.000009982 0.000042411 5 1 0.000013552 -0.000000797 0.000009571 6 1 0.000008236 -0.000000537 -0.000002281 7 1 0.000008562 0.000000869 -0.000001298 8 1 0.000013275 0.000002384 0.000015499 9 1 0.000008505 0.000000610 -0.000008029 10 1 0.000009062 -0.000001631 -0.000013570 11 6 -0.000254074 -0.000198184 -0.000005939 12 1 0.000215554 0.000136952 -0.000183219 13 1 -0.000253852 0.000128032 0.000177476 14 6 -0.000250309 0.000196687 -0.000003779 15 1 -0.000255391 -0.000132344 0.000179388 16 1 0.000214176 -0.000133013 -0.000181526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255391 RMS 0.000121182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579779072 at pt 143 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 1.525825 0.737353 -0.221263 2 6 0 0.842841 1.507106 0.629798 3 6 0 0.848212 -1.503505 0.629176 4 6 0 1.530679 -0.730962 -0.219769 5 1 0 2.148758 1.189336 -0.999473 6 1 0 0.867686 2.586541 0.598916 7 1 0 0.880215 -2.582812 0.600520 8 1 0 2.160570 -1.180379 -0.993854 9 1 0 0.210651 1.118184 1.416315 10 1 0 0.209234 -1.117181 1.411492 11 6 0 -2.264307 -0.668455 -0.423736 12 1 0 -3.054116 -1.268742 0.005820 13 1 0 -1.466140 -1.259882 -0.854777 14 6 0 -2.267036 0.658915 -0.422737 15 1 0 -1.471276 1.254263 -0.852829 16 1 0 -3.059306 1.255301 0.007720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335400 0.000000 3 C 2.490752 3.010615 0.000000 4 C 1.468324 2.490750 1.335399 0.000000 5 H 1.094507 2.112089 3.405188 2.162754 0.000000 6 H 2.127285 1.080163 4.090204 3.480752 2.479551 7 H 3.480752 4.090194 1.080162 2.127281 4.289322 8 H 2.162751 3.405177 2.112089 1.094507 2.369751 9 H 2.134567 1.081450 2.810573 2.799747 3.097959 10 H 2.799749 2.810584 1.081461 2.134571 3.859342 11 C 4.047516 3.936669 3.390237 3.800976 4.822654 12 H 5.005181 4.825034 3.958769 4.621735 5.841460 13 H 3.652690 3.897638 2.760018 3.108684 4.368878 14 C 3.799019 3.390958 3.935397 4.049147 4.484775 15 H 3.106234 2.759938 3.896364 3.654260 3.623585 16 H 4.619971 3.959437 4.823476 5.006491 5.304971 6 7 8 9 10 6 H 0.000000 7 H 5.169369 0.000000 8 H 4.289307 2.479548 0.000000 9 H 1.804414 3.848533 3.859338 0.000000 10 H 3.848558 1.804429 3.097966 2.235370 0.000000 11 C 4.631435 3.821241 4.490727 3.564166 3.112526 12 H 5.531320 4.190395 5.310377 4.283178 3.556450 13 H 4.728102 3.061604 3.630247 3.691163 2.821918 14 C 3.819163 4.632606 4.828340 3.119611 3.556800 15 H 3.058313 4.729153 4.374663 2.827793 3.684428 16 H 4.188434 5.531940 5.846605 3.563083 4.275816 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806204 0.000000 14 C 1.327372 2.125797 2.123646 0.000000 15 H 2.123643 3.099711 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099714 1.081046 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183565 1.9914015 1.4984620 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 133.1420074735 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172611579E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0034 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 0.000158663 0.000000446 0.000026593 2 6 0.000105996 0.000000419 -0.000016077 3 6 0.000101237 0.000000563 -0.000019077 4 6 0.000166738 0.000000229 0.000033789 5 1 0.000016736 0.000000021 0.000004982 6 1 0.000008533 0.000000054 -0.000001729 7 1 0.000009139 0.000000030 -0.000001081 8 1 0.000019375 0.000000023 0.000007268 9 1 0.000005800 0.000000162 -0.000003829 10 1 0.000003403 -0.000000059 -0.000005787 11 6 -0.000255977 -0.000001860 -0.000012185 12 1 -0.000040727 0.000000775 -0.000040513 13 1 -0.000002626 0.000000758 0.000037829 14 6 -0.000253693 0.000000248 -0.000008659 15 1 -0.000002241 -0.000000922 0.000038423 16 1 -0.000040357 -0.000000888 -0.000039947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255977 RMS 0.000067311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673756 Magnitude of analytic gradient = 0.0004663442 Magnitude of difference = 0.0000055908 Angle between gradients (degrees)= 0.6744 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859991728 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23240 # OF POINTS ALONG THE PATH = 65 # 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 1.537054 0.737382 -0.219403 2 6 0 0.850636 1.507137 0.628886 3 6 0 0.855563 -1.503453 0.627989 4 6 0 1.542649 -0.730942 -0.217254 5 1 0 2.162494 1.189356 -0.995628 6 1 0 0.875052 2.586586 0.597591 7 1 0 0.888236 -2.582771 0.599895 8 1 0 2.177208 -1.180376 -0.987546 9 1 0 0.216164 1.118308 1.413616 10 1 0 0.212102 -1.117191 1.406679 11 6 0 -2.282763 -0.668516 -0.424882 12 1 0 -3.088156 -1.268797 -0.023795 13 1 0 -1.469324 -1.259915 -0.827931 14 6 0 -2.285281 0.658846 -0.423562 15 1 0 -1.474044 1.254139 -0.825350 16 1 0 -3.092944 1.255249 -0.021286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335397 0.000000 3 C 2.490751 3.010594 0.000000 4 C 1.468335 2.490749 1.335401 0.000000 5 H 1.094523 2.112108 3.405205 2.162780 0.000000 6 H 2.127271 1.080179 4.090199 3.480754 2.479538 7 H 3.480751 4.090184 1.080178 2.127266 4.289332 8 H 2.162784 3.405197 2.112126 1.094535 2.369791 9 H 2.134621 1.081455 2.810636 2.799826 3.098017 10 H 2.799835 2.810655 1.081480 2.134643 3.859438 11 C 4.075508 3.957534 3.413905 3.831550 4.851571 12 H 5.045352 4.862703 4.004098 4.665947 5.878460 13 H 3.660301 3.893726 2.753927 3.118448 4.383737 14 C 3.828588 3.414852 3.955528 4.077636 4.515684 15 H 3.114630 2.753715 3.891475 3.662070 3.641099 16 H 4.663080 4.004747 4.860320 5.046987 5.345401 6 7 8 9 10 6 H 0.000000 7 H 5.169375 0.000000 8 H 4.289321 2.479542 0.000000 9 H 1.804403 3.848612 3.859433 0.000000 10 H 3.848648 1.804434 3.098055 2.235514 0.000000 11 C 4.648971 3.843146 4.524370 3.580147 3.127343 12 H 5.563911 4.234053 5.353567 4.322378 3.600131 13 H 4.724805 3.057241 3.650890 3.677139 2.800187 14 C 3.840135 4.650458 4.859487 3.137444 3.569455 15 H 3.052609 4.725841 4.391447 2.808598 3.667185 16 H 4.230894 5.564716 5.885612 3.609418 4.311715 11 12 13 14 15 11 C 0.000000 12 H 1.081603 0.000000 13 H 1.083459 1.807576 0.000000 14 C 1.327365 2.126083 2.123899 0.000000 15 H 2.123912 3.100492 2.514060 1.083472 0.000000 16 H 2.126066 2.524052 3.100463 1.081592 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259165 1.9635708 1.4816770 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 132.9577499767 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000003 0.000198 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770998391E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 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=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-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 0.000131474 0.000003151 0.000023036 2 6 0.000101235 -0.000003878 -0.000014307 3 6 0.000096256 0.000009460 -0.000020987 4 6 0.000140665 -0.000007694 0.000036175 5 1 0.000011571 -0.000000226 0.000005254 6 1 0.000007672 -0.000000388 -0.000001770 7 1 0.000008165 0.000000784 -0.000000427 8 1 0.000011591 0.000002196 0.000013094 9 1 0.000008118 0.000000200 -0.000003793 10 1 0.000008436 -0.000001447 -0.000011049 11 6 -0.000230075 -0.000183693 -0.000010493 12 1 0.000208482 0.000127630 -0.000159349 13 1 -0.000241401 0.000117693 0.000152936 14 6 -0.000223608 0.000182002 -0.000007318 15 1 -0.000244351 -0.000123709 0.000155782 16 1 0.000205769 -0.000122081 -0.000156785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244351 RMS 0.000111042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.575016834 at pt 163 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 1.536728 0.737381 -0.219553 2 6 0 0.850552 1.507142 0.628918 3 6 0 0.855497 -1.503458 0.628032 4 6 0 1.542297 -0.730942 -0.217422 5 1 0 2.161953 1.189353 -0.995949 6 1 0 0.874963 2.586591 0.597607 7 1 0 0.888125 -2.582777 0.599894 8 1 0 2.176562 -1.180375 -0.987937 9 1 0 0.216323 1.118320 1.413845 10 1 0 0.212360 -1.117201 1.406974 11 6 0 -2.282371 -0.668515 -0.424768 12 1 0 -3.088299 -1.268778 -0.026209 13 1 0 -1.468414 -1.259925 -0.825336 14 6 0 -2.284891 0.658847 -0.423449 15 1 0 -1.473138 1.254129 -0.822752 16 1 0 -3.093090 1.255252 -0.023700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 2.490750 3.010604 0.000000 4 C 1.468335 2.490747 1.335391 0.000000 5 H 1.094520 2.112097 3.405198 2.162779 0.000000 6 H 2.127266 1.080180 4.090209 3.480752 2.479523 7 H 3.480751 4.090195 1.080179 2.127261 4.289326 8 H 2.162774 3.405183 2.112096 1.094521 2.369787 9 H 2.134613 1.081452 2.810652 2.799823 3.098003 10 H 2.799825 2.810665 1.081467 2.134618 3.859423 11 C 4.074822 3.957139 3.413464 3.830793 4.850767 12 H 5.045090 4.863072 4.004577 4.665645 5.877750 13 H 3.658836 3.892187 2.751754 3.116691 4.382652 14 C 3.827860 3.414394 3.955150 4.076926 4.514821 15 H 3.112904 2.751526 3.889936 3.660571 3.639790 16 H 4.662807 4.005206 4.860718 5.046713 5.344632 6 7 8 9 10 6 H 0.000000 7 H 5.169386 0.000000 8 H 4.289306 2.479518 0.000000 9 H 1.804404 3.848630 3.859416 0.000000 10 H 3.848662 1.804425 3.098013 2.235536 0.000000 11 C 4.648627 3.842705 4.523411 3.580049 3.127344 12 H 5.564213 4.234448 5.352709 4.323485 3.601574 13 H 4.723544 3.055241 3.649468 3.675367 2.797960 14 C 3.839718 4.650096 4.858595 3.137330 3.569462 15 H 3.050648 4.724546 4.390262 2.806259 3.665487 16 H 4.231304 5.565017 5.884834 3.610749 4.312930 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806297 0.000000 14 C 1.327366 2.125794 2.123637 0.000000 15 H 2.123632 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260379 1.9642182 1.4820262 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 132.9670517877 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: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 1\IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763775049E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 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 0.000134741 0.000000379 0.000019541 2 6 0.000102453 0.000000560 -0.000007043 3 6 0.000095639 0.000000726 -0.000011244 4 6 0.000146096 0.000000230 0.000029712 5 1 0.000012966 0.000000003 0.000002966 6 1 0.000007968 0.000000061 -0.000001209 7 1 0.000008808 0.000000049 -0.000000289 8 1 0.000016685 0.000000011 0.000006190 9 1 0.000007240 0.000000176 -0.000001669 10 1 0.000003848 -0.000000021 -0.000004428 11 6 -0.000231265 -0.000001955 -0.000016296 12 1 -0.000034552 0.000000770 -0.000036082 13 1 -0.000004685 0.000000651 0.000032651 14 6 -0.000227834 0.000000099 -0.000011085 15 1 -0.000004112 -0.000000920 0.000033528 16 1 -0.000033996 -0.000000819 -0.000035242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231265 RMS 0.000060246 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004181858 Magnitude of analytic gradient = 0.0004173962 Magnitude of difference = 0.0000051352 Angle between gradients (degrees)= 0.6959 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.866971879 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49354 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001471 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49354 2 -0.04144 -11.23240 3 -0.04140 -10.97130 4 -0.04135 -10.71026 5 -0.04129 -10.44927 6 -0.04123 -10.18826 7 -0.04116 -9.92719 8 -0.04109 -9.66605 9 -0.04102 -9.40484 10 -0.04094 -9.14361 11 -0.04086 -8.88241 12 -0.04078 -8.62125 13 -0.04069 -8.36014 14 -0.04060 -8.09904 15 -0.04049 -7.83792 16 -0.04037 -7.57676 17 -0.04024 -7.31556 18 -0.04008 -7.05432 19 -0.03989 -6.79307 20 -0.03967 -6.53180 21 -0.03941 -6.27051 22 -0.03910 -6.00922 23 -0.03874 -5.74793 24 -0.03832 -5.48664 25 -0.03782 -5.22535 26 -0.03725 -4.96405 27 -0.03657 -4.70276 28 -0.03578 -4.44147 29 -0.03487 -4.18018 30 -0.03382 -3.91888 31 -0.03261 -3.65758 32 -0.03123 -3.39628 33 -0.02966 -3.13497 34 -0.02788 -2.87366 35 -0.02590 -2.61235 36 -0.02369 -2.35104 37 -0.02125 -2.08974 38 -0.01858 -1.82845 39 -0.01570 -1.56717 40 -0.01264 -1.30592 41 -0.00946 -1.04469 42 -0.00628 -0.78348 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52255 48 -0.01248 0.78382 49 -0.02125 1.04508 50 -0.03113 1.30634 51 -0.04157 1.56760 52 -0.05221 1.82887 53 -0.06273 2.09014 54 -0.07289 2.35142 55 -0.08243 2.61271 56 -0.09108 2.87399 57 -0.09858 3.13527 58 -0.10460 3.39649 59 -0.10886 3.65743 60 -0.11120 3.91535 61 -0.11226 4.16569 62 -0.11300 4.42631 63 -0.11358 4.68758 64 -0.11401 4.94890 65 -0.11432 5.21022 66 -0.11452 5.47155 67 -0.11462 5.73290 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536728 0.737381 -0.219553 2 6 0 0.850552 1.507142 0.628918 3 6 0 0.855497 -1.503458 0.628032 4 6 0 1.542297 -0.730942 -0.217422 5 1 0 2.161953 1.189353 -0.995949 6 1 0 0.874963 2.586591 0.597607 7 1 0 0.888125 -2.582777 0.599894 8 1 0 2.176562 -1.180375 -0.987937 9 1 0 0.216323 1.118320 1.413845 10 1 0 0.212360 -1.117201 1.406974 11 6 0 -2.282371 -0.668515 -0.424768 12 1 0 -3.088299 -1.268778 -0.026209 13 1 0 -1.468414 -1.259925 -0.825336 14 6 0 -2.284891 0.658847 -0.423449 15 1 0 -1.473138 1.254129 -0.822752 16 1 0 -3.093090 1.255252 -0.023700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 2.490750 3.010604 0.000000 4 C 1.468335 2.490747 1.335391 0.000000 5 H 1.094520 2.112097 3.405198 2.162779 0.000000 6 H 2.127266 1.080180 4.090209 3.480752 2.479523 7 H 3.480751 4.090195 1.080179 2.127261 4.289326 8 H 2.162774 3.405183 2.112096 1.094521 2.369787 9 H 2.134613 1.081452 2.810652 2.799823 3.098003 10 H 2.799825 2.810665 1.081467 2.134618 3.859423 11 C 4.074822 3.957139 3.413464 3.830793 4.850767 12 H 5.045090 4.863072 4.004577 4.665645 5.877750 13 H 3.658836 3.892187 2.751754 3.116691 4.382652 14 C 3.827860 3.414394 3.955150 4.076926 4.514821 15 H 3.112904 2.751526 3.889936 3.660571 3.639790 16 H 4.662807 4.005206 4.860718 5.046713 5.344632 6 7 8 9 10 6 H 0.000000 7 H 5.169386 0.000000 8 H 4.289306 2.479518 0.000000 9 H 1.804404 3.848630 3.859416 0.000000 10 H 3.848662 1.804425 3.098013 2.235536 0.000000 11 C 4.648627 3.842705 4.523411 3.580049 3.127344 12 H 5.564213 4.234448 5.352709 4.323485 3.601574 13 H 4.723544 3.055241 3.649468 3.675367 2.797960 14 C 3.839718 4.650096 4.858595 3.137330 3.569462 15 H 3.050648 4.724546 4.390262 2.806259 3.665487 16 H 4.231304 5.565017 5.884834 3.610749 4.312930 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806297 0.000000 14 C 1.327366 2.125794 2.123637 0.000000 15 H 2.123632 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806304 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260379 1.9642182 1.4820262 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114545 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324430 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324464 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.114548 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852578 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852575 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862932 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845176 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845129 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859949 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 0.851810 0.000000 0.000000 0.000000 14 C 0.000000 4.288539 0.000000 0.000000 15 H 0.000000 0.000000 0.851817 0.000000 16 H 0.000000 0.000000 0.000000 0.859955 Mulliken charges: 1 1 C -0.114545 2 C -0.324430 3 C -0.324464 4 C -0.114548 5 H 0.137067 6 H 0.147422 7 H 0.147425 8 H 0.137068 9 H 0.154824 10 H 0.154871 11 C -0.288621 12 H 0.140051 13 H 0.148190 14 C -0.288539 15 H 0.148183 16 H 0.140045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022183 3 C -0.022167 4 C 0.022521 11 C -0.000380 14 C -0.000312 APT charges: 1 1 C -0.114545 2 C -0.324430 3 C -0.324464 4 C -0.114548 5 H 0.137067 6 H 0.147422 7 H 0.147425 8 H 0.137068 9 H 0.154824 10 H 0.154871 11 C -0.288621 12 H 0.140051 13 H 0.148190 14 C -0.288539 15 H 0.148183 16 H 0.140045 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022522 2 C -0.022183 3 C -0.022167 4 C 0.022521 11 C -0.000380 14 C -0.000312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329670517877D+02 E-N=-2.239821962456D+02 KE=-2.079569225619D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.052 52.733 -15.583 -0.009 24.006 This type of calculation cannot be archived. IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 55 minutes 58.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:34:01 2017.