Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10524. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ irc_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=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=200,44=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=200,44=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; --------------- cyclohexene pm6 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26268 -0.70141 -0.28515 H -1.85069 -1.21656 -1.04427 C -1.25777 0.7097 -0.285 H -1.84211 1.22912 -1.04402 C -0.37469 1.41122 0.50988 H -0.06067 1.04002 1.48049 H -0.25731 2.48126 0.40123 C -0.38457 -1.40928 0.50951 H -0.06761 -1.04052 1.48005 H -0.27458 -2.48005 0.40046 C 1.45872 0.68635 -0.25409 H 1.98816 1.24086 0.51056 H 1.29706 1.23899 -1.17174 C 1.4542 -0.69538 -0.2539 H 1.28893 -1.2472 -1.17139 H 1.97957 -1.25313 0.51115 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 = 200 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 -1.262680 -0.701407 -0.285154 2 1 0 -1.850690 -1.216561 -1.044267 3 6 0 -1.257767 0.709696 -0.285001 4 1 0 -1.842110 1.229122 -1.044020 5 6 0 -0.374693 1.411220 0.509882 6 1 0 -0.060665 1.040018 1.480488 7 1 0 -0.257307 2.481260 0.401225 8 6 0 -0.384569 -1.409277 0.509512 9 1 0 -0.067607 -1.040519 1.480053 10 1 0 -0.274583 -2.480051 0.400458 11 6 0 1.458717 0.686351 -0.254089 12 1 0 1.988155 1.240864 0.510561 13 1 0 1.297056 1.238990 -1.171743 14 6 0 1.454200 -0.695383 -0.253903 15 1 0 1.288931 -1.247199 -1.171388 16 1 0 1.979574 -1.253130 0.511152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 C 1.411112 2.153720 0.000000 4 H 2.153731 2.445698 1.089665 0.000000 5 C 2.425654 3.391044 1.379781 2.145014 0.000000 6 H 2.755883 3.830238 2.158499 3.095553 1.085578 7 H 3.407530 4.278107 2.147153 2.483583 1.081929 8 C 1.379729 2.144966 2.425649 3.391023 2.820514 9 H 2.158507 3.095572 2.755930 3.830284 2.654535 10 H 2.147085 2.483496 3.407490 4.278039 3.894096 11 C 3.054970 3.898414 2.716760 3.437157 2.114351 12 H 3.869562 4.815928 3.383943 4.133738 2.368981 13 H 3.332181 3.994282 2.755646 3.141779 2.377450 14 C 2.717066 3.437819 3.054501 3.897905 2.892403 15 H 2.755725 3.142343 3.331785 3.993971 3.558301 16 H 3.383890 4.134197 3.868711 4.815122 3.555466 6 7 8 9 10 6 H 0.000000 7 H 1.811258 0.000000 8 C 2.654572 3.894124 0.000000 9 H 2.080549 3.688195 1.085540 0.000000 10 H 3.688240 4.961341 1.081918 1.811247 0.000000 11 C 2.332886 2.568243 2.893518 2.884267 3.668632 12 H 2.275689 2.567613 3.557115 3.220370 4.356296 13 H 2.986189 2.536436 3.559185 3.753730 4.332797 14 C 2.883495 3.667357 2.115069 2.332728 2.569420 15 H 3.753028 4.331901 2.377456 2.985473 2.536770 16 H 3.218806 4.354468 2.369295 2.274846 2.568815 11 12 13 14 15 11 C 0.000000 12 H 1.082811 0.000000 13 H 1.083343 1.818727 0.000000 14 C 1.381741 2.149085 2.146840 0.000000 15 H 2.146830 3.083557 2.486202 1.083325 0.000000 16 H 2.149063 2.494009 3.083606 1.082778 1.818781 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991816 3.8662113 2.4556551 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 144.0471277287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860209942 A.U. after 16 cycles NFock= 15 Conv=0.23D-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=5.65D-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=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-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 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153797 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862506 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862489 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268327 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850807 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.865350 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850784 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865331 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.153797 2 H 0.137494 3 C -0.154012 4 H 0.137511 5 C -0.268327 6 H 0.149193 7 H 0.134650 8 C -0.268549 9 H 0.149216 10 H 0.134669 11 C -0.280328 12 H 0.137457 13 H 0.143847 14 C -0.280326 15 H 0.143857 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016303 3 C -0.016501 5 C 0.015517 8 C 0.015336 11 C 0.000976 14 C 0.000976 APT charges: 1 1 C -0.153797 2 H 0.137494 3 C -0.154012 4 H 0.137511 5 C -0.268327 6 H 0.149193 7 H 0.134650 8 C -0.268549 9 H 0.149216 10 H 0.134669 11 C -0.280328 12 H 0.137457 13 H 0.143847 14 C -0.280326 15 H 0.143857 16 H 0.137445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016303 3 C -0.016501 5 C 0.015517 8 C 0.015336 11 C 0.000976 14 C 0.000976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0012 Z= 0.1478 Tot= 0.5519 N-N= 1.440471277287D+02 E-N=-2.461441976779D+02 KE=-2.102709128530D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.479 0.027 60.149 7.642 -0.029 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010431 0.000017509 -0.000017079 2 1 -0.000000228 0.000000636 -0.000001008 3 6 -0.000004866 -0.000005617 -0.000004214 4 1 -0.000000642 -0.000000062 0.000000389 5 6 0.000008233 0.000012425 0.000002621 6 1 0.000004481 0.000000910 -0.000006693 7 1 -0.000008795 0.000001496 0.000001709 8 6 0.000009207 0.000000702 0.000008994 9 1 -0.000002620 -0.000000447 0.000008062 10 1 0.000009193 0.000002575 -0.000001159 11 6 -0.000014897 0.000013938 0.000012874 12 1 -0.000000521 -0.000006105 0.000002528 13 1 -0.000006844 -0.000000101 0.000002097 14 6 0.000016256 -0.000030561 -0.000013245 15 1 -0.000006254 -0.000005712 0.000003578 16 1 0.000008728 -0.000001587 0.000000545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030561 RMS 0.000008785 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 -1.234449 -0.707345 -0.278639 2 1 0 -1.818825 -1.214015 -1.046680 3 6 0 -1.229494 0.715446 -0.278484 4 1 0 -1.810253 1.226365 -1.046442 5 6 0 -0.365346 1.416050 0.518683 6 1 0 -0.020745 1.035984 1.475772 7 1 0 -0.235852 2.484368 0.408935 8 6 0 -0.375241 -1.414171 0.518301 9 1 0 -0.027647 -1.036756 1.475319 10 1 0 -0.253187 -2.483316 0.408183 11 6 0 1.501495 0.678912 -0.256321 12 1 0 2.004529 1.243492 0.519189 13 1 0 1.313668 1.241602 -1.163237 14 6 0 1.497009 -0.688218 -0.256122 15 1 0 1.305500 -1.249914 -1.162868 16 1 0 1.995937 -1.255847 0.519773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089998 0.000000 3 C 1.422800 2.158763 0.000000 4 H 2.158774 2.440395 1.089989 0.000000 5 C 2.428964 3.388245 1.368603 2.138539 0.000000 6 H 2.755038 3.828623 2.154352 3.098410 1.085919 7 H 3.414233 4.278160 2.142184 2.485845 1.081719 8 C 1.368560 2.138495 2.428968 3.388231 2.830239 9 H 2.154357 3.098422 2.755082 3.828665 2.654327 10 H 2.142119 2.485754 3.414201 4.278098 3.902544 11 C 3.067180 3.902866 2.731323 3.448429 2.151533 12 H 3.864359 4.807215 3.372539 4.123597 2.376149 13 H 3.327733 3.981978 2.743593 3.126141 2.382934 14 C 2.731618 3.449087 3.066692 3.902335 2.914899 15 H 2.743644 3.126691 3.327307 3.981636 3.567450 16 H 3.372494 4.124068 3.863499 4.806401 3.565767 6 7 8 9 10 6 H 0.000000 7 H 1.811692 0.000000 8 C 2.654370 3.902563 0.000000 9 H 2.072752 3.684948 1.085885 0.000000 10 H 3.685004 4.967715 1.081709 1.811680 0.000000 11 C 2.333422 2.592414 2.916021 2.877562 3.676977 12 H 2.249410 2.563443 3.567419 3.200539 4.358750 13 H 2.964339 2.533221 3.568349 3.735240 4.335829 14 C 2.876788 3.675652 2.152222 2.333225 2.593620 15 H 3.734525 4.334881 2.382898 2.963569 2.533573 16 H 3.198974 4.356878 2.376459 2.248546 2.564702 11 12 13 14 15 11 C 0.000000 12 H 1.083148 0.000000 13 H 1.083695 1.818749 0.000000 14 C 1.367138 2.142472 2.140252 0.000000 15 H 2.140236 3.087884 2.491528 1.083681 0.000000 16 H 2.142449 2.499354 3.087922 1.083118 1.818796 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833895 3.8275546 2.4374146 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 143.9259250692 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.049994 -0.000164 0.007906 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111879540400 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.15D-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=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-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 0.000126649 -0.002547893 0.000604469 2 1 0.000233819 0.000163192 -0.000293920 3 6 0.000151126 0.002557565 0.000618439 4 1 0.000233012 -0.000164259 -0.000293030 5 6 -0.010069421 0.003851733 0.003830405 6 1 0.000501101 -0.000064879 -0.000626295 7 1 -0.000429396 0.000214608 0.000281637 8 6 -0.010084709 -0.003774748 0.003829009 9 1 0.000495046 0.000061468 -0.000612614 10 1 -0.000414820 -0.000208880 0.000279549 11 6 0.010431189 -0.002427826 -0.004153341 12 1 -0.000456030 0.000016767 0.000061327 13 1 -0.000368238 0.000023242 0.000291653 14 6 0.010466134 0.002346697 -0.004170651 15 1 -0.000369034 -0.000026162 0.000294054 16 1 -0.000446428 -0.000020626 0.000059309 ------------------------------------------------------------------- Cartesian Forces: Max 0.010466134 RMS 0.003362779 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 = 0.000023855 at pt 19 Maximum DWI gradient std dev = 0.034094561 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # 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 -1.233899 -0.711977 -0.277280 2 1 0 -1.815006 -1.211434 -1.052724 3 6 0 -1.228919 0.720088 -0.277105 4 1 0 -1.806495 1.223774 -1.052443 5 6 0 -0.382496 1.422205 0.524416 6 1 0 -0.010446 1.033971 1.467473 7 1 0 -0.245359 2.489196 0.414674 8 6 0 -0.392402 -1.420174 0.524039 9 1 0 -0.017493 -1.034807 1.467119 10 1 0 -0.262472 -2.488013 0.413869 11 6 0 1.518778 0.673811 -0.263181 12 1 0 1.997974 1.245520 0.521834 13 1 0 1.306875 1.243703 -1.160014 14 6 0 1.514368 -0.683278 -0.263008 15 1 0 1.298710 -1.252037 -1.159651 16 1 0 1.989515 -1.257901 0.522316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 C 1.432074 2.162373 0.000000 4 H 2.162377 2.435222 1.090157 0.000000 5 C 2.433585 3.387552 1.360822 2.133924 0.000000 6 H 2.754875 3.827489 2.150988 3.100289 1.085589 7 H 3.421042 4.279219 2.139087 2.488146 1.081351 8 C 1.360798 2.133906 2.433580 3.387537 2.842396 9 H 2.150998 3.100300 2.754910 3.827520 2.656845 10 H 2.139079 2.488154 3.421020 4.279186 3.913621 11 C 3.081856 3.910453 2.748122 3.461622 2.189805 12 H 3.862045 4.801529 3.365594 4.117378 2.387020 13 H 3.325573 3.973078 2.735682 3.115291 2.392309 14 C 2.748454 3.462273 3.081438 3.910010 2.941290 15 H 2.735754 3.115816 3.325218 3.972836 3.579679 16 H 3.365678 4.117923 3.861325 4.800861 3.579024 6 7 8 9 10 6 H 0.000000 7 H 1.811422 0.000000 8 C 2.656837 3.913663 0.000000 9 H 2.068790 3.684856 1.085571 0.000000 10 H 3.684830 4.977239 1.081342 1.811397 0.000000 11 C 2.337393 2.620552 2.942294 2.876359 3.691663 12 H 2.229964 2.567247 3.580479 3.186779 4.365839 13 H 2.946695 2.537780 3.580477 3.721207 4.343462 14 C 2.875512 3.690594 2.190486 2.337415 2.621525 15 H 3.720417 4.342750 2.392267 2.946099 2.537891 16 H 3.185254 4.364286 2.387439 2.229462 2.568342 11 12 13 14 15 11 C 0.000000 12 H 1.082927 0.000000 13 H 1.083508 1.818306 0.000000 14 C 1.357096 2.137783 2.135633 0.000000 15 H 2.135645 3.090980 2.495753 1.083496 0.000000 16 H 2.137782 2.503436 3.090996 1.082909 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): 4.3606297 3.7813685 2.4150133 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 143.7314574505 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000352 0.000000 -0.000116 Rot= 1.000000 0.000000 0.000045 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109546228628 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.80D-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=5.20D-07 Max=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.59D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-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 0.000029233 -0.003472599 0.000850023 2 1 0.000278765 0.000217946 -0.000431005 3 6 0.000046296 0.003473793 0.000856384 4 1 0.000275491 -0.000219608 -0.000429999 5 6 -0.015311034 0.005940680 0.005795096 6 1 0.000632971 -0.000052106 -0.000722810 7 1 -0.000833137 0.000406169 0.000506015 8 6 -0.015329026 -0.005828093 0.005783669 9 1 0.000632237 0.000049683 -0.000720335 10 1 -0.000834085 -0.000399384 0.000505681 11 6 0.016008396 -0.003442086 -0.006363304 12 1 -0.000434225 0.000089133 0.000080353 13 1 -0.000380147 0.000085543 0.000287034 14 6 0.016029559 0.003321782 -0.006362592 15 1 -0.000380348 -0.000083349 0.000286887 16 1 -0.000430945 -0.000087505 0.000078905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016029559 RMS 0.005111099 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 = 0.000017200 at pt 45 Maximum DWI gradient std dev = 0.020804677 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # 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 -1.233889 -0.715760 -0.276317 2 1 0 -1.811971 -1.208870 -1.058327 3 6 0 -1.228890 0.723871 -0.276136 4 1 0 -1.803495 1.221191 -1.058036 5 6 0 -0.399449 1.428750 0.530656 6 1 0 -0.002601 1.033310 1.460208 7 1 0 -0.257631 2.494867 0.421758 8 6 0 -0.409374 -1.426595 0.530267 9 1 0 -0.009654 -1.034186 1.459860 10 1 0 -0.274772 -2.493597 0.420954 11 6 0 1.536489 0.669915 -0.270202 12 1 0 1.994145 1.247336 0.523195 13 1 0 1.302858 1.245500 -1.157752 14 6 0 1.532099 -0.679512 -0.270025 15 1 0 1.294683 -1.253814 -1.157390 16 1 0 1.985709 -1.259698 0.523659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090356 0.000000 3 C 1.439640 2.165017 0.000000 4 H 2.165020 2.430076 1.090351 0.000000 5 C 2.438528 3.387791 1.354895 2.130345 0.000000 6 H 2.755147 3.826776 2.148122 3.101624 1.085323 7 H 3.427611 4.280689 2.137014 2.490329 1.081008 8 C 1.354877 2.130332 2.438524 3.387780 2.855362 9 H 2.148129 3.101633 2.755174 3.826799 2.661092 10 H 2.137007 2.490337 3.427591 4.280661 3.925861 11 C 3.097600 3.919587 2.765912 3.475641 2.228241 12 H 3.861757 4.797987 3.361681 4.113763 2.400470 13 H 3.325441 3.966860 2.731134 3.108049 2.404611 14 C 2.766233 3.476269 3.097190 3.919161 2.969298 15 H 2.731203 3.108558 3.325097 3.966640 3.593846 16 H 3.361792 4.114321 3.861071 4.797357 3.593991 6 7 8 9 10 6 H 0.000000 7 H 1.810958 0.000000 8 C 2.661088 3.925897 0.000000 9 H 2.067508 3.686918 1.085313 0.000000 10 H 3.686895 4.988494 1.080999 1.810937 0.000000 11 C 2.344179 2.651061 2.970268 2.878825 3.710279 12 H 2.216031 2.576260 3.595395 3.177718 4.376415 13 H 2.933081 2.547724 3.594613 3.711004 4.354546 14 C 2.877980 3.709229 2.228883 2.344205 2.652006 15 H 3.710216 4.353848 2.404549 2.932495 2.547827 16 H 3.176222 4.374896 2.400900 2.215581 2.577368 11 12 13 14 15 11 C 0.000000 12 H 1.082748 0.000000 13 H 1.083340 1.817544 0.000000 14 C 1.349435 2.134345 2.132201 0.000000 15 H 2.132207 3.093438 2.499327 1.083330 0.000000 16 H 2.134343 2.507048 3.093452 1.082734 1.817547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352681 3.7317353 2.3908297 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 143.4978941910 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000377 0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106583192774 A.U. after 13 cycles NFock= 12 Conv=0.66D-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=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-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=5.65D-08 Max=5.90D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.77D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-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 -0.000426850 -0.003230483 0.000640721 2 1 0.000231461 0.000233653 -0.000448732 3 6 -0.000411815 0.003234616 0.000646967 4 1 0.000228491 -0.000235139 -0.000447988 5 6 -0.017275130 0.007063931 0.006933914 6 1 0.000505160 0.000054835 -0.000664092 7 1 -0.001224954 0.000543233 0.000697768 8 6 -0.017297604 -0.006939145 0.006921125 9 1 0.000504176 -0.000057331 -0.000663797 10 1 -0.001227715 -0.000534703 0.000697927 11 6 0.018574745 -0.002912610 -0.007356629 12 1 -0.000204926 0.000099347 -0.000001970 13 1 -0.000179475 0.000094821 0.000200175 14 6 0.018587283 0.002777936 -0.007352213 15 1 -0.000180160 -0.000094254 0.000200138 16 1 -0.000202686 -0.000098707 -0.000003315 ------------------------------------------------------------------- Cartesian Forces: Max 0.018587283 RMS 0.005837157 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 = 0.000010756 at pt 45 Maximum DWI gradient std dev = 0.011163589 at pt 47 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78348 # 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 -1.234362 -0.718753 -0.275705 2 1 0 -1.809847 -1.206388 -1.063340 3 6 0 -1.229349 0.726869 -0.275518 4 1 0 -1.801402 1.218695 -1.063041 5 6 0 -0.416136 1.435551 0.537262 6 1 0 0.002539 1.034177 1.454290 7 1 0 -0.273115 2.501371 0.430245 8 6 0 -0.426084 -1.433277 0.536861 9 1 0 -0.004524 -1.035080 1.453942 10 1 0 -0.290293 -2.499995 0.429444 11 6 0 1.554477 0.667114 -0.277308 12 1 0 1.993481 1.248865 0.523161 13 1 0 1.301891 1.247000 -1.156600 14 6 0 1.550098 -0.676840 -0.277127 15 1 0 1.293705 -1.255314 -1.156238 16 1 0 1.985063 -1.261228 0.523611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090568 0.000000 3 C 1.445631 2.166823 0.000000 4 H 2.166827 2.425097 1.090565 0.000000 5 C 2.443652 3.388834 1.350614 2.127666 0.000000 6 H 2.756007 3.826661 2.145745 3.102452 1.085048 7 H 3.433885 4.282502 2.135730 2.492153 1.080685 8 C 1.350600 2.127656 2.443650 3.388826 2.868845 9 H 2.145750 3.102458 2.756028 3.826680 2.667160 10 H 2.135725 2.492161 3.433868 4.282478 3.939033 11 C 3.114202 3.930207 2.784468 3.490493 2.266569 12 H 3.863764 4.796932 3.361101 4.113160 2.416879 13 H 3.327573 3.963675 2.730205 3.104832 2.419987 14 C 2.784776 3.491100 3.113796 3.929793 2.998584 15 H 2.730267 3.105327 3.327239 3.963470 3.610021 16 H 3.361232 4.113728 3.863105 4.796332 3.610895 6 7 8 9 10 6 H 0.000000 7 H 1.810334 0.000000 8 C 2.667157 3.939064 0.000000 9 H 2.069270 3.691420 1.085040 0.000000 10 H 3.691400 5.001396 1.080678 1.810314 0.000000 11 C 2.354078 2.684255 2.999523 2.885338 3.732728 12 H 2.208380 2.591305 3.612252 3.174079 4.390713 13 H 2.924100 2.563625 3.610760 3.705339 4.369274 14 C 2.884498 3.731690 2.267172 2.354099 2.685177 15 H 3.704556 4.368585 2.419902 2.923515 2.563721 16 H 3.172610 4.389219 2.417314 2.207966 2.592423 11 12 13 14 15 11 C 0.000000 12 H 1.082548 0.000000 13 H 1.083153 1.816562 0.000000 14 C 1.343962 2.131992 2.129845 0.000000 15 H 2.129847 3.095316 2.502327 1.083146 0.000000 16 H 2.131990 2.510107 3.095326 1.082536 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079179 3.6792291 2.3651759 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 143.2276353883 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000402 0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103400787307 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=9.23D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-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=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812414 -0.002651977 0.000419111 2 1 0.000156678 0.000227145 -0.000408335 3 6 -0.000801611 0.002658237 0.000424585 4 1 0.000153991 -0.000228209 -0.000407812 5 6 -0.017506088 0.007348749 0.007304597 6 1 0.000294421 0.000180225 -0.000528474 7 1 -0.001536638 0.000620883 0.000828167 8 6 -0.017530909 -0.007223827 0.007290764 9 1 0.000293264 -0.000181435 -0.000528550 10 1 -0.001540398 -0.000610436 0.000828366 11 6 0.019256625 -0.002157815 -0.007596702 12 1 0.000077710 0.000092966 -0.000105324 13 1 0.000077386 0.000086764 0.000088393 14 6 0.019262027 0.002020632 -0.007591138 15 1 0.000076607 -0.000087888 0.000088547 16 1 0.000079350 -0.000094015 -0.000106195 ------------------------------------------------------------------- Cartesian Forces: Max 0.019262027 RMS 0.005979849 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 = 0.000006170 at pt 34 Maximum DWI gradient std dev = 0.007659610 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04468 # 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 -1.235183 -0.721111 -0.275311 2 1 0 -1.808551 -1.204000 -1.067723 3 6 0 -1.230161 0.729232 -0.275119 4 1 0 -1.800135 1.216298 -1.067419 5 6 0 -0.432547 1.442388 0.544032 6 1 0 0.005165 1.036486 1.449775 7 1 0 -0.291597 2.508481 0.439890 8 6 0 -0.442519 -1.439997 0.543618 9 1 0 -0.001911 -1.037399 1.449423 10 1 0 -0.308819 -2.506981 0.439091 11 6 0 1.572584 0.665103 -0.284430 12 1 0 1.995813 1.250150 0.521839 13 1 0 1.303800 1.248240 -1.156511 14 6 0 1.568210 -0.674958 -0.284243 15 1 0 1.295603 -1.256574 -1.156146 16 1 0 1.987408 -1.262533 0.522280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090802 0.000000 3 C 1.450352 2.167981 0.000000 4 H 2.167985 2.420313 1.090799 0.000000 5 C 2.448729 3.390355 1.347511 2.125603 0.000000 6 H 2.757450 3.827158 2.143757 3.102854 1.084766 7 H 3.439787 4.284456 2.134916 2.493473 1.080402 8 C 1.347501 2.125596 2.448727 3.390349 2.882402 9 H 2.143760 3.102858 2.757468 3.827173 2.674794 10 H 2.134912 2.493480 3.439773 4.284436 3.952699 11 C 3.131330 3.941976 2.803494 3.506012 2.304577 12 H 3.867900 4.798202 3.363540 4.115350 2.436058 13 H 3.331859 3.963344 2.732613 3.105377 2.438123 14 C 2.803787 3.506600 3.130928 3.941568 3.028568 15 H 2.732666 3.105858 3.331533 3.963150 3.627879 16 H 3.363686 4.115926 3.867263 4.797627 3.629498 6 7 8 9 10 6 H 0.000000 7 H 1.809614 0.000000 8 C 2.674792 3.952723 0.000000 9 H 2.073898 3.698154 1.084759 0.000000 10 H 3.698138 5.015491 1.080396 1.809595 0.000000 11 C 2.366895 2.719900 3.029480 2.895478 3.758361 12 H 2.206670 2.611964 3.630816 3.175562 4.408424 13 H 2.919592 2.584956 3.628592 3.704041 4.387273 14 C 2.894644 3.757331 2.305140 2.366905 2.720801 15 H 3.703265 4.386590 2.438013 2.919001 2.585047 16 H 3.174118 4.406949 2.436492 2.206280 2.613088 11 12 13 14 15 11 C 0.000000 12 H 1.082345 0.000000 13 H 1.082968 1.815419 0.000000 14 C 1.340068 2.130411 2.128251 0.000000 15 H 2.128250 3.096706 2.504827 1.082962 0.000000 16 H 2.130408 2.512697 3.096714 1.082335 1.815418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797679 3.6249370 2.3386466 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 142.9307063981 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000421 0.000001 -0.000025 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100220608746 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-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=3.23D-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 -0.001066775 -0.002054506 0.000272899 2 1 0.000083841 0.000211156 -0.000346003 3 6 -0.001059866 0.002062178 0.000277681 4 1 0.000081464 -0.000211778 -0.000345632 5 6 -0.016854687 0.007101951 0.007174942 6 1 0.000088613 0.000288970 -0.000377856 7 1 -0.001748773 0.000644906 0.000895916 8 6 -0.016879716 -0.006982664 0.007161536 9 1 0.000087094 -0.000288933 -0.000378172 10 1 -0.001752792 -0.000633076 0.000896009 11 6 0.018869679 -0.001514504 -0.007407138 12 1 0.000331086 0.000080612 -0.000196741 13 1 0.000309270 0.000072991 -0.000014434 14 6 0.018870800 0.001381545 -0.007401565 15 1 0.000308476 -0.000075643 -0.000014161 16 1 0.000332285 -0.000083204 -0.000197279 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870800 RMS 0.005805447 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= -0.0001515775 Current lowest Hessian eigenvalue = 0.0000210147 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005493241 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30591 # 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 -1.236260 -0.722967 -0.275037 2 1 0 -1.807973 -1.201702 -1.071499 3 6 0 -1.231232 0.731096 -0.274840 4 1 0 -1.799583 1.213995 -1.071192 5 6 0 -0.448695 1.449106 0.550829 6 1 0 0.005605 1.040068 1.446589 7 1 0 -0.312716 2.515963 0.450407 8 6 0 -0.458691 -1.446602 0.550402 9 1 0 -0.001490 -1.040978 1.446232 10 1 0 -0.329985 -2.514321 0.449608 11 6 0 1.590716 0.663641 -0.291521 12 1 0 2.000817 1.251233 0.519404 13 1 0 1.308243 1.249261 -1.157372 14 6 0 1.586344 -0.673623 -0.291329 15 1 0 1.300035 -1.257632 -1.157004 16 1 0 1.992423 -1.263653 0.519839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091053 0.000000 3 C 1.454072 2.168642 0.000000 4 H 2.168644 2.415712 1.091051 0.000000 5 C 2.453612 3.392104 1.345225 2.123941 0.000000 6 H 2.759441 3.828233 2.142089 3.102930 1.084475 7 H 3.445268 4.286378 2.134340 2.494225 1.080166 8 C 1.345217 2.123936 2.453612 3.392099 2.895725 9 H 2.142091 3.102932 2.759456 3.828246 2.683702 10 H 2.134337 2.494230 3.445258 4.286361 3.966496 11 C 3.148769 3.954613 2.822803 3.522060 2.342159 12 H 3.873921 4.801536 3.368606 4.120003 2.457693 13 H 3.338067 3.965526 2.737935 3.109220 2.458601 14 C 2.823082 3.522630 3.148371 3.954212 3.058855 15 H 2.737978 3.109687 3.337748 3.965342 3.647079 16 H 3.368763 4.120584 3.873305 4.800982 3.649532 6 7 8 9 10 6 H 0.000000 7 H 1.808860 0.000000 8 C 2.683700 3.966514 0.000000 9 H 2.081058 3.706799 1.084470 0.000000 10 H 3.706787 5.030314 1.080162 1.808842 0.000000 11 C 2.382289 2.757645 3.059743 2.908717 3.786530 12 H 2.210234 2.637563 3.650815 3.181583 4.429098 13 H 2.919116 2.610937 3.647769 3.706663 4.408029 14 C 2.907891 3.785507 2.342685 2.382285 2.758527 15 H 3.705896 4.407352 2.458467 2.918517 2.611021 16 H 3.180164 4.427639 2.458122 2.209859 2.638690 11 12 13 14 15 11 C 0.000000 12 H 1.082149 0.000000 13 H 1.082793 1.814178 0.000000 14 C 1.337272 2.129354 2.127171 0.000000 15 H 2.127169 3.097715 2.506906 1.082789 0.000000 16 H 2.129351 2.514900 3.097721 1.082140 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516853 3.5696837 2.3116793 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 142.6156780882 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000435 0.000001 0.000005 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971602045018E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-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=6.90D-06 Max=6.90D-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 -0.001211419 -0.001546375 0.000202603 2 1 0.000024434 0.000192022 -0.000281607 3 6 -0.001207506 0.001554828 0.000206778 4 1 0.000022350 -0.000192267 -0.000281335 5 6 -0.015778924 0.006560624 0.006758175 6 1 -0.000076802 0.000367301 -0.000242462 7 1 -0.001861963 0.000627368 0.000909747 8 6 -0.015802840 -0.006449717 0.006745948 9 1 -0.000078651 -0.000366266 -0.000242913 10 1 -0.001865817 -0.000614765 0.000909701 11 6 0.017910336 -0.001048149 -0.006986938 12 1 0.000524474 0.000067451 -0.000262903 13 1 0.000484161 0.000058732 -0.000095004 14 6 0.017909401 0.000922949 -0.006981915 15 1 0.000483406 -0.000062514 -0.000094661 16 1 0.000525359 -0.000071223 -0.000263213 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910336 RMS 0.005466918 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004119393 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 = 1.56717 # 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 -1.237538 -0.724432 -0.274810 2 1 0 -1.807992 -1.199483 -1.074735 3 6 0 -1.232506 0.732570 -0.274610 4 1 0 -1.799626 1.211775 -1.074425 5 6 0 -0.464606 1.455611 0.557568 6 1 0 0.004222 1.044714 1.444589 7 1 0 -0.336031 2.523600 0.461510 8 6 0 -0.474625 -1.452995 0.557129 9 1 0 -0.002895 -1.045609 1.444226 10 1 0 -0.353347 -2.521801 0.460710 11 6 0 1.608830 0.662555 -0.298556 12 1 0 2.008118 1.252150 0.516055 13 1 0 1.314812 1.250102 -1.159044 14 6 0 1.604457 -0.672663 -0.298359 15 1 0 1.306595 -1.258523 -1.158671 16 1 0 1.999733 -1.264621 0.516486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091317 0.000000 3 C 1.457010 2.168920 0.000000 4 H 2.168922 2.411273 1.091315 0.000000 5 C 2.458224 3.393911 1.343496 2.122531 0.000000 6 H 2.761916 3.829822 2.140695 3.102774 1.084178 7 H 3.450303 4.288131 2.133853 2.494412 1.079981 8 C 1.343490 2.122527 2.458224 3.393906 2.908624 9 H 2.140697 3.102776 2.761930 3.829834 2.693593 10 H 2.133851 2.494415 3.450296 4.288117 3.980146 11 C 3.166403 3.967911 2.842300 3.538529 2.379290 12 H 3.881575 4.806643 3.375909 4.126763 2.481428 13 H 3.345914 3.969821 2.745705 3.115823 2.480992 14 C 2.842564 3.539083 3.166008 3.967514 3.089204 15 H 2.745737 3.116277 3.345601 3.969644 3.667309 16 H 3.376074 4.127348 3.880976 4.806107 3.670738 6 7 8 9 10 6 H 0.000000 7 H 1.808126 0.000000 8 C 2.693591 3.980158 0.000000 9 H 2.090336 3.716983 1.084173 0.000000 10 H 3.716975 5.045430 1.079977 1.808110 0.000000 11 C 2.399868 2.797083 3.090070 2.924512 3.816640 12 H 2.218288 2.667320 3.671990 3.191453 4.452222 13 H 2.922111 2.640696 3.667979 3.712635 4.430982 14 C 2.923697 3.815625 2.379781 2.399848 2.797944 15 H 3.711878 4.430312 2.480833 2.921501 2.640771 16 H 3.190057 4.450779 2.481851 2.217924 2.668445 11 12 13 14 15 11 C 0.000000 12 H 1.081963 0.000000 13 H 1.082634 1.812907 0.000000 14 C 1.335225 2.128642 2.126428 0.000000 15 H 2.126425 3.098439 2.508638 1.082632 0.000000 16 H 2.128639 2.516785 3.098443 1.081956 1.812906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242487 3.5140434 2.2845694 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 142.2892100772 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942816586140E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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=2.92D-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=6.21D-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=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.32D-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 -0.001286037 -0.001144907 0.000183433 2 1 -0.000019174 0.000172577 -0.000224360 3 6 -0.001284231 0.001153738 0.000187067 4 1 -0.000020996 -0.000172532 -0.000224149 5 6 -0.014519408 0.005885292 0.006201237 6 1 -0.000195644 0.000413613 -0.000133188 7 1 -0.001888388 0.000581207 0.000882555 8 6 -0.014541486 -0.005783878 0.006190498 9 1 -0.000197724 -0.000411878 -0.000133705 10 1 -0.001891844 -0.000568386 0.000882386 11 6 0.016670070 -0.000727776 -0.006454237 12 1 0.000654989 0.000055182 -0.000302753 13 1 0.000598207 0.000045867 -0.000151132 14 6 0.016668477 0.000611983 -0.006449975 15 1 0.000597525 -0.000050358 -0.000150759 16 1 0.000655664 -0.000059742 -0.000302918 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670070 RMS 0.005051473 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252853 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82844 # 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 -1.238994 -0.725590 -0.274585 2 1 0 -1.808495 -1.197330 -1.077515 3 6 0 -1.233961 0.733738 -0.274381 4 1 0 -1.800151 1.209625 -1.077203 5 6 0 -0.480308 1.461849 0.564206 6 1 0 0.001344 1.050210 1.443611 7 1 0 -0.361081 2.531203 0.472948 8 6 0 -0.490351 -1.459123 0.563756 9 1 0 -0.005801 -1.051081 1.443241 10 1 0 -0.378441 -2.529234 0.472144 11 6 0 1.626919 0.661726 -0.305523 12 1 0 2.017364 1.252928 0.511977 13 1 0 1.323119 1.250793 -1.161385 14 6 0 1.622545 -0.671960 -0.305322 15 1 0 1.314892 -1.259276 -1.161008 16 1 0 2.008986 -1.265462 0.512406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091588 0.000000 3 C 1.459337 2.168903 0.000000 4 H 2.168905 2.406969 1.091587 0.000000 5 C 2.462533 3.395668 1.342150 2.121279 0.000000 6 H 2.764798 3.831844 2.139540 3.102467 1.083876 7 H 3.454886 4.289627 2.133377 2.494084 1.079843 8 C 1.342145 2.121276 2.462533 3.395664 2.920989 9 H 2.139541 3.102468 2.764811 3.831856 2.704196 10 H 2.133375 2.494086 3.454881 4.289615 3.993444 11 C 3.184189 3.981724 2.861956 3.555346 2.415995 12 H 3.890640 4.813257 3.385119 4.135310 2.506939 13 H 3.355135 3.975845 2.755500 3.124675 2.504907 14 C 2.862207 3.555887 3.183798 3.981332 3.119489 15 H 2.755522 3.125116 3.354827 3.975674 3.688310 16 H 3.385291 4.135898 3.890057 4.812737 3.692898 6 7 8 9 10 6 H 0.000000 7 H 1.807451 0.000000 8 C 2.704194 3.993452 0.000000 9 H 2.101303 3.728330 1.083873 0.000000 10 H 3.728325 5.060467 1.079840 1.807436 0.000000 11 C 2.419273 2.837799 3.120333 2.942390 3.848177 12 H 2.230106 2.700465 3.694122 3.204513 4.477300 13 H 2.928025 2.673392 3.688961 3.721388 4.455595 14 C 2.941586 3.847171 2.416454 2.419239 2.838638 15 H 3.720641 4.454933 2.504726 2.927403 2.673454 16 H 3.203140 4.475873 2.507355 2.229749 2.701583 11 12 13 14 15 11 C 0.000000 12 H 1.081792 0.000000 13 H 1.082494 1.811663 0.000000 14 C 1.333693 2.128157 2.125906 0.000000 15 H 2.125903 3.098953 2.510082 1.082492 0.000000 16 H 2.128154 2.518403 3.098956 1.081786 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978102 3.4583779 2.2574967 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 141.9560525889 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000445 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916161941628E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-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=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001322107 -0.000838835 0.000192819 2 1 -0.000048490 0.000153882 -0.000177261 3 6 -0.001321682 0.000847831 0.000195965 4 1 -0.000050079 -0.000153632 -0.000177085 5 6 -0.013204051 0.005172114 0.005593017 6 1 -0.000274298 0.000431790 -0.000050506 7 1 -0.001844848 0.000517801 0.000827188 8 6 -0.013223940 -0.005080405 0.005583822 9 1 -0.000276500 -0.000429608 -0.000051037 10 1 -0.001847791 -0.000505264 0.000826928 11 6 0.015316087 -0.000510252 -0.005877579 12 1 0.000731574 0.000044182 -0.000320608 13 1 0.000660005 0.000034917 -0.000185623 14 6 0.015314584 0.000404427 -0.005874101 15 1 0.000659419 -0.000039761 -0.000185252 16 1 0.000732117 -0.000049187 -0.000320685 ------------------------------------------------------------------- Cartesian Forces: Max 0.015316087 RMS 0.004608425 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 = 0.000000531 at pt 34 Maximum DWI gradient std dev = 0.002727464 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08974 # 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 -1.240630 -0.726508 -0.274331 2 1 0 -1.809383 -1.195235 -1.079926 3 6 0 -1.235597 0.734667 -0.274123 4 1 0 -1.801061 1.207534 -1.079612 5 6 0 -0.495834 1.467790 0.570724 6 1 0 -0.002777 1.056351 1.443506 7 1 0 -0.387412 2.538616 0.484507 8 6 0 -0.505899 -1.464957 0.570263 9 1 0 -0.009955 -1.057190 1.443129 10 1 0 -0.404814 -2.536470 0.483699 11 6 0 1.644997 0.661078 -0.312420 12 1 0 2.028260 1.253583 0.507326 13 1 0 1.332829 1.251359 -1.164270 14 6 0 1.640622 -0.671436 -0.312215 15 1 0 1.324593 -1.259913 -1.163887 16 1 0 2.019890 -1.266191 0.507754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091865 0.000000 3 C 1.461184 2.168657 0.000000 4 H 2.168658 2.402783 1.091863 0.000000 5 C 2.466533 3.397317 1.341076 2.120132 0.000000 6 H 2.768001 3.834211 2.138592 3.102064 1.083576 7 H 3.459025 4.290815 2.132878 2.493321 1.079748 8 C 1.341072 2.120128 2.466535 3.397313 2.932765 9 H 2.138593 3.102065 2.768014 3.834222 2.715271 10 H 2.132876 2.493321 3.459022 4.290805 4.006240 11 C 3.202138 3.995961 2.881788 3.572466 2.452322 12 H 3.900948 4.821160 3.395983 4.145382 2.533960 13 H 3.365508 3.983269 2.766974 3.135339 2.530030 14 C 2.882028 3.572993 3.201752 3.995574 3.149653 15 H 2.766984 3.135768 3.365205 3.983103 3.709878 16 H 3.396160 4.145973 3.900379 4.820654 3.715842 6 7 8 9 10 6 H 0.000000 7 H 1.806858 0.000000 8 C 2.715268 4.006244 0.000000 9 H 2.113553 3.740488 1.083573 0.000000 10 H 3.740485 5.075116 1.079746 1.806845 0.000000 11 C 2.440221 2.879397 3.150478 2.961969 3.880702 12 H 2.245094 2.736294 3.717040 3.220204 4.503877 13 H 2.936387 2.708270 3.710512 3.732425 4.481390 14 C 2.961177 3.879707 2.452753 2.440172 2.880215 15 H 3.731688 4.480736 2.529827 2.935753 2.708318 16 H 3.218853 4.502466 2.534369 2.244744 2.737403 11 12 13 14 15 11 C 0.000000 12 H 1.081636 0.000000 13 H 1.082372 1.810487 0.000000 14 C 1.332521 2.127818 2.125530 0.000000 15 H 2.125526 3.099317 2.511286 1.082370 0.000000 16 H 2.127815 2.519788 3.099318 1.081631 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725734 3.4028953 2.2305609 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 141.6194357817 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891770309305E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=3.97D-05 Max=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-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=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.68D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001339674 -0.000610317 0.000215434 2 1 -0.000066280 0.000136218 -0.000140231 3 6 -0.001340085 0.000619377 0.000218150 4 1 -0.000067670 -0.000135835 -0.000140079 5 6 -0.011901105 0.004473571 0.004983090 6 1 -0.000322590 0.000427443 0.000009603 7 1 -0.001748696 0.000446248 0.000754497 8 6 -0.011918674 -0.004391331 0.004975345 9 1 -0.000324808 -0.000425000 0.000009099 10 1 -0.001751092 -0.000434358 0.000754174 11 6 0.013942893 -0.000361606 -0.005296108 12 1 0.000766338 0.000034504 -0.000322065 13 1 0.000681652 0.000025913 -0.000202910 14 6 0.013941807 0.000265701 -0.005293340 15 1 0.000681179 -0.000030839 -0.000202556 16 1 0.000766803 -0.000039690 -0.000322102 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942893 RMS 0.004165253 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442707 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35104 # 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 -1.242463 -0.727237 -0.274026 2 1 0 -1.810575 -1.193193 -1.082052 3 6 0 -1.237430 0.735408 -0.273814 4 1 0 -1.802274 1.205500 -1.081735 5 6 0 -0.511208 1.473419 0.577113 6 1 0 -0.007972 1.062946 1.444154 7 1 0 -0.414594 2.545716 0.496011 8 6 0 -0.521296 -1.470480 0.576643 9 1 0 -0.015184 -1.063746 1.443769 10 1 0 -0.432034 -2.543386 0.495198 11 6 0 1.663093 0.660559 -0.319248 12 1 0 2.040581 1.254128 0.502223 13 1 0 1.343675 1.251821 -1.167588 14 6 0 1.658718 -0.671041 -0.319039 15 1 0 1.335432 -1.260454 -1.167200 16 1 0 2.032217 -1.266819 0.502651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092142 0.000000 3 C 1.462653 2.168235 0.000000 4 H 2.168237 2.398707 1.092140 0.000000 5 C 2.470234 3.398824 1.340200 2.119059 0.000000 6 H 2.771437 3.836830 2.137818 3.101606 1.083280 7 H 3.462736 4.291676 2.132347 2.492212 1.079691 8 C 1.340197 2.119056 2.470236 3.398821 2.943916 9 H 2.137820 3.101606 2.771450 3.836840 2.726599 10 H 2.132346 2.492211 3.462734 4.291668 4.018420 11 C 3.220291 4.010566 2.901845 3.589863 2.488331 12 H 3.912383 4.830187 3.408322 4.156780 2.562289 13 H 3.376867 3.991830 2.779860 3.147461 2.556106 14 C 2.902074 3.590379 3.219910 4.010184 3.179682 15 H 2.779860 3.147878 3.376570 3.991670 3.731859 16 H 3.408505 4.157374 3.911829 4.829695 3.739447 6 7 8 9 10 6 H 0.000000 7 H 1.806356 0.000000 8 C 2.726596 4.018422 0.000000 9 H 2.126704 3.753131 1.083277 0.000000 10 H 3.753129 5.089131 1.079689 1.806346 0.000000 11 C 2.462511 2.921514 3.180488 2.982963 3.913839 12 H 2.262820 2.774188 3.740620 3.238088 4.531554 13 H 2.946833 2.744674 3.732477 3.745335 4.507948 14 C 2.982183 3.912858 2.488736 2.462449 2.922310 15 H 3.744609 4.507304 2.555884 2.946187 2.744707 16 H 3.236758 4.530160 2.562691 2.262475 2.775286 11 12 13 14 15 11 C 0.000000 12 H 1.081497 0.000000 13 H 1.082266 1.809406 0.000000 14 C 1.331608 2.127573 2.125250 0.000000 15 H 2.125247 3.099569 2.512289 1.082265 0.000000 16 H 2.127570 2.520960 3.099570 1.081493 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486554 3.3477005 2.2038108 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 141.2814881809 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869663578717E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.08D-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 -0.001349963 -0.000442114 0.000241873 2 1 -0.000075381 0.000119571 -0.000111905 3 6 -0.001350841 0.000451221 0.000244209 4 1 -0.000076587 -0.000119111 -0.000111759 5 6 -0.010646696 0.003815493 0.004397498 6 1 -0.000349553 0.000406216 0.000052219 7 1 -0.001615789 0.000373309 0.000672824 8 6 -0.010661901 -0.003742276 0.004391071 9 1 -0.000351711 -0.000403657 0.000051739 10 1 -0.001617656 -0.000362304 0.000672481 11 6 0.012603147 -0.000258676 -0.004731752 12 1 0.000770533 0.000026162 -0.000312277 13 1 0.000674613 0.000018706 -0.000207328 14 6 0.012602580 0.000172331 -0.004729596 15 1 0.000674253 -0.000023531 -0.000207010 16 1 0.000770951 -0.000031340 -0.000312287 ------------------------------------------------------------------- Cartesian Forces: Max 0.012603147 RMS 0.003736986 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327057 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61234 # 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 -1.244523 -0.727814 -0.273655 2 1 0 -1.812005 -1.191207 -1.083968 3 6 0 -1.239492 0.736000 -0.273441 4 1 0 -1.803724 1.203523 -1.083649 5 6 0 -0.526452 1.478721 0.583374 6 1 0 -0.014141 1.069817 1.445470 7 1 0 -0.442219 2.552403 0.507316 8 6 0 -0.536561 -1.475677 0.582895 9 1 0 -0.021389 -1.070572 1.445077 10 1 0 -0.459693 -2.549886 0.506496 11 6 0 1.681241 0.660135 -0.326010 12 1 0 2.054159 1.254571 0.496759 13 1 0 1.355452 1.252196 -1.171249 14 6 0 1.676866 -0.670741 -0.325798 15 1 0 1.347203 -1.260913 -1.170856 16 1 0 2.045803 -1.267353 0.497186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092417 0.000000 3 C 1.463823 2.167683 0.000000 4 H 2.167685 2.394744 1.092416 0.000000 5 C 2.473646 3.400175 1.339475 2.118047 0.000000 6 H 2.775015 3.839609 2.137188 3.101116 1.082993 7 H 3.466040 4.292215 2.131794 2.490851 1.079663 8 C 1.339473 2.118044 2.473648 3.400173 2.954416 9 H 2.137190 3.101117 2.775027 3.839619 2.737977 10 H 2.131792 2.490850 3.466040 4.292208 4.029894 11 C 3.238710 4.025511 2.922192 3.607529 2.524078 12 H 3.924881 4.840222 3.422026 4.169359 2.591775 13 H 3.389099 4.001327 2.793968 3.160765 2.582940 14 C 2.922412 3.608036 3.238334 4.025134 3.209578 15 H 2.793959 3.161171 3.388806 4.001173 3.754131 16 H 3.422213 4.169955 3.924341 4.839744 3.763621 6 7 8 9 10 6 H 0.000000 7 H 1.805948 0.000000 8 C 2.737973 4.029894 0.000000 9 H 2.140401 3.765958 1.082991 0.000000 10 H 3.765957 5.102319 1.079662 1.805938 0.000000 11 C 2.486021 2.963814 3.210366 3.005170 3.947265 12 H 2.282991 2.813607 3.764772 3.257836 4.559982 13 H 2.959098 2.782039 3.754734 3.759801 4.534910 14 C 3.004403 3.946297 2.524461 2.485947 2.964588 15 H 3.759085 4.534278 2.582699 2.958442 2.782056 16 H 3.256528 4.558606 2.592171 2.282653 2.814691 11 12 13 14 15 11 C 0.000000 12 H 1.081374 0.000000 13 H 1.082176 1.808437 0.000000 14 C 1.330884 2.127387 2.125037 0.000000 15 H 2.125035 3.099740 2.513123 1.082175 0.000000 16 H 2.127385 2.521938 3.099740 1.081370 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261284 3.2928331 2.1772655 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 140.9435926518 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849793743224E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.60D-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 -0.001358197 -0.000319568 0.000266581 2 1 -0.000078337 0.000103824 -0.000090607 3 6 -0.001359306 0.000328691 0.000268570 4 1 -0.000079385 -0.000103333 -0.000090473 5 6 -0.009459455 0.003208916 0.003849198 6 1 -0.000362039 0.000373073 0.000081884 7 1 -0.001459753 0.000303659 0.000588259 8 6 -0.009472379 -0.003144097 0.003843864 9 1 -0.000364049 -0.000370467 0.000081478 10 1 -0.001461144 -0.000293732 0.000587905 11 6 0.011325595 -0.000186386 -0.004196410 12 1 0.000753220 0.000019158 -0.000295295 13 1 0.000648179 0.000013093 -0.000202594 14 6 0.011325514 0.000109057 -0.004194748 15 1 0.000647928 -0.000017694 -0.000202317 16 1 0.000753608 -0.000024193 -0.000295297 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325595 RMS 0.003331631 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 = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87365 # 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 -1.246853 -0.728273 -0.273209 2 1 0 -1.813621 -1.189285 -1.085739 3 6 0 -1.241824 0.736474 -0.272991 4 1 0 -1.805360 1.201611 -1.085417 5 6 0 -0.541577 1.483680 0.589506 6 1 0 -0.021242 1.076792 1.447397 7 1 0 -0.469906 2.558602 0.518300 8 6 0 -0.551707 -1.480532 0.589019 9 1 0 -0.028528 -1.077497 1.446997 10 1 0 -0.487409 -2.555897 0.517473 11 6 0 1.699478 0.659782 -0.332709 12 1 0 2.068875 1.254921 0.490999 13 1 0 1.368004 1.252499 -1.175175 14 6 0 1.695104 -0.670513 -0.332495 15 1 0 1.359750 -1.261305 -1.174778 16 1 0 2.060527 -1.267801 0.491426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092686 0.000000 3 C 1.464755 2.167039 0.000000 4 H 2.167041 2.390911 1.092685 0.000000 5 C 2.476778 3.401365 1.338867 2.117091 0.000000 6 H 2.778645 3.842461 2.136673 3.100613 1.082720 7 H 3.468959 4.292455 2.131232 2.489330 1.079659 8 C 1.338865 2.117089 2.476780 3.401364 2.964230 9 H 2.136675 3.100613 2.778657 3.842471 2.749207 10 H 2.131230 2.489328 3.468959 4.292449 4.040582 11 C 3.257469 4.040789 2.942908 3.625470 2.559613 12 H 3.938416 4.851188 3.437033 4.183016 2.622308 13 H 3.402128 4.011614 2.809167 3.175040 2.610373 14 C 2.943121 3.625969 3.257099 4.040419 3.239348 15 H 2.809150 3.175437 3.401841 4.011466 3.776597 16 H 3.437225 4.183615 3.937889 4.850722 3.788300 6 7 8 9 10 6 H 0.000000 7 H 1.805625 0.000000 8 C 2.749203 4.040581 0.000000 9 H 2.154301 3.778691 1.082719 0.000000 10 H 3.778690 5.114529 1.079658 1.805617 0.000000 11 C 2.510688 3.005988 3.240118 3.028448 3.980688 12 H 2.305432 2.854074 3.789428 3.279208 4.588858 13 H 2.973005 2.819871 3.777185 3.775575 4.561961 14 C 3.027694 3.979736 2.559976 2.510604 3.006739 15 H 3.774869 4.561342 2.610116 2.972339 2.819872 16 H 3.277920 4.587502 2.622698 2.305099 2.855144 11 12 13 14 15 11 C 0.000000 12 H 1.081267 0.000000 13 H 1.082099 1.807585 0.000000 14 C 1.330302 2.127238 2.124871 0.000000 15 H 2.124869 3.099848 2.513817 1.082099 0.000000 16 H 2.127236 2.522736 3.099848 1.081264 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050480 3.2382953 2.1509293 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 140.6066589524 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832067606552E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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=6.81D-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 -0.001365890 -0.000230854 0.000286227 2 1 -0.000077179 0.000088895 -0.000074666 3 6 -0.001367073 0.000240015 0.000287927 4 1 -0.000078083 -0.000088402 -0.000074538 5 6 -0.008348735 0.002657309 0.003344016 6 1 -0.000364569 0.000332109 0.000102070 7 1 -0.001291894 0.000240341 0.000505128 8 6 -0.008359445 -0.002600290 0.003339631 9 1 -0.000366383 -0.000329520 0.000101725 10 1 -0.001292872 -0.000231566 0.000504787 11 6 0.010125228 -0.000134981 -0.003696200 12 1 0.000721212 0.000013457 -0.000274076 13 1 0.000609352 0.000008832 -0.000191630 14 6 0.010125553 0.000066046 -0.003694933 15 1 0.000609200 -0.000013133 -0.000191395 16 1 0.000721578 -0.000018259 -0.000274073 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125553 RMS 0.002953281 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 = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372636 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13496 # 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 -1.249501 -0.728636 -0.272679 2 1 0 -1.815388 -1.187443 -1.087418 3 6 0 -1.244474 0.736855 -0.272458 4 1 0 -1.807146 1.199781 -1.087093 5 6 0 -0.556589 1.488274 0.595511 6 1 0 -0.029267 1.083706 1.449903 7 1 0 -0.497297 2.564254 0.528862 8 6 0 -0.566737 -1.485023 0.595016 9 1 0 -0.036592 -1.084353 1.449496 10 1 0 -0.514824 -2.561363 0.528027 11 6 0 1.717840 0.659484 -0.339348 12 1 0 2.084644 1.255185 0.484992 13 1 0 1.381210 1.252742 -1.179300 14 6 0 1.713467 -0.670339 -0.339131 15 1 0 1.372953 -1.261641 -1.178898 16 1 0 2.076304 -1.268170 0.485419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092947 0.000000 3 C 1.465499 2.166339 0.000000 4 H 2.166340 2.387239 1.092946 0.000000 5 C 2.479631 3.402394 1.338352 2.116194 0.000000 6 H 2.782237 3.845302 2.136249 3.100109 1.082465 7 H 3.471513 4.292430 2.130675 2.487730 1.079672 8 C 1.338350 2.116192 2.479633 3.402393 2.973314 9 H 2.136251 3.100109 2.782248 3.845311 2.760090 10 H 2.130673 2.487727 3.471514 4.292425 4.050414 11 C 3.276650 4.056409 2.964079 3.643703 2.594972 12 H 3.952990 4.863040 3.453321 4.197684 2.653800 13 H 3.415912 4.022584 2.825371 3.190128 2.638275 14 C 2.964286 3.644194 3.276287 4.056046 3.268994 15 H 2.825348 3.190516 3.415632 4.022444 3.799170 16 H 3.453518 4.198286 3.952477 4.862588 3.813428 6 7 8 9 10 6 H 0.000000 7 H 1.805378 0.000000 8 C 2.760086 4.050413 0.000000 9 H 2.168071 3.791062 1.082463 0.000000 10 H 3.791061 5.125647 1.079671 1.805372 0.000000 11 C 2.536487 3.047748 3.269746 3.052697 4.013849 12 H 2.330039 2.895169 3.814534 3.302022 4.617914 13 H 2.988433 2.857739 3.799743 3.792459 4.588824 14 C 3.051957 4.012915 2.595317 2.536395 3.048477 15 H 3.791763 4.588219 2.638004 2.987759 2.857722 16 H 3.300755 4.616577 2.654186 2.329713 2.896223 11 12 13 14 15 11 C 0.000000 12 H 1.081176 0.000000 13 H 1.082033 1.806847 0.000000 14 C 1.329831 2.127110 2.124740 0.000000 15 H 2.124738 3.099911 2.514396 1.082033 0.000000 16 H 2.127108 2.523369 3.099910 1.081173 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): 4.0854683 3.1840715 2.1248008 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 140.2713298132 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816362579667E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-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=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-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 -0.001372130 -0.000166781 0.000298833 2 1 -0.000073567 0.000074754 -0.000062596 3 6 -0.001373302 0.000175978 0.000300288 4 1 -0.000074340 -0.000074276 -0.000062473 5 6 -0.007318898 0.002160937 0.002884158 6 1 -0.000359870 0.000286691 0.000115087 7 1 -0.001121388 0.000185076 0.000426518 8 6 -0.007327512 -0.002111087 0.002880573 9 1 -0.000361452 -0.000284160 0.000114800 10 1 -0.001122026 -0.000177471 0.000426201 11 6 0.009009056 -0.000098081 -0.003233926 12 1 0.000679505 0.000008969 -0.000250680 13 1 0.000563228 0.000005669 -0.000176670 14 6 0.009009687 0.000036891 -0.003232964 15 1 0.000563160 -0.000009628 -0.000176475 16 1 0.000679847 -0.000013480 -0.000250675 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009687 RMS 0.002603838 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 = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441035 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39626 # 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 -1.252522 -0.728922 -0.272062 2 1 0 -1.817285 -1.185703 -1.089050 3 6 0 -1.247498 0.737161 -0.271838 4 1 0 -1.809061 1.198052 -1.088722 5 6 0 -0.571481 1.492473 0.601386 6 1 0 -0.038227 1.090388 1.452965 7 1 0 -0.524059 2.569316 0.538923 8 6 0 -0.581645 -1.489121 0.600884 9 1 0 -0.045588 -1.090973 1.452551 10 1 0 -0.541605 -2.566244 0.538080 11 6 0 1.736360 0.659228 -0.345923 12 1 0 2.101402 1.255372 0.478778 13 1 0 1.394977 1.252936 -1.183565 14 6 0 1.731989 -0.670209 -0.345705 15 1 0 1.386719 -1.261932 -1.183159 16 1 0 2.093072 -1.268469 0.479205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093194 0.000000 3 C 1.466092 2.165617 0.000000 4 H 2.165618 2.383769 1.093193 0.000000 5 C 2.482201 3.403267 1.337915 2.115361 0.000000 6 H 2.785700 3.848049 2.135897 3.099616 1.082229 7 H 3.473720 4.292190 2.130139 2.486126 1.079696 8 C 1.337913 2.115359 2.482204 3.403266 2.981611 9 H 2.135898 3.099616 2.785710 3.848057 2.770422 10 H 2.130137 2.486123 3.473721 4.292186 4.059320 11 C 3.296337 4.072395 2.985795 3.662253 2.630176 12 H 3.968626 4.875760 3.470893 4.213319 2.686178 13 H 3.430431 4.034169 2.842525 3.205912 2.666531 14 C 2.985997 3.662737 3.295982 4.072040 3.298508 15 H 2.842497 3.206292 3.430157 4.034037 3.821766 16 H 3.471096 4.213925 3.968126 4.875321 3.838954 6 7 8 9 10 6 H 0.000000 7 H 1.805196 0.000000 8 C 2.770418 4.059319 0.000000 9 H 2.181374 3.802811 1.082228 0.000000 10 H 3.802810 5.135590 1.079695 1.805191 0.000000 11 C 2.563408 3.088832 3.299242 3.077833 4.046512 12 H 2.356751 2.936513 3.840039 3.326130 4.646908 13 H 3.005293 2.895258 3.822326 3.810282 4.615252 14 C 3.077107 4.045596 2.630504 2.563309 3.089540 15 H 3.809598 4.614662 2.666249 3.004613 2.895225 16 H 3.324883 4.645592 2.686560 2.356433 2.937551 11 12 13 14 15 11 C 0.000000 12 H 1.081099 0.000000 13 H 1.081977 1.806218 0.000000 14 C 1.329445 2.126994 2.124635 0.000000 15 H 2.124634 3.099940 2.514882 1.081978 0.000000 16 H 2.126992 2.523855 3.099939 1.081097 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): 4.0674502 3.1301439 2.0988802 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 139.9381255355 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802537225584E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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=6.34D-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=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-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 -0.001374533 -0.000120456 0.000303353 2 1 -0.000068851 0.000061453 -0.000053130 3 6 -0.001375652 0.000129671 0.000304601 4 1 -0.000069504 -0.000061000 -0.000053013 5 6 -0.006371792 0.001719083 0.002469809 6 1 -0.000349441 0.000239603 0.000122344 7 1 -0.000955558 0.000138541 0.000354620 8 6 -0.006378456 -0.001675779 0.002466890 9 1 -0.000350767 -0.000237163 0.000122111 10 1 -0.000955929 -0.000132074 0.000354335 11 6 0.007979436 -0.000071428 -0.002810482 12 1 0.000631764 0.000005557 -0.000226522 13 1 0.000513464 0.000003364 -0.000159402 14 6 0.007980276 0.000017333 -0.002809753 15 1 0.000513462 -0.000006964 -0.000159244 16 1 0.000632081 -0.000009741 -0.000226517 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980276 RMS 0.002283967 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496405 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65757 # 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 -1.255974 -0.729147 -0.271358 2 1 0 -1.819311 -1.184089 -1.090660 3 6 0 -1.250953 0.737409 -0.271131 4 1 0 -1.811105 1.196453 -1.090329 5 6 0 -0.586239 1.496243 0.607129 6 1 0 -0.048123 1.096673 1.456560 7 1 0 -0.549893 2.573759 0.548426 8 6 0 -0.596417 -1.492791 0.606620 9 1 0 -0.055520 -1.097189 1.456139 10 1 0 -0.567454 -2.570512 0.547575 11 6 0 1.755068 0.659006 -0.352432 12 1 0 2.119099 1.255492 0.472386 13 1 0 1.409229 1.253091 -1.187914 14 6 0 1.750700 -0.670114 -0.352212 15 1 0 1.400971 -1.262187 -1.187504 16 1 0 2.110778 -1.268705 0.472813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093425 0.000000 3 C 1.466564 2.164905 0.000000 4 H 2.164906 2.380556 1.093424 0.000000 5 C 2.484481 3.403989 1.337541 2.114600 0.000000 6 H 2.788946 3.850625 2.135600 3.099145 1.082015 7 H 3.475599 4.291790 2.129635 2.484582 1.079726 8 C 1.337540 2.114599 2.484483 3.403988 2.989051 9 H 2.135601 3.099145 2.788955 3.850633 2.779995 10 H 2.129634 2.484579 3.475600 4.291786 4.067235 11 C 3.316612 4.088786 3.008142 3.681159 2.665228 12 H 3.985356 4.889350 3.489768 4.229901 2.719369 13 H 3.445671 4.046330 2.860593 3.222310 2.695032 14 C 3.008340 3.681638 3.316265 4.088440 3.327870 15 H 2.860562 3.222685 3.445407 4.046206 3.844301 16 H 3.489976 4.230509 3.984869 4.888924 3.864825 6 7 8 9 10 6 H 0.000000 7 H 1.805066 0.000000 8 C 2.779990 4.067233 0.000000 9 H 2.193874 3.813687 1.082014 0.000000 10 H 3.813686 5.144302 1.079726 1.805061 0.000000 11 C 2.591428 3.129005 3.328588 3.103768 4.078469 12 H 2.385513 2.977772 3.865890 3.351394 4.675631 13 H 3.023506 2.932099 3.844846 3.828881 4.641028 14 C 3.103056 4.077572 2.665542 2.591323 3.129691 15 H 3.828207 4.640454 2.694740 3.022820 2.932049 16 H 3.350167 4.674336 2.719747 2.385203 2.978794 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.081930 1.805691 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515292 1.081930 0.000000 16 H 2.126882 2.524210 3.099942 1.081034 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): 4.0510622 3.0765043 2.0731725 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 139.6075419945 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790438727330E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=2.03D-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 -0.001370014 -0.000086815 0.000299528 2 1 -0.000064098 0.000049121 -0.000045237 3 6 -0.001371058 0.000096006 0.000300601 4 1 -0.000064642 -0.000048696 -0.000045126 5 6 -0.005507962 0.001331068 0.002099992 6 1 -0.000334097 0.000193201 0.000124651 7 1 -0.000800074 0.000100631 0.000290892 8 6 -0.005512851 -0.001293701 0.002097628 9 1 -0.000335161 -0.000190880 0.000124465 10 1 -0.000800243 -0.000095230 0.000290641 11 6 0.007036039 -0.000052107 -0.002425686 12 1 0.000580740 0.000003053 -0.000202584 13 1 0.000462668 0.000001710 -0.000141091 14 6 0.007037005 0.000004476 -0.002425132 15 1 0.000462718 -0.000004947 -0.000140966 16 1 0.000581029 -0.000006891 -0.000202578 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037005 RMS 0.001993589 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 = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91887 # 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 -1.259913 -0.729320 -0.270570 2 1 0 -1.821491 -1.182634 -1.092260 3 6 0 -1.254896 0.737609 -0.270341 4 1 0 -1.813301 1.195011 -1.091925 5 6 0 -0.600839 1.499548 0.612733 6 1 0 -0.058938 1.102395 1.460647 7 1 0 -0.574546 2.577566 0.557346 8 6 0 -0.611029 -1.495997 0.612218 9 1 0 -0.066366 -1.102836 1.460222 10 1 0 -0.592116 -2.574152 0.556486 11 6 0 1.773983 0.658811 -0.358863 12 1 0 2.137689 1.255552 0.465847 13 1 0 1.423898 1.253214 -1.192296 14 6 0 1.769618 -0.670046 -0.358642 15 1 0 1.415642 -1.262413 -1.191882 16 1 0 2.129378 -1.268888 0.466274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093634 0.000000 3 C 1.466938 2.164235 0.000000 4 H 2.164235 2.377659 1.093634 0.000000 5 C 2.486455 3.404569 1.337222 2.113922 0.000000 6 H 2.791888 3.852958 2.135347 3.098709 1.081825 7 H 3.477164 4.291290 2.129174 2.483156 1.079760 8 C 1.337221 2.113921 2.486457 3.404569 2.995563 9 H 2.135348 3.098709 2.791897 3.852965 2.788602 10 H 2.129173 2.483153 3.477165 4.291287 4.074097 11 C 3.337549 4.105633 3.031197 3.700473 2.700115 12 H 4.003215 4.903830 3.509967 4.247427 2.753297 13 H 3.461628 4.059053 2.879546 3.239277 2.723669 14 C 3.031391 3.700946 3.337210 4.105296 3.357049 15 H 2.879514 3.239647 3.461372 4.058940 3.866686 16 H 3.510181 4.248039 4.002742 4.903417 3.890986 6 7 8 9 10 6 H 0.000000 7 H 1.804975 0.000000 8 C 2.788598 4.074096 0.000000 9 H 2.205243 3.823452 1.081824 0.000000 10 H 3.823451 5.151747 1.079760 1.804971 0.000000 11 C 2.620493 3.168067 3.357749 3.130392 4.109542 12 H 2.416248 3.018660 3.892030 3.377666 4.703901 13 H 3.042969 2.967984 3.867216 3.848079 4.665971 14 C 3.129693 4.108664 2.700416 2.620383 3.168733 15 H 3.847417 4.665413 2.723368 3.042280 2.967919 16 H 3.376460 4.702627 2.753672 2.415946 3.019666 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805254 0.000000 14 C 1.328864 2.126779 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): 4.0363763 3.0231634 2.0476896 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 139.2801053433 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000179 0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779908638436E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-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 -0.001355462 -0.000062222 0.000287902 2 1 -0.000060084 0.000037944 -0.000038146 3 6 -0.001356431 0.000071325 0.000288825 4 1 -0.000060531 -0.000037543 -0.000038043 5 6 -0.004727166 0.000996485 0.001772936 6 1 -0.000314388 0.000149492 0.000122526 7 1 -0.000659061 0.000070677 0.000236105 8 6 -0.004730486 -0.000964458 0.001771031 9 1 -0.000315199 -0.000147316 0.000122379 10 1 -0.000659086 -0.000066238 0.000235889 11 6 0.006177024 -0.000038067 -0.002078746 12 1 0.000528557 0.000001278 -0.000179552 13 1 0.000412683 0.000000530 -0.000122669 14 6 0.006178044 -0.000003705 -0.002078323 15 1 0.000412768 -0.000003415 -0.000122571 16 1 0.000528818 -0.000004766 -0.000179545 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178044 RMS 0.001732135 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 = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508157 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18017 # 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 -1.264390 -0.729453 -0.269707 2 1 0 -1.823873 -1.181364 -1.093839 3 6 0 -1.259376 0.737771 -0.269475 4 1 0 -1.815699 1.193758 -1.093500 5 6 0 -0.615250 1.502354 0.618189 6 1 0 -0.070611 1.107404 1.465167 7 1 0 -0.597823 2.580729 0.565685 8 6 0 -0.625449 -1.498706 0.617668 9 1 0 -0.078066 -1.107764 1.464737 10 1 0 -0.615398 -2.577158 0.564818 11 6 0 1.793118 0.658637 -0.365203 12 1 0 2.157131 1.255562 0.459187 13 1 0 1.438919 1.253311 -1.196658 14 6 0 1.788757 -0.670002 -0.364981 15 1 0 1.430666 -1.262616 -1.196241 16 1 0 2.148831 -1.269027 0.459614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093819 0.000000 3 C 1.467232 2.163634 0.000000 4 H 2.163635 2.375136 1.093818 0.000000 5 C 2.488113 3.405019 1.336949 2.113336 0.000000 6 H 2.794448 3.854984 2.135128 3.098317 1.081660 7 H 3.478433 4.290754 2.128765 2.481896 1.079793 8 C 1.336948 2.113335 2.488114 3.405019 3.001077 9 H 2.135129 3.098317 2.794456 3.854990 2.796056 10 H 2.128764 2.481893 3.478434 4.290751 4.079861 11 C 3.359206 4.123001 3.055019 3.720260 2.734805 12 H 4.022235 4.919237 3.531512 4.265916 2.787882 13 H 3.478286 4.072350 2.899353 3.256797 2.752328 14 C 3.055211 3.720728 3.358877 4.122674 3.386001 15 H 2.899320 3.257164 3.478041 4.072249 3.888829 16 H 3.531731 4.266530 4.021776 4.918838 3.917377 6 7 8 9 10 6 H 0.000000 7 H 1.804912 0.000000 8 C 2.796052 4.079860 0.000000 9 H 2.215181 3.831896 1.081660 0.000000 10 H 3.831895 5.157917 1.079793 1.804909 0.000000 11 C 2.650497 3.205868 3.386684 3.157559 4.139596 12 H 2.448833 3.058951 3.918400 3.404783 4.731577 13 H 3.063541 3.002701 3.889344 3.867680 4.689938 14 C 3.156875 4.138738 2.735094 2.650383 3.206514 15 H 3.867030 4.689398 2.752020 3.062851 3.002621 16 H 3.403598 4.730325 2.788254 2.448539 3.059941 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804898 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124430 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): 4.0234578 2.9701567 2.0224492 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 138.9563838750 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770787722204E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=3.05D-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 -0.001328387 -0.000044098 0.000269838 2 1 -0.000057271 0.000028118 -0.000031373 3 6 -0.001329280 0.000053030 0.000270627 4 1 -0.000057631 -0.000027734 -0.000031278 5 6 -0.004028456 0.000714965 0.001486200 6 1 -0.000290893 0.000110142 0.000116465 7 1 -0.000535132 0.000047659 0.000190336 8 6 -0.004030436 -0.000687699 0.001484672 9 1 -0.000291472 -0.000108137 0.000116348 10 1 -0.000535058 -0.000044062 0.000190154 11 6 0.005399679 -0.000027833 -0.001768475 12 1 0.000476889 0.000000063 -0.000157924 13 1 0.000364759 -0.000000313 -0.000104801 14 6 0.005400703 -0.000008659 -0.001768150 15 1 0.000364866 -0.000002238 -0.000104724 16 1 0.000477121 -0.000003205 -0.000157915 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400703 RMS 0.001498640 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 = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463571 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44146 # 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 -1.269445 -0.729551 -0.268776 2 1 0 -1.826539 -1.180305 -1.095363 3 6 0 -1.264434 0.737903 -0.268542 4 1 0 -1.818380 1.192717 -1.095020 5 6 0 -0.629438 1.504637 0.623484 6 1 0 -0.083036 1.111580 1.470028 7 1 0 -0.619604 2.583259 0.573479 8 6 0 -0.639642 -1.500893 0.622957 9 1 0 -0.090513 -1.111855 1.469592 10 1 0 -0.637180 -2.579540 0.572603 11 6 0 1.812473 0.658480 -0.371434 12 1 0 2.177386 1.255531 0.452430 13 1 0 1.454226 1.253388 -1.200948 14 6 0 1.808116 -0.669976 -0.371210 15 1 0 1.445978 -1.262799 -1.200528 16 1 0 2.169096 -1.269129 0.452858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093974 0.000000 3 C 1.467463 2.163128 0.000000 4 H 2.163128 2.373036 1.093974 0.000000 5 C 2.489445 3.405349 1.336716 2.112849 0.000000 6 H 2.796564 3.856653 2.134938 3.097979 1.081520 7 H 3.479425 4.290238 2.128412 2.480838 1.079825 8 C 1.336715 2.112848 2.489446 3.405349 3.005547 9 H 2.134939 3.097979 2.796571 3.856658 2.802208 10 H 2.128411 2.480835 3.479425 4.290236 4.084501 11 C 3.381625 4.140968 3.079652 3.740599 2.769255 12 H 4.042441 4.935624 3.554415 4.285405 2.823044 13 H 3.495622 4.086249 2.919969 3.274882 2.780887 14 C 3.079841 3.741064 3.381306 4.140652 3.414678 15 H 2.919937 3.275245 3.495388 4.086162 3.910636 16 H 3.554640 4.286022 4.041995 4.935238 3.943943 6 7 8 9 10 6 H 0.000000 7 H 1.804867 0.000000 8 C 2.802205 4.084500 0.000000 9 H 2.223447 3.838857 1.081520 0.000000 10 H 3.838856 5.162828 1.079825 1.804864 0.000000 11 C 2.681275 3.242319 3.415344 3.185093 4.168547 12 H 2.483090 3.098494 3.944946 3.432564 4.758570 13 H 3.085028 3.036103 3.911135 3.887464 4.712834 14 C 3.184424 4.167709 2.769533 2.681157 3.242946 15 H 3.886827 4.712312 2.780575 3.084336 3.036009 16 H 3.431400 4.757341 2.823413 2.482804 3.099468 11 12 13 14 15 11 C 0.000000 12 H 1.080918 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 1.080916 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): 4.0123510 2.9175462 1.9974711 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 138.6369570732 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762920239160E-01 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=9.53D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-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 -0.001287448 -0.000030669 0.000247414 2 1 -0.000055790 0.000019808 -0.000024720 3 6 -0.001288261 0.000039337 0.000248087 4 1 -0.000056075 -0.000019433 -0.000024637 5 6 -0.003409956 0.000485664 0.001236729 6 1 -0.000264389 0.000076413 0.000107107 7 1 -0.000429430 0.000030430 0.000153014 8 6 -0.003410847 -0.000462597 0.001235508 9 1 -0.000264765 -0.000074595 0.000107017 10 1 -0.000429293 -0.000027552 0.000152859 11 6 0.004700729 -0.000020320 -0.001493387 12 1 0.000427057 -0.000000748 -0.000138050 13 1 0.000319690 -0.000000926 -0.000087916 14 6 0.004701703 -0.000011440 -0.001493127 15 1 0.000319811 -0.000001310 -0.000087858 16 1 0.000427262 -0.000002062 -0.000138041 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701703 RMS 0.001291766 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 = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400535 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70275 # 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 -1.275103 -0.729622 -0.267789 2 1 0 -1.829593 -1.179471 -1.096782 3 6 0 -1.270096 0.738012 -0.267551 4 1 0 -1.821446 1.191903 -1.096435 5 6 0 -0.643367 1.506391 0.628598 6 1 0 -0.096056 1.114848 1.475109 7 1 0 -0.639850 2.585178 0.580777 8 6 0 -0.653573 -1.502552 0.628067 9 1 0 -0.103548 -1.115033 1.474669 10 1 0 -0.657423 -2.581323 0.579894 11 6 0 1.832043 0.658337 -0.377532 12 1 0 2.198420 1.255467 0.445599 13 1 0 1.469745 1.253447 -1.205110 14 6 0 1.827690 -0.669965 -0.377308 15 1 0 1.461501 -1.262967 -1.204687 16 1 0 2.190142 -1.269204 0.446027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094099 0.000000 3 C 1.467643 2.162731 0.000000 4 H 2.162731 2.371388 1.094099 0.000000 5 C 2.490453 3.405573 1.336518 2.112466 0.000000 6 H 2.798199 3.857937 2.134770 3.097701 1.081405 7 H 3.480160 4.289788 2.128119 2.480005 1.079852 8 C 1.336517 2.112465 2.490454 3.405573 3.008960 9 H 2.134770 3.097700 2.798204 3.857941 2.806974 10 H 2.128119 2.480003 3.480161 4.289786 4.088028 11 C 3.404824 4.159620 3.105110 3.761582 2.803417 12 H 4.063849 4.953055 3.578680 4.305954 2.858707 13 H 3.513591 4.100787 2.941329 3.293560 2.809218 14 C 3.105299 3.762042 3.404516 4.159314 3.443035 15 H 2.941299 3.293922 3.513370 4.100714 3.932016 16 H 3.578911 4.306574 4.063417 4.952684 3.970646 6 7 8 9 10 6 H 0.000000 7 H 1.804830 0.000000 8 C 2.806971 4.088027 0.000000 9 H 2.229894 3.844246 1.081404 0.000000 10 H 3.844245 5.166531 1.079852 1.804828 0.000000 11 C 2.712608 3.277397 3.443684 3.212787 4.196367 12 H 2.518786 3.137226 3.971628 3.460826 4.784854 13 H 3.107171 3.068109 3.932499 3.907194 4.734611 14 C 3.212133 4.195550 2.803685 2.712487 3.278004 15 H 3.906570 4.734108 2.808902 3.106480 3.068002 16 H 3.459683 4.783646 2.859074 2.518508 3.138184 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081804 1.804387 0.000000 14 C 1.328309 2.126477 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): 4.0030627 2.8654169 1.9727722 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 138.3223486610 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756157688775E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-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 -0.001232736 -0.000020682 0.000223121 2 1 -0.000055487 0.000013105 -0.000018222 3 6 -0.001233472 0.000028992 0.000223687 4 1 -0.000055708 -0.000012732 -0.000018149 5 6 -0.002868623 0.000306683 0.001020998 6 1 -0.000235875 0.000049071 0.000095311 7 1 -0.000341724 0.000017901 0.000123020 8 6 -0.002868678 -0.000287284 0.001020022 9 1 -0.000236087 -0.000047453 0.000095242 10 1 -0.000341551 -0.000015614 0.000122892 11 6 0.004076377 -0.000014726 -0.001251671 12 1 0.000380074 -0.000001288 -0.000120172 13 1 0.000277914 -0.000001398 -0.000072248 14 6 0.004077286 -0.000012815 -0.001251464 15 1 0.000278039 -0.000000548 -0.000072204 16 1 0.000380252 -0.000001211 -0.000120163 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077286 RMS 0.001109831 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 = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334689 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96404 # 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 -1.281378 -0.729671 -0.266748 2 1 0 -1.833158 -1.178862 -1.098029 3 6 0 -1.276376 0.738103 -0.266508 4 1 0 -1.825022 1.191318 -1.097677 5 6 0 -0.657004 1.507634 0.633509 6 1 0 -0.109472 1.117196 1.480268 7 1 0 -0.658602 2.586533 0.587633 8 6 0 -0.667209 -1.503703 0.632973 9 1 0 -0.116974 -1.117289 1.479825 10 1 0 -0.676167 -2.582551 0.586743 11 6 0 1.851811 0.658205 -0.383474 12 1 0 2.220214 1.255377 0.438707 13 1 0 1.485387 1.253491 -1.209082 14 6 0 1.847463 -0.669967 -0.383249 15 1 0 1.477150 -1.263121 -1.208657 16 1 0 2.211946 -1.269257 0.439136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094194 0.000000 3 C 1.467783 2.162450 0.000000 4 H 2.162450 2.370194 1.094193 0.000000 5 C 2.491152 3.405704 1.336349 2.112185 0.000000 6 H 2.799347 3.858832 2.134620 3.097484 1.081312 7 H 3.480665 4.289434 2.127886 2.479402 1.079875 8 C 1.336349 2.112184 2.491153 3.405704 3.011354 9 H 2.134620 3.097484 2.799352 3.858836 2.810356 10 H 2.127885 2.479400 3.480666 4.289433 4.090498 11 C 3.428805 4.179043 3.131392 3.783305 2.837241 12 H 4.086469 4.971609 3.604309 4.327646 2.894817 13 H 3.532126 4.115995 2.963343 3.312867 2.837176 14 C 3.131579 3.783762 3.428507 4.178749 3.471037 15 H 2.963316 3.313228 3.531918 4.115936 3.952881 16 H 3.604545 4.328269 4.086052 4.971252 3.997472 6 7 8 9 10 6 H 0.000000 7 H 1.804797 0.000000 8 C 2.810354 4.090497 0.000000 9 H 2.234497 3.848073 1.081311 0.000000 10 H 3.848072 5.169115 1.079875 1.804795 0.000000 11 C 2.744238 3.311144 3.471668 3.240429 4.223091 12 H 2.555657 3.175175 3.998434 3.489401 4.810471 13 H 3.129658 3.098689 3.953348 3.926624 4.755263 14 C 3.239791 4.222294 2.837499 2.744113 3.311733 15 H 3.926015 4.754780 2.836857 3.128967 3.098570 16 H 3.488280 4.809285 2.895182 2.555386 3.176119 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804213 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): 3.9955472 2.8138703 1.9483591 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 138.0129423189 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750361794500E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=9.42D-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 -0.001165823 -0.000013264 0.000199396 2 1 -0.000055997 0.000007998 -0.000012066 3 6 -0.001166484 0.000021129 0.000199867 4 1 -0.000056166 -0.000007622 -0.000012005 5 6 -0.002400025 0.000174552 0.000835218 6 1 -0.000206506 0.000028321 0.000082089 7 1 -0.000270674 0.000009137 0.000098953 8 6 -0.002399495 -0.000158322 0.000834438 9 1 -0.000206594 -0.000026906 0.000082035 10 1 -0.000270485 -0.000007328 0.000098846 11 6 0.003522325 -0.000010451 -0.001041189 12 1 0.000336653 -0.000001672 -0.000104438 13 1 0.000239598 -0.000001801 -0.000057864 14 6 0.003523145 -0.000013353 -0.001041017 15 1 0.000239722 0.000000120 -0.000057832 16 1 0.000336808 -0.000000539 -0.000104429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523145 RMS 0.000950854 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 = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279559 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22533 # 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 -1.288269 -0.729701 -0.265653 2 1 0 -1.837364 -1.178463 -1.099027 3 6 0 -1.283270 0.738180 -0.265411 4 1 0 -1.829239 1.190947 -1.098671 5 6 0 -0.670324 1.508414 0.638184 6 1 0 -0.123064 1.118682 1.485352 7 1 0 -0.675964 2.587392 0.594083 8 6 0 -0.680525 -1.504393 0.637644 9 1 0 -0.130569 -1.118682 1.484905 10 1 0 -0.693519 -2.583293 0.593186 11 6 0 1.871761 0.658083 -0.389234 12 1 0 2.242770 1.255268 0.431759 13 1 0 1.501046 1.253523 -1.212795 14 6 0 1.867419 -0.669979 -0.389008 15 1 0 1.492817 -1.263262 -1.212367 16 1 0 2.234513 -1.269297 0.432189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094260 0.000000 3 C 1.467890 2.162280 0.000000 4 H 2.162280 2.369423 1.094259 0.000000 5 C 2.491574 3.405759 1.336206 2.111998 0.000000 6 H 2.800043 3.859367 2.134486 3.097326 1.081239 7 H 3.480973 4.289188 2.127707 2.479016 1.079894 8 C 1.336206 2.111997 2.491575 3.405759 3.012825 9 H 2.134486 3.097326 2.800047 3.859370 2.812456 10 H 2.127706 2.479014 3.480974 4.289187 4.092021 11 C 3.453550 4.199323 3.158476 3.805870 2.870688 12 H 4.110319 4.991376 3.631306 4.350587 2.931350 13 H 3.551132 4.131885 2.985889 3.332827 2.864602 14 C 3.158662 3.806323 3.453263 4.199041 3.498665 15 H 2.985866 3.333188 3.550938 4.131843 3.973149 16 H 3.631548 4.351213 4.109916 4.991033 4.024450 6 7 8 9 10 6 H 0.000000 7 H 1.804763 0.000000 8 C 2.812454 4.092020 0.000000 9 H 2.237377 3.850456 1.081239 0.000000 10 H 3.850455 5.170715 1.079894 1.804761 0.000000 11 C 2.775887 3.343659 3.499278 3.267815 4.248803 12 H 2.593430 3.212462 4.025391 3.518166 4.835535 13 H 3.152128 3.127841 3.973598 3.945518 4.774813 14 C 3.267193 4.248027 2.870937 2.775759 3.344231 15 H 3.944923 4.774350 2.864280 3.151438 3.127710 16 H 3.517067 4.834371 2.931711 2.593166 3.213391 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 1.328069 2.126293 2.124314 0.000000 15 H 2.124315 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): 3.9896986 2.7630143 1.9242241 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 137.7089127440 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745406480106E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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=9.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-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 -0.001089458 -0.000007782 0.000178120 2 1 -0.000056870 0.000004370 -0.000006484 3 6 -0.001090044 0.000015136 0.000178506 4 1 -0.000056998 -0.000003988 -0.000006433 5 6 -0.001998407 0.000083980 0.000675681 6 1 -0.000177441 0.000013801 0.000068456 7 1 -0.000214184 0.000003371 0.000079395 8 6 -0.001997516 -0.000070460 0.000675051 9 1 -0.000177446 -0.000012587 0.000068412 10 1 -0.000213992 -0.000001940 0.000079308 11 6 0.003033721 -0.000007049 -0.000859468 12 1 0.000297228 -0.000002004 -0.000090928 13 1 0.000204740 -0.000002199 -0.000044699 14 6 0.003034447 -0.000013462 -0.000859322 15 1 0.000204858 0.000000759 -0.000044675 16 1 0.000297362 0.000000054 -0.000090919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034447 RMS 0.000812665 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 = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247786 at pt 71 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48662 # 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 -1.295764 -0.729717 -0.264491 2 1 0 -1.842341 -1.178241 -1.099700 3 6 0 -1.290770 0.738247 -0.264246 4 1 0 -1.834225 1.190758 -1.099340 5 6 0 -0.683306 1.508808 0.642588 6 1 0 -0.136599 1.119434 1.490207 7 1 0 -0.692085 2.587844 0.600129 8 6 0 -0.693499 -1.504699 0.642043 9 1 0 -0.144102 -1.119341 1.489757 10 1 0 -0.709627 -2.583636 0.599224 11 6 0 1.891875 0.657968 -0.394786 12 1 0 2.266123 1.255145 0.424744 13 1 0 1.516592 1.253543 -1.216164 14 6 0 1.887537 -0.670000 -0.394559 15 1 0 1.508371 -1.263392 -1.215734 16 1 0 2.257877 -1.269328 0.425175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094301 0.000000 3 C 1.467972 2.162207 0.000000 4 H 2.162207 2.369013 1.094300 0.000000 5 C 2.491765 3.405754 1.336086 2.111891 0.000000 6 H 2.800355 3.859596 2.134366 3.097221 1.081184 7 H 3.481122 4.289044 2.127576 2.478816 1.079907 8 C 1.336085 2.111891 2.491766 3.405754 3.013524 9 H 2.134367 3.097221 2.800358 3.859599 2.813468 10 H 2.127575 2.478815 3.481122 4.289044 4.092758 11 C 3.479035 4.220537 3.186332 3.829371 2.903726 12 H 4.135427 5.012461 3.659696 4.374909 2.968321 13 H 3.570483 4.148442 3.008813 3.353441 2.891309 14 C 3.186517 3.829821 3.478760 4.220267 3.525919 15 H 3.008795 3.353802 3.570305 4.148416 3.992731 16 H 3.659944 4.375538 4.135039 5.012133 4.051649 6 7 8 9 10 6 H 0.000000 7 H 1.804725 0.000000 8 C 2.813466 4.092758 0.000000 9 H 2.238787 3.851616 1.081184 0.000000 10 H 3.851615 5.171510 1.079907 1.804724 0.000000 11 C 2.807285 3.375074 3.526514 3.294773 4.273624 12 H 2.631862 3.249283 4.052569 3.547057 4.860223 13 H 3.174187 3.155556 3.993161 3.963646 4.793290 14 C 3.294167 4.272868 2.903966 2.807153 3.375629 15 H 3.963067 4.792848 2.890986 3.173500 3.155413 16 H 3.545982 4.859080 2.968679 2.631603 3.250197 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081762 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 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853558 2.7129545 1.9003438 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 137.4102071546 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000175 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741178704374E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=1.53D-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=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-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 -0.001007067 -0.000003728 0.000160238 2 1 -0.000057693 0.000002007 -0.000001650 3 6 -0.001007581 0.000010528 0.000160549 4 1 -0.000057788 -0.000001620 -0.000001609 5 6 -0.001657009 0.000027961 0.000539074 6 1 -0.000149681 0.000004668 0.000055270 7 1 -0.000169814 -0.000000041 0.000063174 8 6 -0.001655946 -0.000016743 0.000538559 9 1 -0.000149634 -0.000003644 0.000055233 10 1 -0.000169630 0.000001176 0.000063102 11 6 0.002605324 -0.000004165 -0.000703790 12 1 0.000261948 -0.000002381 -0.000079679 13 1 0.000173221 -0.000002667 -0.000032578 14 6 0.002605952 -0.000013459 -0.000703662 15 1 0.000173332 0.000001445 -0.000032560 16 1 0.000262064 0.000000663 -0.000079671 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605952 RMS 0.000693050 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 = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261319 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74791 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303849 -0.729722 -0.263243 2 1 0 -1.848216 -1.178154 -1.099972 3 6 0 -1.298859 0.738305 -0.262996 4 1 0 -1.840107 1.190710 -1.099609 5 6 0 -0.695932 1.508910 0.646674 6 1 0 -0.149852 1.119627 1.494687 7 1 0 -0.707128 2.587992 0.605736 8 6 0 -0.706117 -1.504715 0.646126 9 1 0 -0.157349 -1.119443 1.494235 10 1 0 -0.724654 -2.583683 0.604825 11 6 0 1.912133 0.657859 -0.400101 12 1 0 2.290348 1.255012 0.417631 13 1 0 1.531859 1.253554 -1.219088 14 6 0 1.907801 -0.670028 -0.399873 15 1 0 1.523646 -1.263511 -1.218655 16 1 0 2.282114 -1.269355 0.418064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094323 0.000000 3 C 1.468036 2.162207 0.000000 4 H 2.162207 2.368878 1.094322 0.000000 5 C 2.491783 3.405707 1.335983 2.111846 0.000000 6 H 2.800378 3.859598 2.134262 3.097158 1.081143 7 H 3.481153 4.288984 2.127483 2.478758 1.079917 8 C 1.335983 2.111845 2.491784 3.405707 3.013642 9 H 2.134262 3.097158 2.800381 3.859599 2.813657 10 H 2.127483 2.478757 3.481154 4.288983 4.092907 11 C 3.505233 4.242757 3.214925 3.853901 2.936330 12 H 4.161852 5.034990 3.689532 4.400774 3.005793 13 H 3.590022 4.165609 3.031923 3.374667 2.917075 14 C 3.215110 3.854348 3.504969 4.242499 3.552810 15 H 3.031910 3.375030 3.589859 4.165599 4.011521 16 H 3.689785 4.401406 4.161479 5.034676 4.079188 6 7 8 9 10 6 H 0.000000 7 H 1.804685 0.000000 8 C 2.813656 4.092907 0.000000 9 H 2.239083 3.851852 1.081143 0.000000 10 H 3.851851 5.171705 1.079917 1.804684 0.000000 11 C 2.838175 3.405534 3.553386 3.321155 4.297688 12 H 2.670760 3.285892 4.080087 3.576078 4.884758 13 H 3.195413 3.181788 4.011933 3.980786 4.810706 14 C 3.320567 4.296953 2.936560 2.838039 3.406071 15 H 3.980223 4.810285 2.916750 3.194726 3.181633 16 H 3.575026 4.883638 3.006149 2.670505 3.286791 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 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126131 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): 3.9823222 2.6637886 1.8766844 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 137.1166053764 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000218 -0.000001 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737578241311E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-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 -0.000922215 -0.000000735 0.000145731 2 1 -0.000058164 0.000000638 0.000002349 3 6 -0.000922664 0.000006962 0.000145980 4 1 -0.000058234 -0.000000249 0.000002380 5 6 -0.001368548 -0.000001648 0.000422619 6 1 -0.000123974 -0.000000252 0.000043127 7 1 -0.000135138 -0.000001694 0.000049487 8 6 -0.001367461 0.000010925 0.000422195 9 1 -0.000123900 0.000001102 0.000043096 10 1 -0.000134970 0.000002596 0.000049426 11 6 0.002231613 -0.000001505 -0.000571300 12 1 0.000230749 -0.000002914 -0.000070729 13 1 0.000144904 -0.000003295 -0.000021231 14 6 0.002232144 -0.000013601 -0.000571186 15 1 0.000145008 0.000002268 -0.000021219 16 1 0.000230851 0.000001402 -0.000070723 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232144 RMS 0.000589875 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 = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393627 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00921 # 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 -1.312510 -0.729717 -0.261885 2 1 0 -1.855104 -1.178154 -1.099774 3 6 0 -1.307524 0.738359 -0.261636 4 1 0 -1.847003 1.190756 -1.099407 5 6 0 -0.708188 1.508823 0.650395 6 1 0 -0.162612 1.119459 1.498657 7 1 0 -0.721248 2.587944 0.610845 8 6 0 -0.718362 -1.504545 0.649842 9 1 0 -0.170100 -1.119187 1.498201 10 1 0 -0.738758 -2.583539 0.609927 11 6 0 1.932519 0.657755 -0.405151 12 1 0 2.315569 1.254873 0.410367 13 1 0 1.546638 1.253556 -1.221436 14 6 0 1.928192 -0.670062 -0.404922 15 1 0 1.538435 -1.263617 -1.221001 16 1 0 2.307346 -1.269382 0.410801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.468084 2.162254 0.000000 4 H 2.162254 2.368924 1.094332 0.000000 5 C 2.491690 3.405636 1.335896 2.111841 0.000000 6 H 2.800219 3.859456 2.134172 3.097127 1.081114 7 H 3.481109 4.288979 2.127418 2.478794 1.079925 8 C 1.335896 2.111840 2.491691 3.405636 3.013386 9 H 2.134172 3.097126 2.800221 3.859457 2.813316 10 H 2.127418 2.478793 3.481110 4.288979 4.092677 11 C 3.532112 4.266046 3.244221 3.879544 2.968472 12 H 4.189687 5.059117 3.720911 4.428378 3.043880 13 H 3.609548 4.183284 3.054977 3.396415 2.941624 14 C 3.244406 3.879988 3.531860 4.265800 3.579348 15 H 3.054970 3.396779 3.609400 4.183291 4.029375 16 H 3.721170 4.429012 4.189329 5.058816 4.107222 6 7 8 9 10 6 H 0.000000 7 H 1.804642 0.000000 8 C 2.813315 4.092676 0.000000 9 H 2.238658 3.851491 1.081113 0.000000 10 H 3.851491 5.171513 1.079925 1.804642 0.000000 11 C 2.868315 3.435165 3.579905 3.346831 4.321121 12 H 2.709999 3.322579 4.108099 3.605287 4.909394 13 H 3.215342 3.206424 4.029768 3.996689 4.827030 14 C 3.346261 4.320408 2.968693 2.868174 3.435685 15 H 3.996142 4.826630 2.941298 3.214656 3.206259 16 H 3.604259 4.908296 3.044232 2.709748 3.323463 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): 3.9803979 2.6156053 1.8532119 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 136.8278553109 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734516704969E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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=4.85D-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=9.74D-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 -0.000838147 0.000001452 0.000133866 2 1 -0.000058124 -0.000000029 0.000005534 3 6 -0.000838531 0.000004205 0.000134058 4 1 -0.000058173 0.000000416 0.000005556 5 6 -0.001125798 -0.000013233 0.000324054 6 1 -0.000100783 -0.000002253 0.000032331 7 1 -0.000107984 -0.000002152 0.000037886 8 6 -0.001124777 0.000020878 0.000323696 9 1 -0.000100699 0.000002945 0.000032302 10 1 -0.000107839 0.000002874 0.000037838 11 6 0.001907081 0.000001231 -0.000459154 12 1 0.000203366 -0.000003748 -0.000064180 13 1 0.000119667 -0.000004211 -0.000010285 14 6 0.001907517 -0.000014151 -0.000459048 15 1 0.000119764 0.000003360 -0.000010276 16 1 0.000203458 0.000002417 -0.000064177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907517 RMS 0.000501189 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 = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828155 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27049 # 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 -1.321736 -0.729704 -0.260394 2 1 0 -1.863120 -1.178198 -1.099038 3 6 0 -1.316754 0.738409 -0.260143 4 1 0 -1.855024 1.190853 -1.098669 5 6 0 -0.720048 1.508641 0.653697 6 1 0 -0.174674 1.119111 1.501986 7 1 0 -0.734570 2.587795 0.615383 8 6 0 -0.730211 -1.504283 0.653140 9 1 0 -0.182150 -1.118756 1.501526 10 1 0 -0.752062 -2.583300 0.614458 11 6 0 1.953007 0.657655 -0.409902 12 1 0 2.341964 1.254731 0.402868 13 1 0 1.560665 1.253549 -1.223042 14 6 0 1.948686 -0.670102 -0.409671 15 1 0 1.552470 -1.263711 -1.222605 16 1 0 2.333751 -1.269414 0.403304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.468121 2.162323 0.000000 4 H 2.162323 2.369065 1.094334 0.000000 5 C 2.491542 3.405554 1.335822 2.111858 0.000000 6 H 2.799974 3.859250 2.134099 3.097116 1.081093 7 H 3.481027 4.289005 2.127372 2.478878 1.079931 8 C 1.335821 2.111858 2.491543 3.405554 3.012942 9 H 2.134099 3.097116 2.799976 3.859251 2.812715 10 H 2.127372 2.478877 3.481027 4.289005 4.092255 11 C 3.559644 4.290465 3.274185 3.906379 3.000107 12 H 4.219076 5.085036 3.753983 4.457959 3.082743 13 H 3.628804 4.201318 3.077675 3.418527 2.964603 14 C 3.274370 3.906821 3.559404 4.290230 3.605525 15 H 3.077674 3.418894 3.628672 4.201340 4.046082 16 H 3.754247 4.458596 4.218732 5.084749 4.135937 6 7 8 9 10 6 H 0.000000 7 H 1.804600 0.000000 8 C 2.812714 4.092254 0.000000 9 H 2.237879 3.850835 1.081093 0.000000 10 H 3.850835 5.171124 1.079931 1.804599 0.000000 11 C 2.897461 3.464061 3.606064 3.371660 4.344019 12 H 2.749530 3.359655 4.136793 3.634782 4.934394 13 H 3.233458 3.229260 4.046456 4.011048 4.842160 14 C 3.371108 4.343326 3.000319 2.897314 3.464564 15 H 4.010519 4.841781 2.964275 3.232771 3.229084 16 H 3.633779 4.933318 3.083090 2.749281 3.360524 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081766 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124280 3.099679 2.517273 1.081767 0.000000 16 H 2.125998 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): 3.9794183 2.5684895 1.8299048 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 136.5438565140 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731916218504E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.73D-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 -0.000757477 0.000002982 0.000123656 2 1 -0.000057518 -0.000000259 0.000008019 3 6 -0.000757799 0.000002126 0.000123800 4 1 -0.000057552 0.000000640 0.000008033 5 6 -0.000922031 -0.000014378 0.000241398 6 1 -0.000080319 -0.000002530 0.000022931 7 1 -0.000086566 -0.000001930 0.000028162 8 6 -0.000921126 0.000020652 0.000241091 9 1 -0.000080241 0.000003085 0.000022904 10 1 -0.000086440 0.000002510 0.000028121 11 6 0.001626444 0.000004410 -0.000364633 12 1 0.000179370 -0.000005092 -0.000060266 13 1 0.000097455 -0.000005614 0.000000788 14 6 0.001626792 -0.000015438 -0.000364535 15 1 0.000097551 0.000004916 0.000000793 16 1 0.000179457 0.000003918 -0.000060264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626792 RMS 0.000425250 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003976614 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53178 # 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 -1.331522 -0.729686 -0.258753 2 1 0 -1.872372 -1.178251 -1.097704 3 6 0 -1.326544 0.738456 -0.258500 4 1 0 -1.864280 1.190968 -1.097333 5 6 0 -0.731477 1.508436 0.656526 6 1 0 -0.185836 1.118724 1.504543 7 1 0 -0.747176 2.587617 0.619282 8 6 0 -0.741629 -1.504000 0.655966 9 1 0 -0.193300 -1.118291 1.504079 10 1 0 -0.764650 -2.583036 0.618352 11 6 0 1.973566 0.657560 -0.414312 12 1 0 2.369769 1.254586 0.395014 13 1 0 1.573598 1.253535 -1.223689 14 6 0 1.969250 -0.670145 -0.414080 15 1 0 1.565413 -1.263789 -1.223250 16 1 0 2.361567 -1.269452 0.395452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.468150 2.162396 0.000000 4 H 2.162396 2.369232 1.094334 0.000000 5 C 2.491381 3.405474 1.335758 2.111883 0.000000 6 H 2.799719 3.859040 2.134043 3.097120 1.081079 7 H 3.480934 4.289040 2.127338 2.478975 1.079937 8 C 1.335757 2.111883 2.491382 3.405474 3.012454 9 H 2.134043 3.097120 2.799720 3.859040 2.812059 10 H 2.127337 2.478975 3.480935 4.289040 4.091785 11 C 3.587793 4.316070 3.304776 3.934476 3.031162 12 H 4.250212 5.112990 3.788958 4.489802 3.122589 13 H 3.647463 4.219498 3.099632 3.440768 2.985558 14 C 3.304961 3.934916 3.587564 4.315846 3.631300 15 H 3.099638 3.441139 3.647347 4.219535 4.061342 16 H 3.789227 4.490442 4.249884 5.112715 4.165543 6 7 8 9 10 6 H 0.000000 7 H 1.804559 0.000000 8 C 2.812058 4.091785 0.000000 9 H 2.237027 3.850116 1.081079 0.000000 10 H 3.850116 5.170683 1.079937 1.804559 0.000000 11 C 2.925353 3.492259 3.631820 3.395464 4.366427 12 H 2.789379 3.397443 4.166376 3.664682 4.960021 13 H 3.249159 3.249971 4.061696 4.023457 4.855903 14 C 3.394932 4.365755 3.031365 2.925199 3.492746 15 H 4.022946 4.855545 2.985229 3.248471 3.249785 16 H 3.663705 4.958968 3.122932 2.789131 3.398297 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 2.125944 2.124276 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792862 2.5225302 1.8067664 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 136.2648434301 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729708047685E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=9.70D-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 -0.000682043 0.000003889 0.000114310 2 1 -0.000056368 -0.000000249 0.000009988 3 6 -0.000682307 0.000000704 0.000114411 4 1 -0.000056390 0.000000621 0.000009994 5 6 -0.000751343 -0.000010984 0.000172729 6 1 -0.000062632 -0.000002009 0.000014794 7 1 -0.000069489 -0.000001442 0.000020182 8 6 -0.000750562 0.000016113 0.000172458 9 1 -0.000062556 0.000002446 0.000014767 10 1 -0.000069386 0.000001907 0.000020148 11 6 0.001384803 0.000008545 -0.000285226 12 1 0.000158151 -0.000007268 -0.000059454 13 1 0.000078357 -0.000007813 0.000012743 14 6 0.001385067 -0.000017943 -0.000285133 15 1 0.000078457 0.000007248 0.000012746 16 1 0.000158241 0.000006234 -0.000059457 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385067 RMS 0.000360529 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 = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006559194 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79305 # 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 -1.341866 -0.729662 -0.256955 2 1 0 -1.882968 -1.178292 -1.095710 3 6 0 -1.336891 0.738502 -0.256702 4 1 0 -1.874879 1.191079 -1.095339 5 6 0 -0.742422 1.508251 0.658828 6 1 0 -0.195896 1.118381 1.506192 7 1 0 -0.759101 2.587454 0.622493 8 6 0 -0.752562 -1.503740 0.658263 9 1 0 -0.203346 -1.117877 1.505722 10 1 0 -0.776558 -2.582793 0.621556 11 6 0 1.994145 0.657468 -0.418331 12 1 0 2.399284 1.254440 0.386634 13 1 0 1.585007 1.253513 -1.223095 14 6 0 1.989834 -0.670193 -0.418099 15 1 0 1.576831 -1.263850 -1.222653 16 1 0 2.391092 -1.269501 0.387074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.468172 2.162460 0.000000 4 H 2.162460 2.369385 1.094335 0.000000 5 C 2.491234 3.405402 1.335702 2.111908 0.000000 6 H 2.799500 3.858862 2.134003 3.097132 1.081071 7 H 3.480848 4.289073 2.127310 2.479066 1.079944 8 C 1.335702 2.111908 2.491234 3.405402 3.012008 9 H 2.134003 3.097132 2.799500 3.858862 2.811473 10 H 2.127310 2.479066 3.480849 4.289073 4.091356 11 C 3.616509 4.342909 3.335939 3.963890 3.061520 12 H 4.283348 5.143269 3.826105 4.524238 3.163674 13 H 3.665104 4.237541 3.120358 3.462806 3.003906 14 C 3.336124 3.964330 3.616292 4.342694 3.656585 15 H 3.120371 3.463183 3.665003 4.237592 4.074733 16 H 3.826379 4.524882 4.283034 5.143006 4.196269 6 7 8 9 10 6 H 0.000000 7 H 1.804522 0.000000 8 C 2.811473 4.091356 0.000000 9 H 2.236270 3.849472 1.081071 0.000000 10 H 3.849472 5.170277 1.079944 1.804522 0.000000 11 C 2.951696 3.519734 3.657085 3.418011 4.388331 12 H 2.829644 3.436270 4.197079 3.695123 4.986534 13 H 3.261730 3.268093 4.075068 4.033378 4.867953 14 C 3.417500 4.387680 3.061714 2.951533 3.520205 15 H 4.032888 4.867616 3.003575 3.261039 3.267898 16 H 3.694173 4.985503 3.164012 2.829395 3.437110 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 2.125901 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 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799888 2.4778342 1.7838320 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 135.9915299190 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000340 -0.000001 -0.000033 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727831328720E-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=1.56D-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=9.66D-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 -0.000612931 0.000004127 0.000105479 2 1 -0.000054716 -0.000000112 0.000011679 3 6 -0.000613143 -0.000000008 0.000105538 4 1 -0.000054725 0.000000472 0.000011678 5 6 -0.000608758 -0.000006898 0.000116029 6 1 -0.000047653 -0.000001269 0.000007672 7 1 -0.000055734 -0.000000960 0.000013785 8 6 -0.000608091 0.000011070 0.000115788 9 1 -0.000047585 0.000001602 0.000007640 10 1 -0.000055652 0.000001338 0.000013761 11 6 0.001177741 0.000014419 -0.000218669 12 1 0.000138864 -0.000010783 -0.000062588 13 1 0.000062697 -0.000011303 0.000026692 14 6 0.001177910 -0.000022416 -0.000218578 15 1 0.000062808 0.000010847 0.000026687 16 1 0.000138968 0.000009874 -0.000062590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177910 RMS 0.000305705 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011447247 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05430 # 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 -1.352760 -0.729634 -0.255004 2 1 0 -1.895007 -1.178313 -1.092998 3 6 0 -1.347788 0.738547 -0.254750 4 1 0 -1.886919 1.191179 -1.092627 5 6 0 -0.752810 1.508103 0.660542 6 1 0 -0.204640 1.118113 1.506787 7 1 0 -0.770332 2.587326 0.624976 8 6 0 -0.762937 -1.503520 0.659973 9 1 0 -0.212075 -1.117547 1.506311 10 1 0 -0.787773 -2.582588 0.624035 11 6 0 2.014669 0.657379 -0.421899 12 1 0 2.430865 1.254294 0.377497 13 1 0 1.594354 1.253484 -1.220893 14 6 0 2.010363 -0.670243 -0.421665 15 1 0 1.586187 -1.263891 -1.220449 16 1 0 2.422682 -1.269564 0.377940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.468189 2.162512 0.000000 4 H 2.162512 2.369505 1.094338 0.000000 5 C 2.491110 3.405340 1.335655 2.111930 0.000000 6 H 2.799332 3.858729 2.133980 3.097152 1.081069 7 H 3.480777 4.289098 2.127289 2.479144 1.079951 8 C 1.335655 2.111930 2.491111 3.405341 3.011640 9 H 2.133980 3.097152 2.799332 3.858729 2.811006 10 H 2.127289 2.479144 3.480778 4.289098 4.091003 11 C 3.645716 4.371007 3.367588 3.994647 3.091011 12 H 4.318779 5.176205 3.865741 4.561635 3.206294 13 H 3.681193 4.255071 3.139235 3.484192 3.018908 14 C 3.367774 3.995089 3.645509 4.370799 3.681235 15 H 3.139256 3.484577 3.681106 4.255134 4.085705 16 H 3.866020 4.562283 4.318478 5.175952 4.228362 6 7 8 9 10 6 H 0.000000 7 H 1.804490 0.000000 8 C 2.811006 4.091003 0.000000 9 H 2.235673 3.848959 1.081069 0.000000 10 H 3.848959 5.169943 1.079951 1.804490 0.000000 11 C 2.976146 3.546389 3.681716 3.439004 4.409653 12 H 2.870493 3.476476 4.229150 3.726256 5.014187 13 H 3.270313 3.283003 4.086019 4.040126 4.877882 14 C 3.438515 4.409023 3.091195 2.975971 3.546846 15 H 4.039656 4.877566 3.018575 3.269615 3.282799 16 H 3.725335 5.013179 3.206626 2.870240 3.477300 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 2.124277 0.000000 15 H 2.124278 3.099705 2.517388 1.081850 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815952 2.4345435 1.7611743 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 135.7252090706 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000363 -0.000001 -0.000039 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726231863518E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-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 -0.000550633 0.000003565 0.000097302 2 1 -0.000052595 0.000000118 0.000013368 3 6 -0.000550782 0.000000124 0.000097319 4 1 -0.000052596 0.000000227 0.000013357 5 6 -0.000490200 -0.000004106 0.000069185 6 1 -0.000035274 -0.000000556 0.000001243 7 1 -0.000044580 -0.000000628 0.000008754 8 6 -0.000489622 0.000007487 0.000068963 9 1 -0.000035212 0.000000806 0.000001208 10 1 -0.000044510 0.000000931 0.000008732 11 6 0.001001346 0.000023201 -0.000162960 12 1 0.000120309 -0.000016413 -0.000071030 13 1 0.000051176 -0.000016852 0.000044239 14 6 0.001001416 -0.000030007 -0.000162872 15 1 0.000051317 0.000016480 0.000044232 16 1 0.000120440 0.000015623 -0.000071040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001416 RMS 0.000259688 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 = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020471236 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31554 # 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 -1.364186 -0.729602 -0.252911 2 1 0 -1.908564 -1.178312 -1.089511 3 6 0 -1.359216 0.738591 -0.252656 4 1 0 -1.900474 1.191267 -1.089145 5 6 0 -0.762543 1.507992 0.661606 6 1 0 -0.211848 1.117919 1.506177 7 1 0 -0.780817 2.587233 0.626701 8 6 0 -0.772659 -1.503342 0.661032 9 1 0 -0.219266 -1.117301 1.505692 10 1 0 -0.798241 -2.582423 0.625755 11 6 0 2.035026 0.657293 -0.424943 12 1 0 2.464902 1.254147 0.367296 13 1 0 1.601000 1.253447 -1.216619 14 6 0 2.030725 -0.670296 -0.424707 15 1 0 1.592842 -1.263906 -1.216173 16 1 0 2.456728 -1.269642 0.367741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.468202 2.162551 0.000000 4 H 2.162551 2.369593 1.094344 0.000000 5 C 2.491012 3.405291 1.335616 2.111949 0.000000 6 H 2.799215 3.858642 2.133972 3.097181 1.081074 7 H 3.480722 4.289117 2.127273 2.479210 1.079960 8 C 1.335616 2.111949 2.491012 3.405291 3.011351 9 H 2.133971 3.097181 2.799215 3.858642 2.810657 10 H 2.127273 2.479210 3.480723 4.289117 4.090727 11 C 3.675284 4.400341 3.399584 4.026718 3.119402 12 H 4.356814 5.212135 3.908199 4.602357 3.250763 13 H 3.695070 4.271610 3.155500 3.504345 3.029663 14 C 3.399772 4.027163 3.675087 4.400139 3.705045 15 H 3.155529 3.504741 3.694997 4.271682 4.093569 16 H 3.908483 4.603010 4.356527 5.211891 4.262079 6 7 8 9 10 6 H 0.000000 7 H 1.804462 0.000000 8 C 2.810657 4.090727 0.000000 9 H 2.235232 3.848575 1.081074 0.000000 10 H 3.848575 5.169685 1.079960 1.804462 0.000000 11 C 2.998307 3.572057 3.705507 3.458087 4.430251 12 H 2.912147 3.518394 4.262843 3.758254 5.043231 13 H 3.273897 3.293913 4.093863 4.042869 4.885140 14 C 3.457624 4.429641 3.119576 2.998118 3.572499 15 H 4.042423 4.884844 3.029326 3.273190 3.293700 16 H 3.757365 5.042246 3.251088 2.911887 3.519203 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 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): 3.9842377 2.3928554 1.7389070 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 135.4678261166 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724860936670E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-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=9.57D-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 -0.000495202 0.000002059 0.000090206 2 1 -0.000050021 0.000000465 0.000015345 3 6 -0.000495302 0.000001244 0.000090190 4 1 -0.000050017 -0.000000137 0.000015323 5 6 -0.000392375 -0.000003339 0.000030128 6 1 -0.000025371 0.000000090 -0.000004827 7 1 -0.000035516 -0.000000481 0.000004826 8 6 -0.000391867 0.000006068 0.000029921 9 1 -0.000025316 0.000000093 -0.000004871 10 1 -0.000035460 0.000000725 0.000004811 11 6 0.000852239 0.000036601 -0.000116377 12 1 0.000100747 -0.000025295 -0.000086792 13 1 0.000045082 -0.000025588 0.000067613 14 6 0.000852181 -0.000042398 -0.000116286 15 1 0.000045270 0.000025264 0.000067598 16 1 0.000100929 0.000024629 -0.000086807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852239 RMS 0.000221710 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 = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036638964 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57674 # 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 -1.376089 -0.729567 -0.250694 2 1 0 -1.923665 -1.178292 -1.085208 3 6 0 -1.371121 0.738636 -0.250440 4 1 0 -1.915571 1.191346 -1.084847 5 6 0 -0.771508 1.507912 0.661954 6 1 0 -0.217306 1.117782 1.504217 7 1 0 -0.790469 2.587168 0.627637 8 6 0 -0.781611 -1.503200 0.661376 9 1 0 -0.224704 -1.117122 1.503722 10 1 0 -0.807879 -2.582292 0.626687 11 6 0 2.055054 0.657211 -0.427382 12 1 0 2.501755 1.254001 0.355639 13 1 0 1.604236 1.253403 -1.209714 14 6 0 2.050757 -0.670350 -0.427145 15 1 0 1.596087 -1.263891 -1.209265 16 1 0 2.493590 -1.269740 0.356087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.468211 2.162581 0.000000 4 H 2.162581 2.369652 1.094353 0.000000 5 C 2.490935 3.405251 1.335584 2.111968 0.000000 6 H 2.799141 3.858593 2.133978 3.097220 1.081086 7 H 3.480682 4.289134 2.127263 2.479270 1.079969 8 C 1.335584 2.111968 2.490935 3.405251 3.011129 9 H 2.133978 3.097220 2.799141 3.858593 2.810404 10 H 2.127263 2.479269 3.480683 4.289134 4.090517 11 C 3.705012 4.430803 3.431707 4.059979 3.146394 12 H 4.397710 5.251327 3.953745 4.646686 3.297355 13 H 3.705972 4.286576 3.168271 3.522568 3.035140 14 C 3.431897 4.060430 3.704823 4.430603 3.727753 15 H 3.168310 3.522977 3.705911 4.286654 4.097542 16 H 3.954034 4.647347 4.397435 5.251088 4.297646 6 7 8 9 10 6 H 0.000000 7 H 1.804441 0.000000 8 C 2.810403 4.090517 0.000000 9 H 2.234916 3.848296 1.081087 0.000000 10 H 3.848296 5.169489 1.079969 1.804441 0.000000 11 C 3.017751 3.596499 3.728195 3.474869 4.449924 12 H 2.954840 3.562311 4.298386 3.791292 5.073883 13 H 3.271366 3.299910 4.097817 4.040686 4.889093 14 C 3.474433 4.449332 3.146558 3.017544 3.596927 15 H 4.040265 4.888815 3.034800 3.270644 3.299690 16 H 3.790437 5.072920 3.297672 2.954569 3.563105 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124293 0.000000 15 H 2.124294 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): 3.9880838 2.3530385 1.7171884 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 135.2220100378 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723674226724E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-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=4.89D-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=1.25D-07 Max=9.51D-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=1.60D-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 -0.000446484 -0.000000569 0.000084714 2 1 -0.000046993 0.000000969 0.000017867 3 6 -0.000446521 0.000003525 0.000084658 4 1 -0.000046988 -0.000000661 0.000017830 5 6 -0.000312645 -0.000004690 -0.000002978 6 1 -0.000017826 0.000000732 -0.000010850 7 1 -0.000028180 -0.000000513 0.000001759 8 6 -0.000312175 0.000006895 -0.000003180 9 1 -0.000017779 -0.000000601 -0.000010904 10 1 -0.000028134 0.000000709 0.000001748 11 6 0.000727520 0.000056785 -0.000077473 12 1 0.000077785 -0.000038877 -0.000112336 13 1 0.000046403 -0.000038954 0.000099454 14 6 0.000727300 -0.000061736 -0.000077381 15 1 0.000046670 0.000038635 0.000099431 16 1 0.000078048 0.000038352 -0.000112358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727520 RMS 0.000191521 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 = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064362575 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83790 # 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 -1.388371 -0.729530 -0.248381 2 1 0 -1.940244 -1.178257 -1.080074 3 6 0 -1.383403 0.738680 -0.248128 4 1 0 -1.932140 1.191419 -1.079722 5 6 0 -0.779582 1.507854 0.661536 6 1 0 -0.220843 1.117683 1.500802 7 1 0 -0.799192 2.587126 0.627761 8 6 0 -0.789672 -1.503086 0.660952 9 1 0 -0.228217 -1.116995 1.500293 10 1 0 -0.816588 -2.582189 0.626808 11 6 0 2.074542 0.657132 -0.429141 12 1 0 2.541642 1.253854 0.342072 13 1 0 1.603401 1.253351 -1.199564 14 6 0 2.070249 -0.670404 -0.428902 15 1 0 1.595260 -1.263839 -1.199112 16 1 0 2.533484 -1.269857 0.342523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.468218 2.162604 0.000000 4 H 2.162604 2.369690 1.094364 0.000000 5 C 2.490875 3.405222 1.335559 2.111989 0.000000 6 H 2.799100 3.858576 2.133998 3.097270 1.081107 7 H 3.480655 4.289150 2.127260 2.479328 1.079978 8 C 1.335559 2.111989 2.490875 3.405222 3.010957 9 H 2.133998 3.097270 2.799100 3.858575 2.810222 10 H 2.127260 2.479328 3.480655 4.289150 4.090358 11 C 3.734605 4.462160 3.463640 4.094169 3.171644 12 H 4.441559 5.293861 4.002464 4.694691 3.346207 13 H 3.713120 4.299350 3.176651 3.538114 3.034316 14 C 3.463833 4.094630 3.734423 4.461958 3.749054 15 H 3.176701 3.538542 3.713070 4.299430 4.096849 16 H 4.002758 4.695361 4.441295 5.293625 4.335188 6 7 8 9 10 6 H 0.000000 7 H 1.804425 0.000000 8 C 2.810222 4.090358 0.000000 9 H 2.234690 3.848095 1.081107 0.000000 10 H 3.848095 5.169344 1.079978 1.804425 0.000000 11 C 3.034069 3.619428 3.749476 3.488974 4.468429 12 H 2.998753 3.608379 4.335904 3.825509 5.106272 13 H 3.261633 3.300080 4.097104 4.032690 4.889105 14 C 3.488570 4.467855 3.171796 3.033840 3.619845 15 H 4.032296 4.888844 3.033970 3.260892 3.299854 16 H 3.824693 5.105331 3.346515 2.998466 3.609158 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 2.124311 0.000000 15 H 2.124312 3.099946 2.517203 1.082129 0.000000 16 H 2.125884 2.523725 3.099946 1.081216 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932992 2.3154251 1.6962178 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 134.9909560359 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000415 -0.000001 -0.000046 Rot= 1.000000 -0.000001 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722631055918E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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 -0.000404214 -0.000004343 0.000081163 2 1 -0.000043536 0.000001657 0.000021069 3 6 -0.000404191 0.000006988 0.000081065 4 1 -0.000043533 -0.000001369 0.000021011 5 6 -0.000248809 -0.000007959 -0.000031527 6 1 -0.000012482 0.000001431 -0.000016990 7 1 -0.000022298 -0.000000694 -0.000000652 8 6 -0.000248359 0.000009751 -0.000031729 9 1 -0.000012447 -0.000001339 -0.000017065 10 1 -0.000022258 0.000000853 -0.000000658 11 6 0.000624685 0.000085836 -0.000045103 12 1 0.000048547 -0.000058551 -0.000149719 13 1 0.000057662 -0.000058351 0.000141963 14 6 0.000624253 -0.000090089 -0.000045008 15 1 0.000058049 0.000057975 0.000141929 16 1 0.000048932 0.000058203 -0.000149750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624685 RMS 0.000169677 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106026202 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09902 # 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 -1.400879 -0.729491 -0.246005 2 1 0 -1.958108 -1.178211 -1.074141 3 6 0 -1.395910 0.738725 -0.245755 4 1 0 -1.949989 1.191488 -1.073803 5 6 0 -0.786669 1.507813 0.660332 6 1 0 -0.222390 1.117611 1.495906 7 1 0 -0.806901 2.587099 0.627075 8 6 0 -0.796745 -1.502995 0.659743 9 1 0 -0.229737 -1.116906 1.495380 10 1 0 -0.824286 -2.582108 0.626120 11 6 0 2.093251 0.657058 -0.430171 12 1 0 2.584494 1.253708 0.326125 13 1 0 1.598069 1.253288 -1.185597 14 6 0 2.088962 -0.670457 -0.429932 15 1 0 1.589936 -1.263748 -1.185143 16 1 0 2.576343 -1.269996 0.326579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094378 0.000000 3 C 1.468224 2.162622 0.000000 4 H 2.162621 2.369713 1.094377 0.000000 5 C 2.490829 3.405201 1.335539 2.112013 0.000000 6 H 2.799085 3.858582 2.134031 3.097332 1.081135 7 H 3.480639 4.289169 2.127264 2.479389 1.079988 8 C 1.335539 2.112014 2.490830 3.405201 3.010825 9 H 2.134031 3.097332 2.799085 3.858582 2.810094 10 H 2.127264 2.479389 3.480639 4.289169 4.090237 11 C 3.763693 4.494043 3.494986 4.128883 3.194827 12 H 4.488163 5.339495 4.054118 4.746073 3.397205 13 H 3.715903 4.309409 3.179936 3.550357 3.026419 14 C 3.495184 4.129358 3.763516 4.493834 3.768659 15 H 3.179997 3.550810 3.715861 4.309484 4.090914 16 H 4.054417 4.746755 4.487908 5.339256 4.374638 6 7 8 9 10 6 H 0.000000 7 H 1.804416 0.000000 8 C 2.810094 4.090237 0.000000 9 H 2.234529 3.847951 1.081135 0.000000 10 H 3.847951 5.169236 1.079988 1.804416 0.000000 11 C 3.046978 3.640565 3.769061 3.500139 4.485530 12 H 3.043929 3.656510 4.375328 3.860941 5.140356 13 H 3.243908 3.293739 4.091151 4.018251 4.884710 14 C 3.499770 4.484971 3.194968 3.046721 3.640971 15 H 4.017887 4.884464 3.026068 3.243143 3.293511 16 H 3.860168 5.139438 3.397501 3.043620 3.657273 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517050 1.082296 0.000000 16 H 2.125931 2.523717 3.100106 1.081339 1.805087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000025 2.2803533 1.6762096 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 134.7779599947 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 -0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721694355926E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=1.28D-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=2.88D-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=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.42D-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 -0.000368089 -0.000009041 0.000079517 2 1 -0.000039764 0.000002496 0.000024839 3 6 -0.000368003 0.000011414 0.000079377 4 1 -0.000039770 -0.000002228 0.000024752 5 6 -0.000198930 -0.000012663 -0.000056264 6 1 -0.000009079 0.000002192 -0.000023153 7 1 -0.000017654 -0.000000980 -0.000002555 8 6 -0.000198485 0.000014141 -0.000056471 9 1 -0.000009058 -0.000002127 -0.000023253 10 1 -0.000017620 0.000001109 -0.000002555 11 6 0.000541445 0.000124445 -0.000018421 12 1 0.000010581 -0.000084760 -0.000198748 13 1 0.000081001 -0.000084239 0.000195047 14 6 0.000540744 -0.000128129 -0.000018320 15 1 0.000081548 0.000083730 0.000194998 16 1 0.000011133 0.000084640 -0.000198791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541445 RMS 0.000157511 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169469372 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36012 # 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 -1.413428 -0.729452 -0.243603 2 1 0 -1.976937 -1.178155 -1.067507 3 6 0 -1.408457 0.738769 -0.243357 4 1 0 -1.968799 1.191555 -1.067187 5 6 0 -0.792735 1.507784 0.658380 6 1 0 -0.222043 1.117558 1.489622 7 1 0 -0.813572 2.587085 0.625628 8 6 0 -0.802798 -1.502923 0.657785 9 1 0 -0.229358 -1.116849 1.489075 10 1 0 -0.830948 -2.582046 0.624673 11 6 0 2.110979 0.656989 -0.430478 12 1 0 2.629854 1.253563 0.307407 13 1 0 1.588276 1.253215 -1.167428 14 6 0 2.106693 -0.670509 -0.430237 15 1 0 1.580150 -1.263615 -1.166972 16 1 0 2.621709 -1.270153 0.307862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094393 0.000000 3 C 1.468229 2.162636 0.000000 4 H 2.162636 2.369724 1.094393 0.000000 5 C 2.490795 3.405186 1.335525 2.112039 0.000000 6 H 2.799091 3.858609 2.134074 3.097403 1.081170 7 H 3.480633 4.289191 2.127274 2.479451 1.079999 8 C 1.335525 2.112040 2.490795 3.405187 3.010724 9 H 2.134074 3.097403 2.799091 3.858608 2.810008 10 H 2.127274 2.479451 3.480633 4.289191 4.090148 11 C 3.791910 4.525993 3.525355 4.163621 3.215745 12 H 4.536969 5.387594 4.108078 4.800100 3.449916 13 H 3.714114 4.316513 3.177887 3.559021 3.011244 14 C 3.525558 4.164115 3.791737 4.525773 3.786388 15 H 3.177963 3.559503 3.714078 4.316579 4.079601 16 H 4.108382 4.800797 4.536722 5.387349 4.415680 6 7 8 9 10 6 H 0.000000 7 H 1.804412 0.000000 8 C 2.810008 4.090148 0.000000 9 H 2.234419 3.847853 1.081170 0.000000 10 H 3.847853 5.169161 1.079999 1.804413 0.000000 11 C 3.056451 3.659731 3.786770 3.508327 4.501069 12 H 3.090217 3.706309 4.416342 3.897472 5.175878 13 H 3.218007 3.280722 4.079820 3.997250 4.875808 14 C 3.507998 4.500524 3.215874 3.056160 3.660130 15 H 3.996920 4.875573 3.010888 3.217211 3.280495 16 H 3.896748 5.174980 3.450200 3.089879 3.707058 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082497 1.805554 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 2.523729 3.100299 1.081483 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082167 2.2480529 1.6573368 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 134.5855065110 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720831640293E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-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 -0.000337758 -0.000014071 0.000079268 2 1 -0.000035923 0.000003384 0.000028742 3 6 -0.000337595 0.000016205 0.000079069 4 1 -0.000035935 -0.000003134 0.000028618 5 6 -0.000161148 -0.000017970 -0.000077180 6 1 -0.000007213 0.000002946 -0.000028891 7 1 -0.000014072 -0.000001302 -0.000004046 8 6 -0.000160689 0.000019219 -0.000077400 9 1 -0.000007203 -0.000002900 -0.000029026 10 1 -0.000014045 0.000001410 -0.000004038 11 6 0.000475555 0.000170303 0.000003129 12 1 -0.000036564 -0.000115927 -0.000255041 13 1 0.000116554 -0.000115059 0.000254367 14 6 0.000474554 -0.000173536 0.000003229 15 1 0.000117296 0.000114341 0.000254300 16 1 -0.000035815 0.000116092 -0.000255100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475555 RMS 0.000155800 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 = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248174539 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62123 # 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 -1.425846 -0.729413 -0.241205 2 1 0 -1.996344 -1.178094 -1.060319 3 6 0 -1.420869 0.738812 -0.240965 4 1 0 -1.988175 1.191619 -1.060025 5 6 0 -0.797849 1.507765 0.655782 6 1 0 -0.220088 1.117522 1.482169 7 1 0 -0.819274 2.587081 0.623522 8 6 0 -0.807898 -1.502867 0.655180 9 1 0 -0.227363 -1.116820 1.481595 10 1 0 -0.836644 -2.582002 0.622570 11 6 0 2.127633 0.656924 -0.430131 12 1 0 2.676913 1.253422 0.285696 13 1 0 1.574639 1.253129 -1.144983 14 6 0 2.123351 -0.670557 -0.429890 15 1 0 1.566521 -1.263442 -1.144527 16 1 0 2.668775 -1.270326 0.286152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094409 0.000000 3 C 1.468234 2.162647 0.000000 4 H 2.162647 2.369727 1.094408 0.000000 5 C 2.490770 3.405177 1.335514 2.112065 0.000000 6 H 2.799114 3.858650 2.134124 3.097478 1.081210 7 H 3.480635 4.289214 2.127287 2.479511 1.080010 8 C 1.335514 2.112065 2.490770 3.405178 3.010649 9 H 2.134124 3.097479 2.799114 3.858650 2.809959 10 H 2.127287 2.479511 3.480635 4.289214 4.090086 11 C 3.819010 4.557589 3.554483 4.197921 3.234437 12 H 4.587144 5.437219 4.163413 4.855700 3.503659 13 H 3.708126 4.320872 3.170936 3.564357 2.989363 14 C 3.554696 4.198443 3.818836 4.557347 3.802260 15 H 3.171031 3.564882 3.708092 4.320917 4.063367 16 H 4.163726 4.856421 4.586902 5.436961 4.457791 6 7 8 9 10 6 H 0.000000 7 H 1.804412 0.000000 8 C 2.809959 4.090086 0.000000 9 H 2.234353 3.847795 1.081210 0.000000 10 H 3.847795 5.169112 1.080010 1.804413 0.000000 11 C 3.062814 3.676948 3.802623 3.513811 4.515059 12 H 3.137296 3.757139 4.458425 3.934849 5.212393 13 H 3.184550 3.261572 4.063568 3.970237 4.862793 14 C 3.513531 4.514524 3.234554 3.062480 3.677345 15 H 3.969948 4.862566 2.989003 3.183714 3.261354 16 H 3.934183 5.211515 3.503929 3.136919 3.757876 11 12 13 14 15 11 C 0.000000 12 H 1.081631 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516585 1.082718 0.000000 16 H 2.126073 2.523761 3.100501 1.081631 1.806060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178407 2.2185156 1.6396600 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 134.4142008422 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016837292E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-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=9.33D-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 -0.000312699 -0.000018636 0.000079576 2 1 -0.000032308 0.000004174 0.000032139 3 6 -0.000312463 0.000020549 0.000079308 4 1 -0.000032342 -0.000003932 0.000031960 5 6 -0.000133655 -0.000022842 -0.000093666 6 1 -0.000006387 0.000003579 -0.000033538 7 1 -0.000011402 -0.000001585 -0.000005182 8 6 -0.000133187 0.000023944 -0.000093905 9 1 -0.000006406 -0.000003551 -0.000033725 10 1 -0.000011376 0.000001679 -0.000005164 11 6 0.000424737 0.000217793 0.000019801 12 1 -0.000090146 -0.000148249 -0.000310077 13 1 0.000161227 -0.000146998 0.000311411 14 6 0.000423436 -0.000220675 0.000019903 15 1 0.000162165 0.000146004 0.000311317 16 1 -0.000089193 0.000148747 -0.000310158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424737 RMS 0.000162546 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 = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.332982261 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88239 # 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 -1.438023 -0.729376 -0.238831 2 1 0 -2.015958 -1.178029 -1.052750 3 6 0 -1.433039 0.738855 -0.238598 4 1 0 -2.007750 1.191680 -1.052489 5 6 0 -0.802188 1.507756 0.652687 6 1 0 -0.216961 1.117503 1.473855 7 1 0 -0.824176 2.587087 0.620902 8 6 0 -0.812223 -1.502826 0.652079 9 1 0 -0.224191 -1.116816 1.473249 10 1 0 -0.841544 -2.581972 0.619956 11 6 0 2.143289 0.656863 -0.429264 12 1 0 2.724690 1.253284 0.261000 13 1 0 1.558290 1.253031 -1.118544 14 6 0 2.139011 -0.670603 -0.429025 15 1 0 1.550181 -1.263237 -1.118091 16 1 0 2.716560 -1.270510 0.261454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094424 0.000000 3 C 1.468240 2.162657 0.000000 4 H 2.162657 2.369723 1.094423 0.000000 5 C 2.490753 3.405172 1.335504 2.112087 0.000000 6 H 2.799151 3.858704 2.134178 3.097555 1.081252 7 H 3.480643 4.289238 2.127303 2.479567 1.080023 8 C 1.335504 2.112087 2.490753 3.405172 3.010598 9 H 2.134178 3.097556 2.799152 3.858704 2.809943 10 H 2.127303 2.479567 3.480643 4.289238 4.090049 11 C 3.844960 4.588562 3.582345 4.231497 3.251225 12 H 4.637775 5.487347 4.219117 4.911725 3.557674 13 H 3.698881 4.323150 3.160178 3.567180 2.962093 14 C 3.582569 4.232054 3.844785 4.588294 3.816543 15 H 3.160296 3.567755 3.698848 4.323170 4.043228 16 H 4.219440 4.912475 4.637539 5.487070 4.500379 6 7 8 9 10 6 H 0.000000 7 H 1.804415 0.000000 8 C 2.809943 4.090049 0.000000 9 H 2.234331 3.847775 1.081252 0.000000 10 H 3.847775 5.169089 1.080023 1.804416 0.000000 11 C 3.066729 3.692487 3.816885 3.517165 4.527708 12 H 3.184771 3.808282 4.500982 3.972760 5.249387 13 H 3.144903 3.237518 4.043412 3.938376 4.846528 14 C 3.516942 4.527181 3.251332 3.066345 3.692885 15 H 3.938134 4.846304 2.961732 3.144023 3.237317 16 H 3.972161 5.248530 3.557930 3.184350 3.809010 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082934 1.806553 0.000000 14 C 1.327473 2.126146 2.124392 0.000000 15 H 2.124392 3.100684 2.516281 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): 4.0286559 2.1914287 1.6230840 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 134.2621293442 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719232270230E-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=1.87D-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-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 -0.000292073 -0.000022035 0.000079596 2 1 -0.000029161 0.000004734 0.000034449 3 6 -0.000291775 0.000023770 0.000079266 4 1 -0.000029207 -0.000004502 0.000034226 5 6 -0.000114896 -0.000026433 -0.000104904 6 1 -0.000006188 0.000003997 -0.000036528 7 1 -0.000009534 -0.000001774 -0.000005967 8 6 -0.000114424 0.000027435 -0.000105152 9 1 -0.000006225 -0.000003979 -0.000036755 10 1 -0.000009512 0.000001858 -0.000005941 11 6 0.000386727 0.000259899 0.000031649 12 1 -0.000144792 -0.000176992 -0.000354265 13 1 0.000209218 -0.000175276 0.000356542 14 6 0.000385178 -0.000262515 0.000031741 15 1 0.000210326 0.000173972 0.000356416 16 1 -0.000143662 0.000177841 -0.000354373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386727 RMS 0.000172980 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420026586 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 -1.437657 -0.729378 -0.238956 2 1 0 -2.015284 -1.178034 -1.053042 3 6 0 -1.432673 0.738855 -0.238723 4 1 0 -2.007078 1.191680 -1.052781 5 6 0 -0.802137 1.507754 0.652739 6 1 0 -0.217242 1.117502 1.474095 7 1 0 -0.824098 2.587086 0.620943 8 6 0 -0.812173 -1.502824 0.652131 9 1 0 -0.224474 -1.116813 1.473490 10 1 0 -0.841466 -2.581971 0.619996 11 6 0 2.142899 0.656865 -0.429200 12 1 0 2.725263 1.253273 0.259053 13 1 0 1.556939 1.253014 -1.116483 14 6 0 2.138621 -0.670603 -0.428961 15 1 0 1.548831 -1.263211 -1.116030 16 1 0 2.717133 -1.270503 0.259507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.468241 2.162641 0.000000 4 H 2.162641 2.369728 1.094387 0.000000 5 C 2.490735 3.405124 1.335472 2.112009 0.000000 6 H 2.799093 3.858609 2.134102 3.097437 1.081214 7 H 3.480634 4.289205 2.127286 2.479506 1.080024 8 C 1.335472 2.112009 2.490736 3.405125 3.010594 9 H 2.134102 3.097437 2.799093 3.858609 2.809924 10 H 2.127286 2.479506 3.480634 4.289205 4.090045 11 C 3.844248 4.587649 3.581580 4.230507 3.250822 12 H 4.637760 5.486860 4.219104 4.911187 3.558413 13 H 3.696964 4.321435 3.157943 3.565115 2.959777 14 C 3.581805 4.231063 3.844073 4.587382 3.816198 15 H 3.158061 3.565690 3.696931 4.321456 4.041515 16 H 4.219426 4.911935 4.637525 5.486585 4.500955 6 7 8 9 10 6 H 0.000000 7 H 1.804389 0.000000 8 C 2.809924 4.090046 0.000000 9 H 2.234326 3.847759 1.081215 0.000000 10 H 3.847758 5.169086 1.080024 1.804389 0.000000 11 C 3.066755 3.692103 3.816541 3.517189 4.527395 12 H 3.186393 3.808934 4.501559 3.974055 5.249851 13 H 3.142798 3.235388 4.041699 3.936683 4.845082 14 C 3.516964 4.526868 3.250929 3.066373 3.692500 15 H 3.936440 4.844858 2.959417 3.141920 3.235187 16 H 3.973456 5.248994 3.558669 3.185973 3.809662 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082173 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099603 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288620 2.1922051 1.6234793 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 134.2734321838 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719217430284E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 -0.000306640 0.000000881 0.000059652 2 1 -0.000041791 0.000000154 0.000016414 3 6 -0.000306416 0.000001135 0.000059422 4 1 -0.000041702 0.000000114 0.000016335 5 6 -0.000104120 -0.000000149 -0.000083635 6 1 0.000007276 0.000000003 -0.000018422 7 1 -0.000009902 0.000000023 -0.000006041 8 6 -0.000103762 0.000000919 -0.000083803 9 1 0.000007378 -0.000000038 -0.000018497 10 1 -0.000009901 0.000000049 -0.000006026 11 6 0.000389082 -0.000001004 0.000027741 12 1 0.000103246 -0.000000706 -0.000059034 13 1 -0.000037615 -0.000000645 0.000063629 14 6 0.000389192 -0.000001642 0.000027689 15 1 -0.000037591 0.000000894 0.000063619 16 1 0.000103266 0.000000011 -0.000059043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389192 RMS 0.000109861 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 = 0.0007626339 Magnitude of analytic gradient = 0.0007611382 Magnitude of difference = 0.0000048421 Angle between gradients (degrees)= 0.3463 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692832813 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14359 # OF POINTS ALONG THE PATH = 35 # 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 -1.449945 -0.729340 -0.236492 2 1 0 -2.035496 -1.177963 -1.044987 3 6 0 -1.444950 0.738898 -0.236270 4 1 0 -2.027242 1.191739 -1.044766 5 6 0 -0.806025 1.507756 0.649268 6 1 0 -0.213207 1.117506 1.465031 7 1 0 -0.828544 2.587103 0.617932 8 6 0 -0.816046 -1.502797 0.648654 9 1 0 -0.220385 -1.116837 1.464388 10 1 0 -0.845913 -2.581956 0.616994 11 6 0 2.158202 0.656805 -0.428035 12 1 0 2.772203 1.253154 0.233591 13 1 0 1.540733 1.252922 -1.088714 14 6 0 2.153930 -0.670647 -0.427799 15 1 0 1.532635 -1.263011 -1.088267 16 1 0 2.764081 -1.270700 0.234039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094439 0.000000 3 C 1.468246 2.162666 0.000000 4 H 2.162666 2.369716 1.094438 0.000000 5 C 2.490743 3.405170 1.335495 2.112106 0.000000 6 H 2.799204 3.858770 2.134235 3.097631 1.081294 7 H 3.480657 4.289261 2.127318 2.479614 1.080037 8 C 1.335495 2.112107 2.490744 3.405171 3.010569 9 H 2.134236 3.097632 2.799204 3.858770 2.809960 10 H 2.127318 2.479613 3.480657 4.289261 4.090034 11 C 3.869989 4.618887 3.609186 4.264324 3.266702 12 H 4.688048 5.537063 4.274296 4.967156 3.611278 13 H 3.687790 4.324411 3.147250 3.568770 2.931347 14 C 3.609426 4.264924 3.869811 4.618585 3.829731 15 H 3.147398 3.569408 3.687757 4.324398 4.020635 16 H 4.274633 4.967942 4.687816 5.536761 4.542894 6 7 8 9 10 6 H 0.000000 7 H 1.804420 0.000000 8 C 2.809960 4.090034 0.000000 9 H 2.234354 3.847794 1.081295 0.000000 10 H 3.847793 5.169089 1.080037 1.804422 0.000000 11 C 3.069125 3.706852 3.830052 3.519197 4.539424 12 H 3.232262 3.859082 4.543465 4.010898 5.286382 13 H 3.101008 3.210320 4.020801 3.903283 4.828230 14 C 3.519038 4.538902 3.266800 3.068685 3.707257 15 H 3.903096 4.828008 2.930989 3.100080 3.210144 16 H 4.010375 5.285544 3.611521 3.231791 3.859807 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083106 1.806933 0.000000 14 C 1.327459 2.126195 2.124367 0.000000 15 H 2.124367 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100793 1.081840 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403532 2.1661878 1.6073564 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 134.1249191474 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 -0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718469056600E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000274477 -0.000024278 0.000079052 2 1 -0.000026342 0.000005063 0.000035586 3 6 -0.000274120 0.000025852 0.000078650 4 1 -0.000026405 -0.000004835 0.000035311 5 6 -0.000103770 -0.000028693 -0.000110502 6 1 -0.000006532 0.000004203 -0.000037797 7 1 -0.000008365 -0.000001878 -0.000006395 8 6 -0.000103301 0.000029649 -0.000110759 9 1 -0.000006591 -0.000004193 -0.000038067 10 1 -0.000008346 0.000001956 -0.000006359 11 6 0.000359243 0.000284107 0.000038500 12 1 -0.000187001 -0.000193569 -0.000372611 13 1 0.000246506 -0.000191272 0.000374868 14 6 0.000357586 -0.000286528 0.000038571 15 1 0.000247695 0.000189706 0.000374703 16 1 -0.000185781 0.000194711 -0.000372752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374868 RMS 0.000179115 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 = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462115196 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 -1.449505 -0.729342 -0.236651 2 1 0 -2.034675 -1.177969 -1.045366 3 6 0 -1.444510 0.738897 -0.236429 4 1 0 -2.026423 1.191739 -1.045144 5 6 0 -0.805981 1.507753 0.649344 6 1 0 -0.213570 1.117505 1.465351 7 1 0 -0.828470 2.587102 0.617993 8 6 0 -0.816002 -1.502794 0.648730 9 1 0 -0.220751 -1.116833 1.464709 10 1 0 -0.845838 -2.581955 0.617055 11 6 0 2.157748 0.656808 -0.427963 12 1 0 2.772695 1.253141 0.231417 13 1 0 1.539340 1.252903 -1.086418 14 6 0 2.153476 -0.670646 -0.427727 15 1 0 1.531243 -1.262983 -1.085972 16 1 0 2.764574 -1.270690 0.231864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.468248 2.162648 0.000000 4 H 2.162648 2.369722 1.094399 0.000000 5 C 2.490724 3.405118 1.335460 2.112021 0.000000 6 H 2.799141 3.858668 2.134154 3.097504 1.081255 7 H 3.480647 4.289224 2.127299 2.479547 1.080038 8 C 1.335460 2.112021 2.490724 3.405119 3.010564 9 H 2.134153 3.097504 2.799141 3.858668 2.809941 10 H 2.127299 2.479547 3.480647 4.289225 4.090030 11 C 3.869145 4.617792 3.608281 4.263139 3.266250 12 H 4.687888 5.536359 4.274125 4.966378 3.611982 13 H 3.685728 4.322546 3.144844 3.566526 2.928882 14 C 3.608521 4.263738 3.868967 4.617492 3.829345 15 H 3.144992 3.567162 3.685696 4.322535 4.018820 16 H 4.274461 4.967162 4.687657 5.536059 4.543445 6 7 8 9 10 6 H 0.000000 7 H 1.804392 0.000000 8 C 2.809940 4.090031 0.000000 9 H 2.234350 3.847777 1.081255 0.000000 10 H 3.847776 5.169086 1.080038 1.804393 0.000000 11 C 3.069207 3.706421 3.829666 3.519271 4.539073 12 H 3.234002 3.859700 4.544016 4.012294 5.286820 13 H 3.098798 3.208056 4.018986 3.901515 4.826700 14 C 3.519109 4.538551 3.266348 3.068770 3.706826 15 H 3.901326 4.826478 2.928525 3.097872 3.207881 16 H 4.011771 5.285983 3.612226 3.233534 3.860423 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082276 1.804953 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099612 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099611 1.080997 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405352 2.1670689 1.6078158 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 134.1375062574 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451567489E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-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 -0.000290902 0.000000781 0.000057224 2 1 -0.000040099 0.000000157 0.000016201 3 6 -0.000290622 0.000001122 0.000056942 4 1 -0.000039995 0.000000099 0.000016108 5 6 -0.000091576 0.000000047 -0.000086813 6 1 0.000007838 0.000000055 -0.000018581 7 1 -0.000008730 0.000000041 -0.000006409 8 6 -0.000091230 0.000000639 -0.000086975 9 1 0.000007949 -0.000000093 -0.000018666 10 1 -0.000008737 0.000000024 -0.000006386 11 6 0.000361866 -0.000000712 0.000033349 12 1 0.000098773 -0.000000835 -0.000063302 13 1 -0.000037682 -0.000000799 0.000068704 14 6 0.000362000 -0.000001744 0.000033239 15 1 -0.000037652 0.000001052 0.000068684 16 1 0.000098798 0.000000166 -0.000063319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362000 RMS 0.000103704 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 = 0.0007206923 Magnitude of analytic gradient = 0.0007184844 Magnitude of difference = 0.0000063843 Angle between gradients (degrees)= 0.4770 Pt 36 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 = 0.765634394 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40481 # OF POINTS ALONG THE PATH = 36 # 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 -1.461648 -0.729306 -0.234176 2 1 0 -2.054777 -1.177898 -1.037165 3 6 0 -1.456640 0.738940 -0.233967 4 1 0 -2.046466 1.191796 -1.036994 5 6 0 -0.809638 1.507764 0.645702 6 1 0 -0.209324 1.117531 1.456027 7 1 0 -0.832645 2.587129 0.614774 8 6 0 -0.819645 -1.502778 0.645081 9 1 0 -0.216445 -1.116880 1.455340 10 1 0 -0.850020 -2.581951 0.613848 11 6 0 2.172685 0.656749 -0.426631 12 1 0 2.818823 1.253027 0.203815 13 1 0 1.523226 1.252804 -1.056226 14 6 0 2.168418 -0.670689 -0.426400 15 1 0 1.515142 -1.262775 -1.055792 16 1 0 2.810713 -1.270889 0.204252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094453 0.000000 3 C 1.468254 2.162674 0.000000 4 H 2.162674 2.369708 1.094452 0.000000 5 C 2.490739 3.405171 1.335485 2.112119 0.000000 6 H 2.799269 3.858846 2.134293 3.097702 1.081334 7 H 3.480675 4.289281 2.127330 2.479648 1.080053 8 C 1.335485 2.112120 2.490740 3.405171 3.010558 9 H 2.134294 3.097704 2.799269 3.858846 2.810008 10 H 2.127329 2.479647 3.480675 4.289281 4.090039 11 C 3.894427 4.648667 3.635364 4.296516 3.281519 12 H 4.737501 5.585822 4.328456 5.021394 3.664135 13 H 3.676139 4.325595 3.133651 3.570265 2.898933 14 C 3.635625 4.297170 3.894244 4.648325 3.842379 15 H 3.133836 3.570977 3.676105 4.325543 3.996945 16 H 4.328811 5.022226 4.737273 5.585490 4.585055 6 7 8 9 10 6 H 0.000000 7 H 1.804426 0.000000 8 C 2.810007 4.090039 0.000000 9 H 2.234422 3.847848 1.081335 0.000000 10 H 3.847847 5.169109 1.080053 1.804428 0.000000 11 C 3.070942 3.720604 3.842676 3.520726 4.550662 12 H 3.279644 3.909212 4.585589 4.049151 5.323119 13 H 3.054740 3.181633 3.997089 3.866500 4.809032 14 C 3.520642 4.550143 3.281610 3.070441 3.721023 15 H 3.866377 4.808810 2.898586 3.053762 3.181496 16 H 4.048717 5.322301 3.664369 3.279120 3.909938 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083267 1.807284 0.000000 14 C 1.327445 2.126236 2.124330 0.000000 15 H 2.124330 3.100879 2.515592 1.083268 0.000000 16 H 2.126237 2.523929 3.100880 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): 4.0525999 2.1421268 1.5921819 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 133.9970422086 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 -0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717729378509E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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 -0.000259103 -0.000024735 0.000077126 2 1 -0.000024052 0.000005056 0.000035064 3 6 -0.000258698 0.000026168 0.000076653 4 1 -0.000024126 -0.000004829 0.000034742 5 6 -0.000098957 -0.000028925 -0.000109616 6 1 -0.000007060 0.000004118 -0.000036877 7 1 -0.000007805 -0.000001841 -0.000006440 8 6 -0.000098505 0.000029872 -0.000109874 9 1 -0.000007137 -0.000004116 -0.000037188 10 1 -0.000007790 0.000001919 -0.000006392 11 6 0.000340320 0.000302039 0.000040315 12 1 -0.000227279 -0.000206049 -0.000379701 13 1 0.000283172 -0.000203017 0.000380971 14 6 0.000338624 -0.000304324 0.000040351 15 1 0.000284401 0.000201168 0.000380755 16 1 -0.000226007 0.000207495 -0.000379887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380971 RMS 0.000184075 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 = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511658405 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 -1.461147 -0.729308 -0.234362 2 1 0 -2.053836 -1.177903 -1.037619 3 6 0 -1.456140 0.738939 -0.234153 4 1 0 -2.045529 1.191795 -1.037446 5 6 0 -0.809596 1.507762 0.645801 6 1 0 -0.209751 1.117531 1.456421 7 1 0 -0.832571 2.587128 0.614854 8 6 0 -0.819604 -1.502776 0.645180 9 1 0 -0.216875 -1.116878 1.455736 10 1 0 -0.849945 -2.581951 0.613928 11 6 0 2.172177 0.656752 -0.426555 12 1 0 2.819237 1.253013 0.201418 13 1 0 1.521812 1.252786 -1.053712 14 6 0 2.167911 -0.670688 -0.426325 15 1 0 1.513729 -1.262747 -1.053279 16 1 0 2.811127 -1.270877 0.201855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.468256 2.162657 0.000000 4 H 2.162657 2.369713 1.094413 0.000000 5 C 2.490720 3.405118 1.335449 2.112034 0.000000 6 H 2.799206 3.858744 2.134211 3.097575 1.081295 7 H 3.480664 4.289244 2.127311 2.479580 1.080054 8 C 1.335449 2.112034 2.490721 3.405119 3.010554 9 H 2.134211 3.097575 2.799207 3.858744 2.809990 10 H 2.127310 2.479579 3.480664 4.289245 4.090036 11 C 3.893475 4.647424 3.634344 4.295172 3.281027 12 H 4.737214 5.584927 4.328145 5.020407 3.664806 13 H 3.673973 4.323629 3.131120 3.567899 2.896346 14 C 3.634604 4.295823 3.893292 4.647084 3.841958 15 H 3.131305 3.568608 3.673940 4.323580 3.995051 16 H 4.328500 5.021236 4.736986 5.584598 4.585582 6 7 8 9 10 6 H 0.000000 7 H 1.804399 0.000000 8 C 2.809989 4.090036 0.000000 9 H 2.234420 3.847833 1.081296 0.000000 10 H 3.847832 5.169108 1.080054 1.804400 0.000000 11 C 3.071074 3.720134 3.842256 3.520845 4.550277 12 H 3.281487 3.909795 4.586116 4.050638 5.323534 13 H 3.052437 3.179261 3.995195 3.864669 4.807438 14 C 3.520757 4.549759 3.281118 3.070577 3.720552 15 H 3.864544 4.807216 2.896000 3.051462 3.179124 16 H 4.050202 5.322716 3.665041 3.280965 3.910520 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 2.123867 0.000000 15 H 2.123867 3.099624 2.515547 1.082386 0.000000 16 H 2.125773 2.523903 3.099623 1.081002 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527539 2.1430876 1.5926916 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 134.0106014423 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709817763E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000276217 0.000000686 0.000055008 2 1 -0.000038000 0.000000156 0.000015633 3 6 -0.000275881 0.000001113 0.000054671 4 1 -0.000037880 0.000000085 0.000015524 5 6 -0.000086570 0.000000225 -0.000084964 6 1 0.000007275 0.000000107 -0.000017942 7 1 -0.000008171 0.000000057 -0.000006379 8 6 -0.000086237 0.000000426 -0.000085114 9 1 0.000007396 -0.000000142 -0.000018037 10 1 -0.000008187 0.000000004 -0.000006349 11 6 0.000343129 -0.000000413 0.000033778 12 1 0.000092345 -0.000000991 -0.000065751 13 1 -0.000034357 -0.000000960 0.000071072 14 6 0.000343301 -0.000001911 0.000033592 15 1 -0.000034320 0.000001194 0.000071039 16 1 0.000092377 0.000000364 -0.000065781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343301 RMS 0.000098762 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 = 0.0006871397 Magnitude of analytic gradient = 0.0006842430 Magnitude of difference = 0.0000079431 Angle between gradients (degrees)= 0.6180 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822021116 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66602 # OF POINTS ALONG THE PATH = 37 # 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 -1.473243 -0.729273 -0.231857 2 1 0 -2.073721 -1.177833 -1.029400 3 6 0 -1.468219 0.738982 -0.231664 4 1 0 -2.065344 1.191851 -1.029289 5 6 0 -0.813339 1.507780 0.642164 6 1 0 -0.205817 1.117578 1.447163 7 1 0 -0.836783 2.587163 0.611594 8 6 0 -0.823332 -1.502766 0.641537 9 1 0 -0.212872 -1.116943 1.446426 10 1 0 -0.854167 -2.581955 0.610685 11 6 0 2.187150 0.656693 -0.425249 12 1 0 2.863960 1.252903 0.172243 13 1 0 1.507196 1.252685 -1.022053 14 6 0 2.182893 -0.670731 -0.425028 15 1 0 1.499132 -1.262546 -1.021639 16 1 0 2.855866 -1.271072 0.172661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094466 0.000000 3 C 1.468264 2.162683 0.000000 4 H 2.162683 2.369699 1.094465 0.000000 5 C 2.490741 3.405174 1.335474 2.112127 0.000000 6 H 2.799346 3.858931 2.134351 3.097769 1.081371 7 H 3.480695 4.289298 2.127338 2.479668 1.080070 8 C 1.335475 2.112128 2.490742 3.405175 3.010563 9 H 2.134352 3.097770 2.799347 3.858931 2.810084 10 H 2.127337 2.479667 3.480695 4.289298 4.090060 11 C 3.918773 4.678196 3.661416 4.328391 3.296461 12 H 4.785776 5.633216 4.381213 5.073997 3.715955 13 H 3.665458 4.327868 3.121169 3.573065 2.866980 14 C 3.661703 4.329109 3.918583 4.677805 3.855154 15 H 3.121401 3.573865 3.665425 4.327772 3.973722 16 H 4.381594 5.074887 4.785552 5.632848 4.626610 6 7 8 9 10 6 H 0.000000 7 H 1.804432 0.000000 8 C 2.810083 4.090061 0.000000 9 H 2.234533 3.847936 1.081373 0.000000 10 H 3.847935 5.169147 1.080070 1.804434 0.000000 11 C 3.073212 3.734425 3.855425 3.522650 4.561975 12 H 3.326750 3.958381 4.627102 4.087372 5.359370 13 H 3.008271 3.153390 3.973840 3.829773 4.790234 14 C 3.522652 4.561458 3.296548 3.072643 3.734865 15 H 3.829729 4.790011 2.866653 3.007241 3.153306 16 H 4.087041 5.358572 3.716184 3.326167 3.959119 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126253 2.124272 0.000000 15 H 2.124272 3.100902 2.515244 1.083383 0.000000 16 H 2.126254 2.523988 3.100903 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): 4.0650264 2.1184520 1.5771887 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 133.8719169227 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717019418202E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=4.92D-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=9.21D-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 -0.000244367 -0.000023875 0.000073893 2 1 -0.000021969 0.000004801 0.000033185 3 6 -0.000243921 0.000025173 0.000073346 4 1 -0.000022052 -0.000004572 0.000032814 5 6 -0.000099290 -0.000027689 -0.000102707 6 1 -0.000007842 0.000003821 -0.000034217 7 1 -0.000007730 -0.000001725 -0.000006110 8 6 -0.000098861 0.000028663 -0.000102962 9 1 -0.000007934 -0.000003825 -0.000034568 10 1 -0.000007721 0.000001805 -0.000006050 11 6 0.000327344 0.000304522 0.000037204 12 1 -0.000253460 -0.000208046 -0.000366346 13 1 0.000306553 -0.000204265 0.000366089 14 6 0.000325729 -0.000306713 0.000037191 15 1 0.000307740 0.000202193 0.000365821 16 1 -0.000252219 0.000209731 -0.000366583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366583 RMS 0.000182871 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 = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552991006 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 -1.472704 -0.729275 -0.232065 2 1 0 -2.072710 -1.177839 -1.029910 3 6 0 -1.467681 0.738981 -0.231872 4 1 0 -2.064337 1.191850 -1.029796 5 6 0 -0.813296 1.507779 0.642275 6 1 0 -0.206277 1.117580 1.447606 7 1 0 -0.836705 2.587163 0.611681 8 6 0 -0.823289 -1.502765 0.641648 9 1 0 -0.213336 -1.116942 1.446871 10 1 0 -0.854088 -2.581955 0.610772 11 6 0 2.186606 0.656696 -0.425164 12 1 0 2.864321 1.252888 0.169675 13 1 0 1.505768 1.252670 -1.019361 14 6 0 2.182348 -0.670729 -0.424943 15 1 0 1.497703 -1.262522 -1.018948 16 1 0 2.856227 -1.271059 0.170093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.468265 2.162667 0.000000 4 H 2.162667 2.369704 1.094428 0.000000 5 C 2.490723 3.405124 1.335440 2.112045 0.000000 6 H 2.799287 3.858835 2.134273 3.097648 1.081335 7 H 3.480684 4.289262 2.127319 2.479602 1.080071 8 C 1.335440 2.112045 2.490724 3.405125 3.010560 9 H 2.134273 3.097648 2.799288 3.858835 2.810069 10 H 2.127319 2.479601 3.480685 4.289263 4.090059 11 C 3.917748 4.676859 3.660320 4.326949 3.295934 12 H 4.785411 5.632204 4.380820 5.072881 3.716610 13 H 3.663228 4.325852 3.118559 3.570638 2.864293 14 C 3.660606 4.327663 3.917559 4.676471 3.854703 15 H 3.118791 3.571435 3.663196 4.325759 3.971768 16 H 4.381199 5.073768 4.785187 5.631838 4.627126 6 7 8 9 10 6 H 0.000000 7 H 1.804407 0.000000 8 C 2.810068 4.090059 0.000000 9 H 2.234534 3.847925 1.081336 0.000000 10 H 3.847923 5.169147 1.080071 1.804408 0.000000 11 C 3.073364 3.733920 3.854974 3.522787 4.561562 12 H 3.328662 3.958946 4.627619 4.088925 5.359773 13 H 3.005873 3.150928 3.971887 3.827883 4.788592 14 C 3.522786 4.561045 3.296021 3.072800 3.734359 15 H 3.827835 4.788369 2.863966 3.004848 3.150844 16 H 4.088590 5.358976 3.716839 3.328082 3.959683 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082495 1.805401 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123808 3.099638 2.515205 1.082496 0.000000 16 H 2.125785 2.523961 3.099637 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): 4.0651570 2.1194605 1.5777300 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 133.8859477677 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999695112E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000261275 0.000000604 0.000052606 2 1 -0.000035404 0.000000149 0.000014654 3 6 -0.000260877 0.000001089 0.000052207 4 1 -0.000035267 0.000000074 0.000014528 5 6 -0.000087623 0.000000367 -0.000078208 6 1 0.000005742 0.000000151 -0.000016505 7 1 -0.000008101 0.000000068 -0.000005960 8 6 -0.000087296 0.000000291 -0.000078347 9 1 0.000005874 -0.000000175 -0.000016610 10 1 -0.000008125 -0.000000009 -0.000005921 11 6 0.000330181 -0.000000116 0.000029501 12 1 0.000084081 -0.000001151 -0.000065635 13 1 -0.000028237 -0.000001102 0.000070098 14 6 0.000330396 -0.000002117 0.000029223 15 1 -0.000028191 0.000001297 0.000070050 16 1 0.000084122 0.000000578 -0.000065680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330396 RMS 0.000094340 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 = 0.0006569378 Magnitude of analytic gradient = 0.0006536098 Magnitude of difference = 0.0000090734 Angle between gradients (degrees)= 0.7381 Pt 38 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 = 0.855988055 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92717 # OF POINTS ALONG THE PATH = 38 # 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 -1.484818 -0.729241 -0.229528 2 1 0 -2.092236 -1.177773 -1.021832 3 6 0 -1.479774 0.739025 -0.229355 4 1 0 -2.083777 1.191906 -1.021794 5 6 0 -0.817422 1.507803 0.638823 6 1 0 -0.203161 1.117647 1.438757 7 1 0 -0.841240 2.587204 0.608549 8 6 0 -0.827400 -1.502758 0.638189 9 1 0 -0.210139 -1.117021 1.437960 10 1 0 -0.858638 -2.581963 0.607664 11 6 0 2.201974 0.656636 -0.424062 12 1 0 2.907270 1.252779 0.139543 13 1 0 1.493735 1.252573 -0.987207 14 6 0 2.197727 -0.670774 -0.423856 15 1 0 1.485693 -1.262340 -0.986824 16 1 0 2.899196 -1.271244 0.139932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094478 0.000000 3 C 1.468275 2.162694 0.000000 4 H 2.162693 2.369694 1.094477 0.000000 5 C 2.490746 3.405179 1.335463 2.112130 0.000000 6 H 2.799431 3.859022 2.134407 3.097829 1.081403 7 H 3.480714 4.289310 2.127340 2.479672 1.080088 8 C 1.335463 2.112131 2.490747 3.405179 3.010578 9 H 2.134408 3.097831 2.799432 3.859022 2.810180 10 H 2.127339 2.479672 3.480715 4.289311 4.090092 11 C 3.943467 4.707719 3.687813 4.360213 3.312244 12 H 4.832707 5.679034 4.432401 5.124740 3.766649 13 H 3.656972 4.332085 3.111242 3.578193 2.837351 14 C 3.688133 4.361010 3.943270 4.707269 3.868670 15 H 3.111532 3.579099 3.656941 4.331936 3.952310 16 H 4.432815 5.125702 4.832487 5.678621 4.667466 6 7 8 9 10 6 H 0.000000 7 H 1.804436 0.000000 8 C 2.810179 4.090093 0.000000 9 H 2.234679 3.848051 1.081405 0.000000 10 H 3.848049 5.169197 1.080088 1.804438 0.000000 11 C 3.076897 3.748937 3.868910 3.525801 4.573875 12 H 3.373573 4.006492 4.667911 4.125540 5.395039 13 H 2.963606 3.127265 3.952395 3.794680 4.772938 14 C 3.525909 4.573358 3.312330 3.076250 3.749406 15 H 3.794734 4.772717 2.837052 2.962523 3.127249 16 H 4.125331 5.394264 3.766879 3.372926 4.007253 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 2.126247 2.124202 0.000000 15 H 2.124201 3.100872 2.514926 1.083455 0.000000 16 H 2.126248 2.524036 3.100873 1.081887 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): 4.0772472 2.0944933 1.5620654 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 133.7433659111 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716349108178E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=1.99D-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=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 -0.000229293 -0.000021723 0.000069034 2 1 -0.000020095 0.000004311 0.000030007 3 6 -0.000228807 0.000022884 0.000068402 4 1 -0.000020184 -0.000004079 0.000029584 5 6 -0.000102756 -0.000025044 -0.000090524 6 1 -0.000008609 0.000003335 -0.000030057 7 1 -0.000007979 -0.000001539 -0.000005450 8 6 -0.000102348 0.000026070 -0.000090786 9 1 -0.000008712 -0.000003346 -0.000030453 10 1 -0.000007975 0.000001623 -0.000005377 11 6 0.000317304 0.000293859 0.000029989 12 1 -0.000264942 -0.000201013 -0.000337245 13 1 0.000315627 -0.000196677 0.000335409 14 6 0.000315871 -0.000295984 0.000029913 15 1 0.000316703 0.000194459 0.000335090 16 1 -0.000263804 0.000202861 -0.000337535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337535 RMS 0.000175913 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.580001985 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 -1.484276 -0.729243 -0.229746 2 1 0 -2.091224 -1.177778 -1.022361 3 6 0 -1.479233 0.739024 -0.229572 4 1 0 -2.082771 1.191905 -1.022320 5 6 0 -0.817371 1.507802 0.638931 6 1 0 -0.203612 1.117650 1.439209 7 1 0 -0.841154 2.587205 0.608631 8 6 0 -0.827350 -1.502758 0.638298 9 1 0 -0.210595 -1.117022 1.438415 10 1 0 -0.858551 -2.581965 0.607744 11 6 0 2.201418 0.656639 -0.423965 12 1 0 2.907590 1.252764 0.136878 13 1 0 1.492330 1.252562 -0.984403 14 6 0 2.197171 -0.670772 -0.423759 15 1 0 1.484288 -1.262320 -0.984020 16 1 0 2.899516 -1.271230 0.137268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.468276 2.162678 0.000000 4 H 2.162679 2.369698 1.094444 0.000000 5 C 2.490730 3.405134 1.335432 2.112056 0.000000 6 H 2.799379 3.858937 2.134337 3.097721 1.081371 7 H 3.480705 4.289278 2.127322 2.479611 1.080090 8 C 1.335432 2.112056 2.490731 3.405135 3.010577 9 H 2.134337 3.097721 2.799380 3.858937 2.810170 10 H 2.127322 2.479610 3.480705 4.289279 4.090093 11 C 3.942427 4.706372 3.686701 4.358763 3.311694 12 H 4.832313 5.677985 4.431978 5.123586 3.767285 13 H 3.654756 4.330110 3.108645 3.575816 2.834622 14 C 3.687020 4.359554 3.942231 4.705927 3.868200 15 H 3.108935 3.576717 3.654727 4.329965 3.950340 16 H 4.432390 5.124545 4.832094 5.677575 4.667970 6 7 8 9 10 6 H 0.000000 7 H 1.804414 0.000000 8 C 2.810169 4.090094 0.000000 9 H 2.234683 3.848044 1.081372 0.000000 10 H 3.848042 5.169199 1.080089 1.804416 0.000000 11 C 3.077031 3.748411 3.868441 3.525924 4.573444 12 H 3.375485 4.007039 4.668415 4.127101 5.395431 13 H 2.961134 3.124768 3.950426 3.792747 4.771286 14 C 3.526027 4.572928 3.311781 3.076389 3.748879 15 H 3.792796 4.771065 2.834325 2.960056 3.124752 16 H 4.126888 5.394656 3.767514 3.374842 4.007798 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805611 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123756 3.099653 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099652 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): 4.0773675 2.0955021 1.5626096 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 133.7572896192 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330898002E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000245049 0.000000545 0.000049639 2 1 -0.000032321 0.000000134 0.000013273 3 6 -0.000244585 0.000001037 0.000049172 4 1 -0.000032166 0.000000068 0.000013129 5 6 -0.000092631 0.000000457 -0.000067377 6 1 0.000003524 0.000000176 -0.000014390 7 1 -0.000008357 0.000000074 -0.000005205 8 6 -0.000092299 0.000000238 -0.000067506 9 1 0.000003670 -0.000000185 -0.000014508 10 1 -0.000008388 -0.000000012 -0.000005157 11 6 0.000319986 0.000000096 0.000021653 12 1 0.000074633 -0.000001248 -0.000062758 13 1 -0.000020501 -0.000001167 0.000065823 14 6 0.000320247 -0.000002260 0.000021274 15 1 -0.000020448 0.000001309 0.000065758 16 1 0.000074683 0.000000738 -0.000062819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320247 RMS 0.000089957 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 = 0.0006265082 Magnitude of analytic gradient = 0.0006232370 Magnitude of difference = 0.0000093245 Angle between gradients (degrees)= 0.8006 Pt 39 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 = 0.872940962 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18824 # OF POINTS ALONG THE PATH = 39 # 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 -1.496435 -0.729209 -0.227191 2 1 0 -2.110226 -1.177717 -1.014597 3 6 0 -1.491365 0.739069 -0.227043 4 1 0 -2.101667 1.191962 -1.014650 5 6 0 -0.822119 1.507829 0.635826 6 1 0 -0.201739 1.117730 1.431087 7 1 0 -0.846242 2.587249 0.605783 8 6 0 -0.832079 -1.502750 0.635186 9 1 0 -0.208624 -1.117104 1.430217 10 1 0 -0.863660 -2.581971 0.604929 11 6 0 2.217440 0.656577 -0.423216 12 1 0 2.948528 1.252654 0.106460 13 1 0 1.483622 1.252473 -0.952704 14 6 0 2.213208 -0.670820 -0.423032 15 1 0 1.475610 -1.262170 -0.952362 16 1 0 2.940481 -1.271400 0.106809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094490 0.000000 3 C 1.468287 2.162706 0.000000 4 H 2.162706 2.369695 1.094489 0.000000 5 C 2.490751 3.405184 1.335450 2.112129 0.000000 6 H 2.799519 3.859116 2.134459 3.097881 1.081429 7 H 3.480732 4.289319 2.127335 2.479662 1.080107 8 C 1.335451 2.112130 2.490752 3.405185 3.010595 9 H 2.134461 3.097884 2.799521 3.859116 2.810286 10 H 2.127335 2.479661 3.480732 4.289320 4.090128 11 C 3.968841 4.737411 3.714906 4.392166 3.329432 12 H 4.878196 5.723152 4.481924 5.173494 3.816166 13 H 3.651599 4.338825 3.104950 3.586335 2.811597 14 C 3.715268 4.393060 3.968634 4.736889 3.883413 15 H 3.105313 3.587370 3.651573 4.338612 3.933801 16 H 4.482382 5.174551 4.877981 5.722681 4.707561 6 7 8 9 10 6 H 0.000000 7 H 1.804438 0.000000 8 C 2.810284 4.090129 0.000000 9 H 2.234845 3.848179 1.081431 0.000000 10 H 3.848176 5.169249 1.080107 1.804441 0.000000 11 C 3.082780 3.764636 3.883616 3.530857 4.586769 12 H 3.420091 4.053486 4.707949 4.163616 5.430064 13 H 2.922509 3.104638 3.933843 3.762567 4.758037 14 C 3.531096 4.586252 3.329520 3.082041 3.765145 15 H 3.762745 4.757819 2.811337 2.921365 3.104708 16 H 4.163556 5.429311 3.816401 3.419369 4.054283 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083484 1.807699 0.000000 14 C 1.327404 2.126219 2.124124 0.000000 15 H 2.124123 3.100795 2.514656 1.083484 0.000000 16 H 2.126220 2.524066 3.100797 1.081829 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0888989 2.0697748 1.5465952 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 133.6064537252 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000407 -0.000001 -0.000053 Rot= 1.000000 -0.000001 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726930353E-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=1.94D-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=8.56D-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 -0.000213074 -0.000018632 0.000062615 2 1 -0.000018352 0.000003666 0.000025909 3 6 -0.000212536 0.000019646 0.000061875 4 1 -0.000018441 -0.000003426 0.000025422 5 6 -0.000106910 -0.000021408 -0.000074910 6 1 -0.000009166 0.000002738 -0.000025006 7 1 -0.000008337 -0.000001314 -0.000004564 8 6 -0.000106503 0.000022500 -0.000075195 9 1 -0.000009272 -0.000002757 -0.000025458 10 1 -0.000008339 0.000001403 -0.000004478 11 6 0.000306789 0.000271936 0.000020310 12 1 -0.000261008 -0.000186122 -0.000297079 13 1 0.000309331 -0.000181658 0.000294090 14 6 0.000305614 -0.000273999 0.000020162 15 1 0.000310239 0.000179381 0.000293727 16 1 -0.000260036 0.000188047 -0.000297419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310239 RMS 0.000163772 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 = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587896786 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 -1.495919 -0.729211 -0.227407 2 1 0 -2.109275 -1.177722 -1.015110 3 6 0 -1.490851 0.739067 -0.227258 4 1 0 -2.100722 1.191960 -1.015159 5 6 0 -0.822058 1.507830 0.635921 6 1 0 -0.202146 1.117735 1.431512 7 1 0 -0.846147 2.587251 0.605848 8 6 0 -0.832019 -1.502751 0.635281 9 1 0 -0.209037 -1.117107 1.430646 10 1 0 -0.863564 -2.581973 0.604993 11 6 0 2.216900 0.656579 -0.423108 12 1 0 2.948826 1.252640 0.103769 13 1 0 1.482271 1.252466 -0.949855 14 6 0 2.212667 -0.670818 -0.422923 15 1 0 1.474258 -1.262155 -0.949513 16 1 0 2.940779 -1.271387 0.104119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094461 0.000000 3 C 1.468288 2.162693 0.000000 4 H 2.162693 2.369698 1.094460 0.000000 5 C 2.490738 3.405146 1.335424 2.112065 0.000000 6 H 2.799477 3.859045 2.134401 3.097790 1.081402 7 H 3.480724 4.289291 2.127320 2.479609 1.080108 8 C 1.335424 2.112065 2.490739 3.405147 3.010597 9 H 2.134401 3.097790 2.799478 3.859045 2.810281 10 H 2.127320 2.479607 3.480724 4.289292 4.090131 11 C 3.967838 4.736129 3.713836 4.390787 3.328879 12 H 4.877824 5.722144 4.481525 5.172390 3.816788 13 H 3.649465 4.336966 3.102447 3.584098 2.808883 14 C 3.714196 4.391677 3.967633 4.735611 3.882939 15 H 3.102808 3.585128 3.649441 4.336758 3.931855 16 H 4.481981 5.173441 4.877610 5.721677 4.708057 6 7 8 9 10 6 H 0.000000 7 H 1.804421 0.000000 8 C 2.810280 4.090132 0.000000 9 H 2.234854 3.848178 1.081403 0.000000 10 H 3.848175 5.169254 1.080108 1.804423 0.000000 11 C 3.082867 3.764107 3.883143 3.530940 4.586335 12 H 3.421948 4.054021 4.708447 4.165141 5.430451 13 H 2.919987 3.102159 3.931897 3.760610 4.756408 14 C 3.531173 4.585818 3.328968 3.082133 3.764615 15 H 3.760784 4.756191 2.808625 2.918849 3.102228 16 H 4.165076 5.429698 3.817023 3.421230 4.054816 11 12 13 14 15 11 C 0.000000 12 H 1.081020 0.000000 13 H 1.082693 1.805798 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123714 3.099669 2.514634 1.082693 0.000000 16 H 2.125799 2.524039 3.099668 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): 4.0890216 2.0707388 1.5471156 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 133.6197375464 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711420341E-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 -0.000226932 0.000000504 0.000045872 2 1 -0.000028870 0.000000112 0.000011590 3 6 -0.000226380 0.000000955 0.000045318 4 1 -0.000028687 0.000000066 0.000011420 5 6 -0.000098880 0.000000475 -0.000054115 6 1 0.000001022 0.000000181 -0.000011861 7 1 -0.000008724 0.000000072 -0.000004236 8 6 -0.000098511 0.000000268 -0.000054252 9 1 0.000001191 -0.000000172 -0.000011997 10 1 -0.000008762 -0.000000007 -0.000004179 11 6 0.000309266 0.000000215 0.000012083 12 1 0.000064902 -0.000001266 -0.000057728 13 1 -0.000012609 -0.000001156 0.000059185 14 6 0.000309567 -0.000002314 0.000011600 15 1 -0.000012550 0.000001243 0.000059104 16 1 0.000064958 0.000000823 -0.000057806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309567 RMS 0.000085250 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 = 0.0005934182 Magnitude of analytic gradient = 0.0005906288 Magnitude of difference = 0.0000087788 Angle between gradients (degrees)= 0.8056 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869015702 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44924 # OF POINTS ALONG THE PATH = 40 # 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 -1.508081 -0.729178 -0.224869 2 1 0 -2.127562 -1.177668 -1.007832 3 6 0 -1.502978 0.739112 -0.224755 4 1 0 -2.118870 1.192019 -1.008004 5 6 0 -0.827559 1.507856 0.633287 6 1 0 -0.201799 1.117821 1.424378 7 1 0 -0.851916 2.587294 0.603408 8 6 0 -0.837497 -1.502736 0.632638 9 1 0 -0.208562 -1.117184 1.423412 10 1 0 -0.869361 -2.581973 0.602594 11 6 0 2.233668 0.656516 -0.422802 12 1 0 2.987704 1.252526 0.073582 13 1 0 1.477107 1.252388 -0.919278 14 6 0 2.229454 -0.670869 -0.422646 15 1 0 1.469129 -1.262040 -0.918992 16 1 0 2.979690 -1.271540 0.073878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094500 0.000000 3 C 1.468299 2.162721 0.000000 4 H 2.162721 2.369703 1.094499 0.000000 5 C 2.490756 3.405190 1.335437 2.112125 0.000000 6 H 2.799606 3.859207 2.134508 3.097926 1.081447 7 H 3.480745 4.289325 2.127325 2.479640 1.080126 8 C 1.335437 2.112126 2.490756 3.405191 3.010608 9 H 2.134509 3.097929 2.799607 3.859207 2.810390 10 H 2.127324 2.479639 3.480745 4.289326 4.090158 11 C 3.994998 4.767265 3.742802 4.424230 3.348316 12 H 4.922225 5.765522 4.529770 5.220209 3.864543 13 H 3.649678 4.348178 3.102695 3.597578 2.790556 14 C 3.743218 4.425254 3.994778 4.766646 3.899637 15 H 3.103148 3.598777 3.649657 4.347881 3.918759 16 H 4.530286 5.221391 4.922013 5.764972 4.746908 6 7 8 9 10 6 H 0.000000 7 H 1.804437 0.000000 8 C 2.810388 4.090160 0.000000 9 H 2.235016 3.848308 1.081449 0.000000 10 H 3.848304 5.169297 1.080126 1.804440 0.000000 11 C 3.091339 3.781778 3.899792 3.538221 4.600874 12 H 3.466370 4.099390 4.747228 4.201628 5.464448 13 H 2.886096 3.086243 3.918743 3.734240 4.745981 14 C 3.538630 4.600354 3.348405 3.090477 3.782340 15 H 3.734585 4.745770 2.790344 2.884873 3.086420 16 H 4.201758 5.463718 3.864788 3.465547 4.100241 11 12 13 14 15 11 C 0.000000 12 H 1.081755 0.000000 13 H 1.083484 1.807671 0.000000 14 C 1.327391 2.126178 2.124050 0.000000 15 H 2.124048 3.100696 2.514441 1.083483 0.000000 16 H 2.126180 2.524079 3.100698 1.081756 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): 4.0996963 2.0441373 1.5307190 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 133.4586816586 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000409 -0.000001 -0.000056 Rot= 1.000000 -0.000001 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157912951E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.000195451 -0.000015002 0.000054946 2 1 -0.000016722 0.000002947 0.000021352 3 6 -0.000194835 0.000015844 0.000054049 4 1 -0.000016808 -0.000002694 0.000020774 5 6 -0.000109442 -0.000017200 -0.000058115 6 1 -0.000009329 0.000002105 -0.000019676 7 1 -0.000008600 -0.000001067 -0.000003598 8 6 -0.000109006 0.000018368 -0.000058462 9 1 -0.000009435 -0.000002139 -0.000020211 10 1 -0.000008609 0.000001162 -0.000003494 11 6 0.000293057 0.000244661 0.000010271 12 1 -0.000246841 -0.000167381 -0.000253889 13 1 0.000292598 -0.000163263 0.000250341 14 6 0.000292178 -0.000246652 0.000010047 15 1 0.000293312 0.000160989 0.000249939 16 1 -0.000246067 0.000169322 -0.000254273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293312 RMS 0.000148974 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573560092 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 -1.507615 -0.729180 -0.225071 2 1 0 -2.126713 -1.177672 -1.008303 3 6 0 -1.502513 0.739111 -0.224955 4 1 0 -2.118028 1.192017 -1.008471 5 6 0 -0.827491 1.507858 0.633361 6 1 0 -0.202144 1.117829 1.424753 7 1 0 -0.851816 2.587297 0.603452 8 6 0 -0.837430 -1.502738 0.632714 9 1 0 -0.208913 -1.117190 1.423792 10 1 0 -0.869260 -2.581977 0.602637 11 6 0 2.233167 0.656518 -0.422686 12 1 0 2.987979 1.252514 0.070940 13 1 0 1.475854 1.252385 -0.916462 14 6 0 2.228952 -0.670867 -0.422530 15 1 0 1.467876 -1.262030 -0.916176 16 1 0 2.979966 -1.271528 0.071236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.468300 2.162710 0.000000 4 H 2.162710 2.369705 1.094477 0.000000 5 C 2.490746 3.405159 1.335416 2.112073 0.000000 6 H 2.799574 3.859152 2.134462 3.097853 1.081427 7 H 3.480739 4.289302 2.127312 2.479596 1.080127 8 C 1.335416 2.112073 2.490747 3.405161 3.010613 9 H 2.134462 3.097854 2.799575 3.859152 2.810391 10 H 2.127312 2.479594 3.480739 4.289303 4.090164 11 C 3.994078 4.766104 3.741821 4.422985 3.347782 12 H 4.921900 5.764603 4.529422 5.219205 3.865143 13 H 3.647698 4.346504 3.100371 3.595566 2.787941 14 C 3.742235 4.424003 3.993859 4.765490 3.899179 15 H 3.100823 3.596759 3.647679 4.346213 3.916894 16 H 4.529936 5.220381 4.921688 5.764058 4.747389 6 7 8 9 10 6 H 0.000000 7 H 1.804424 0.000000 8 C 2.810389 4.090165 0.000000 9 H 2.235029 3.848312 1.081428 0.000000 10 H 3.848309 5.169304 1.080127 1.804427 0.000000 11 C 3.091372 3.781268 3.899336 3.538259 4.600456 12 H 3.468117 4.099908 4.747711 4.203073 5.464825 13 H 2.883586 3.083857 3.916878 3.732306 4.744423 14 C 3.538660 4.599936 3.347872 3.090517 3.781829 15 H 3.732646 4.744214 2.787730 2.882369 3.084033 16 H 4.203196 5.464096 3.865388 3.467301 4.100756 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082772 1.805959 0.000000 14 C 1.327392 2.125801 2.123682 0.000000 15 H 2.123682 3.099684 2.514428 1.082772 0.000000 16 H 2.125801 2.524055 3.099684 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): 4.0998265 2.0450172 1.5311927 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 133.4709028988 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145353105E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-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 -0.000206898 0.000000473 0.000041302 2 1 -0.000025251 0.000000088 0.000009767 3 6 -0.000206219 0.000000853 0.000040627 4 1 -0.000025026 0.000000065 0.000009559 5 6 -0.000103749 0.000000439 -0.000040426 6 1 -0.000001353 0.000000169 -0.000009241 7 1 -0.000008994 0.000000065 -0.000003209 8 6 -0.000103302 0.000000350 -0.000040598 9 1 -0.000001144 -0.000000142 -0.000009408 10 1 -0.000009042 0.000000002 -0.000003139 11 6 0.000295367 0.000000227 0.000002803 12 1 0.000055748 -0.000001196 -0.000051635 13 1 -0.000005858 -0.000001070 0.000051604 14 6 0.000295705 -0.000002248 0.000002217 15 1 -0.000005794 0.000001109 0.000051507 16 1 0.000055810 0.000000816 -0.000051729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295705 RMS 0.000079957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560581 Magnitude of analytic gradient = 0.0005539611 Magnitude of difference = 0.0000076856 Angle between gradients (degrees)= 0.7633 Pt 41 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 = 0.854656883 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71024 # OF POINTS ALONG THE PATH = 41 # 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 -1.519695 -0.729147 -0.222596 2 1 0 -2.144122 -1.177627 -1.001639 3 6 0 -1.514545 0.739155 -0.222527 4 1 0 -2.135245 1.192077 -1.001977 5 6 0 -0.833764 1.507882 0.631261 6 1 0 -0.203423 1.117916 1.418757 7 1 0 -0.858284 2.587337 0.601483 8 6 0 -0.843672 -1.502714 0.630600 9 1 0 -0.210015 -1.117254 1.417657 10 1 0 -0.875767 -2.581967 0.600724 11 6 0 2.250617 0.656452 -0.422843 12 1 0 3.024920 1.252398 0.041211 13 1 0 1.473965 1.252316 -0.887246 14 6 0 2.246425 -0.670922 -0.422725 15 1 0 1.466031 -1.261948 -0.887035 16 1 0 3.016948 -1.271667 0.041435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094510 0.000000 3 C 1.468311 2.162738 0.000000 4 H 2.162738 2.369720 1.094508 0.000000 5 C 2.490757 3.405196 1.335424 2.112120 0.000000 6 H 2.799687 3.859293 2.134552 3.097965 1.081459 7 H 3.480752 4.289328 2.127310 2.479610 1.080144 8 C 1.335424 2.112122 2.490758 3.405197 3.010612 9 H 2.134554 3.097969 2.799689 3.859294 2.810484 10 H 2.127309 2.479610 3.480752 4.289329 4.090179 11 C 4.021845 4.797143 3.771395 4.456241 3.368899 12 H 4.964841 5.806165 4.575994 5.264901 3.911889 13 H 3.651022 4.359847 3.104253 3.611536 2.774310 14 C 3.771883 4.457442 4.021604 4.796387 3.917351 15 H 3.104822 3.612956 3.651003 4.359431 3.907204 16 H 4.576589 5.266259 4.964626 5.805500 4.785580 6 7 8 9 10 6 H 0.000000 7 H 1.804433 0.000000 8 C 2.810481 4.090180 0.000000 9 H 2.235179 3.848426 1.081461 0.000000 10 H 3.848422 5.169334 1.080144 1.804437 0.000000 11 C 3.102701 3.800372 3.917443 3.547983 4.616203 12 H 3.512537 4.144302 4.785815 4.239653 5.498252 13 H 2.854706 3.072130 3.907107 3.709883 4.736774 14 C 3.548626 4.615677 3.368986 3.101663 3.801003 15 H 3.710459 4.736573 2.774151 2.853362 3.072442 16 H 4.240037 5.497544 3.912145 3.511570 4.145229 11 12 13 14 15 11 C 0.000000 12 H 1.081685 0.000000 13 H 1.083473 1.807621 0.000000 14 C 1.327381 2.126135 2.123987 0.000000 15 H 2.123985 3.100599 2.514277 1.083471 0.000000 16 H 2.126137 2.524077 3.100602 1.081686 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094801 2.0177002 1.5145096 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 133.3000458328 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000407 -0.000001 -0.000057 Rot= 1.000000 -0.000001 -0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643296501E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-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=2.15D-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 -0.000176543 -0.000011368 0.000046673 2 1 -0.000015124 0.000002255 0.000016880 3 6 -0.000175790 0.000012002 0.000045538 4 1 -0.000015203 -0.000001979 0.000016168 5 6 -0.000109009 -0.000012972 -0.000042245 6 1 -0.000009111 0.000001514 -0.000014649 7 1 -0.000008634 -0.000000821 -0.000002682 8 6 -0.000108496 0.000014230 -0.000042711 9 1 -0.000009213 -0.000001571 -0.000015309 10 1 -0.000008652 0.000000922 -0.000002553 11 6 0.000274813 0.000218048 0.000001668 12 1 -0.000229408 -0.000148955 -0.000214351 13 1 0.000272226 -0.000145514 0.000210722 14 6 0.000274249 -0.000219945 0.000001354 15 1 0.000272737 0.000143252 0.000210277 16 1 -0.000228842 0.000150902 -0.000214779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274813 RMS 0.000134128 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543108331 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 -1.519284 -0.729148 -0.222780 2 1 0 -2.143382 -1.177629 -1.002062 3 6 0 -1.514137 0.739154 -0.222709 4 1 0 -2.134514 1.192075 -1.002394 5 6 0 -0.833693 1.507885 0.631318 6 1 0 -0.203707 1.117924 1.419080 7 1 0 -0.858184 2.587341 0.601510 8 6 0 -0.843601 -1.502717 0.630658 9 1 0 -0.210306 -1.117261 1.417986 10 1 0 -0.875666 -2.581972 0.600750 11 6 0 2.250164 0.656454 -0.422726 12 1 0 3.025162 1.252388 0.038664 13 1 0 1.472840 1.252315 -0.884518 14 6 0 2.245971 -0.670921 -0.422608 15 1 0 1.464905 -1.261942 -0.884307 16 1 0 3.017190 -1.271656 0.038888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.468312 2.162730 0.000000 4 H 2.162730 2.369721 1.094492 0.000000 5 C 2.490750 3.405173 1.335407 2.112081 0.000000 6 H 2.799666 3.859253 2.134518 3.097911 1.081444 7 H 3.480748 4.289310 2.127300 2.479575 1.080145 8 C 1.335407 2.112081 2.490751 3.405175 3.010618 9 H 2.134518 3.097912 2.799666 3.859254 2.810489 10 H 2.127299 2.479574 3.480748 4.289311 4.090186 11 C 4.021021 4.796117 3.770518 4.455144 3.368400 12 H 4.964558 5.805338 4.575692 5.264000 3.912452 13 H 3.649233 4.358384 3.102153 3.609781 2.771853 14 C 3.771004 4.456338 4.020781 4.795368 3.916923 15 H 3.102720 3.611193 3.649217 4.357976 3.905459 16 H 4.576285 5.265351 4.964344 5.804678 4.786034 6 7 8 9 10 6 H 0.000000 7 H 1.804424 0.000000 8 C 2.810487 4.090188 0.000000 9 H 2.235195 3.848435 1.081445 0.000000 10 H 3.848432 5.169342 1.080145 1.804427 0.000000 11 C 3.102690 3.799897 3.917017 3.547985 4.615812 12 H 3.514146 4.144789 4.786271 4.240993 5.498610 13 H 2.852268 3.069893 3.905363 3.708018 4.735320 14 C 3.548620 4.615286 3.368488 3.101661 3.800526 15 H 3.708588 4.735122 2.771695 2.850933 3.070203 16 H 4.241368 5.497902 3.912709 3.513187 4.145714 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082837 1.806093 0.000000 14 C 1.327381 2.125800 2.123660 0.000000 15 H 2.123660 3.099699 2.514270 1.082838 0.000000 16 H 2.125800 2.524056 3.099698 1.081036 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096137 2.0184819 1.5149294 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 133.3110597443 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633237536E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 -0.000185451 0.000000439 0.000036156 2 1 -0.000021667 0.000000066 0.000007967 3 6 -0.000184574 0.000000749 0.000035298 4 1 -0.000021376 0.000000063 0.000007702 5 6 -0.000105578 0.000000380 -0.000027935 6 1 -0.000003316 0.000000150 -0.000006799 7 1 -0.000009030 0.000000056 -0.000002261 8 6 -0.000104992 0.000000442 -0.000028180 9 1 -0.000003045 -0.000000107 -0.000007015 10 1 -0.000009090 0.000000014 -0.000002174 11 6 0.000277057 0.000000182 -0.000004726 12 1 0.000047614 -0.000001079 -0.000045570 13 1 -0.000000876 -0.000000954 0.000044381 14 6 0.000277444 -0.000002107 -0.000005426 15 1 -0.000000805 0.000000953 0.000044264 16 1 0.000047683 0.000000755 -0.000045683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277444 RMS 0.000073955 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 = 0.0005138415 Magnitude of analytic gradient = 0.0005123744 Magnitude of difference = 0.0000065048 Angle between gradients (degrees)= 0.7076 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000689 at pt 128 Maximum DWI gradient std dev = 0.847955270 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97127 # OF POINTS ALONG THE PATH = 42 # 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 -1.531193 -0.729116 -0.220407 2 1 0 -2.159816 -1.177594 -0.996083 3 6 0 -1.525975 0.739198 -0.220404 4 1 0 -2.150667 1.192134 -0.996663 5 6 0 -0.840677 1.507906 0.629759 6 1 0 -0.206578 1.118011 1.414276 7 1 0 -0.865288 2.587377 0.600019 8 6 0 -0.850537 -1.502683 0.629078 9 1 0 -0.212915 -1.117309 1.412977 10 1 0 -0.882827 -2.581952 0.599338 11 6 0 2.268143 0.656386 -0.423308 12 1 0 3.060412 1.252271 0.009308 13 1 0 1.473666 1.252252 -0.856489 14 6 0 2.263979 -0.670979 -0.423241 15 1 0 1.465787 -1.261890 -0.856376 16 1 0 3.052493 -1.271783 0.009435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094519 0.000000 3 C 1.468323 2.162759 0.000000 4 H 2.162758 2.369745 1.094518 0.000000 5 C 2.490755 3.405202 1.335411 2.112116 0.000000 6 H 2.799763 3.859374 2.134593 3.098000 1.081465 7 H 3.480755 4.289330 2.127291 2.479576 1.080162 8 C 1.335411 2.112118 2.490756 3.405203 3.010604 9 H 2.134595 3.098004 2.799764 3.859375 2.810564 10 H 2.127290 2.479575 3.480755 4.289331 4.090188 11 C 4.049166 4.826840 3.800442 4.487944 3.390988 12 H 5.006146 5.845155 4.620709 5.307630 3.958383 13 H 3.655078 4.373308 3.108966 3.627540 2.762331 14 C 3.801033 4.489407 4.048888 4.825879 3.936399 15 H 3.109694 3.629273 3.655059 4.372717 3.898736 16 H 4.621417 5.309248 5.005921 5.844313 4.823717 6 7 8 9 10 6 H 0.000000 7 H 1.804425 0.000000 8 C 2.810561 4.090190 0.000000 9 H 2.235330 3.848531 1.081468 0.000000 10 H 3.848527 5.169359 1.080161 1.804430 0.000000 11 C 3.116738 3.820251 3.936403 3.559999 4.632629 12 H 3.558817 4.188385 4.823838 4.277835 5.531594 13 H 2.828004 3.061810 3.898524 3.689153 4.730074 14 C 3.560983 4.632091 3.391065 3.115431 3.820977 15 H 3.690066 4.729890 2.762230 2.826466 3.062296 16 H 4.278579 5.530906 3.958652 3.557623 4.189424 11 12 13 14 15 11 C 0.000000 12 H 1.081630 0.000000 13 H 1.083465 1.807586 0.000000 14 C 1.327372 2.126099 2.123939 0.000000 15 H 2.123937 3.100523 2.514154 1.083463 0.000000 16 H 2.126102 2.524067 3.100528 1.081632 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182100 1.9907487 1.4981152 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 133.1323245716 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000000 -0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182059243E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=4.95D-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=9.06D-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 -0.000156791 -0.000008114 0.000038434 2 1 -0.000013505 0.000001655 0.000012865 3 6 -0.000155805 0.000008500 0.000036940 4 1 -0.000013564 -0.000001345 0.000011954 5 6 -0.000105405 -0.000009116 -0.000028519 6 1 -0.000008613 0.000001009 -0.000010243 7 1 -0.000008400 -0.000000593 -0.000001895 8 6 -0.000104749 0.000010486 -0.000029176 9 1 -0.000008700 -0.000001097 -0.000011086 10 1 -0.000008433 0.000000700 -0.000001732 11 6 0.000252329 0.000196688 -0.000004621 12 1 -0.000215176 -0.000134055 -0.000182250 13 1 0.000254617 -0.000131423 0.000178814 14 6 0.000252117 -0.000198476 -0.000005044 15 1 0.000254910 0.000129108 0.000178300 16 1 -0.000214833 0.000136072 -0.000182742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254910 RMS 0.000121227 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579998884 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 -1.530827 -0.729117 -0.220576 2 1 0 -2.159164 -1.177595 -0.996466 3 6 0 -1.525611 0.739197 -0.220571 4 1 0 -2.150025 1.192132 -0.997039 5 6 0 -0.840603 1.507910 0.629804 6 1 0 -0.206813 1.118021 1.414558 7 1 0 -0.865190 2.587382 0.600034 8 6 0 -0.850466 -1.502687 0.629124 9 1 0 -0.213161 -1.117318 1.413267 10 1 0 -0.882727 -2.581957 0.599351 11 6 0 2.267731 0.656388 -0.423193 12 1 0 3.060608 1.252263 0.006853 13 1 0 1.472664 1.252252 -0.853852 14 6 0 2.263567 -0.670978 -0.423126 15 1 0 1.464785 -1.261886 -0.853740 16 1 0 3.052690 -1.271773 0.006980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.468324 2.162752 0.000000 4 H 2.162753 2.369745 1.094507 0.000000 5 C 2.490751 3.405186 1.335399 2.112088 0.000000 6 H 2.799749 3.859348 2.134569 3.097962 1.081454 7 H 3.480753 4.289316 2.127283 2.479549 1.080163 8 C 1.335399 2.112088 2.490752 3.405188 3.010613 9 H 2.134569 3.097963 2.799750 3.859349 2.810573 10 H 2.127282 2.479548 3.480753 4.289318 4.090197 11 C 4.048422 4.825923 3.799652 4.486969 3.390521 12 H 5.005883 5.844389 4.620429 5.306798 3.958898 13 H 3.653467 4.372033 3.107077 3.626016 2.760037 14 C 3.800240 4.488421 4.048147 4.824971 3.935998 15 H 3.107802 3.627738 3.653452 4.371452 3.897113 16 H 4.621134 5.308407 5.005659 5.843554 4.824135 6 7 8 9 10 6 H 0.000000 7 H 1.804420 0.000000 8 C 2.810571 4.090199 0.000000 9 H 2.235349 3.848544 1.081456 0.000000 10 H 3.848540 5.169369 1.080162 1.804423 0.000000 11 C 3.116697 3.819808 3.936004 3.559978 4.632263 12 H 3.560294 4.188830 4.824259 4.279074 5.531924 13 H 2.825659 3.059726 3.896902 3.687370 4.728723 14 C 3.560951 4.631726 3.390600 3.115403 3.820531 15 H 3.688276 4.728542 2.759938 2.824132 3.060208 16 H 4.279807 5.531236 3.959168 3.559112 4.189867 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806205 0.000000 14 C 1.327373 2.125797 2.123645 0.000000 15 H 2.123645 3.099713 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099712 1.081046 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183395 1.9914471 1.4984904 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 133.1422974274 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173758290E-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 -0.000163345 0.000000399 0.000030757 2 1 -0.000018264 0.000000047 0.000006303 3 6 -0.000162158 0.000000647 0.000029615 4 1 -0.000017868 0.000000058 0.000005947 5 6 -0.000104005 0.000000334 -0.000017409 6 1 -0.000004779 0.000000134 -0.000004662 7 1 -0.000008796 0.000000048 -0.000001463 8 6 -0.000103200 0.000000510 -0.000017780 9 1 -0.000004409 -0.000000077 -0.000004957 10 1 -0.000008876 0.000000023 -0.000001351 11 6 0.000254637 0.000000148 -0.000009973 12 1 0.000040512 -0.000000970 -0.000040172 13 1 0.000002388 -0.000000858 0.000038210 14 6 0.000255101 -0.000001964 -0.000010825 15 1 0.000002471 0.000000825 0.000038069 16 1 0.000040592 0.000000696 -0.000040309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255101 RMS 0.000067307 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 = 0.0004673521 Magnitude of analytic gradient = 0.0004663180 Magnitude of difference = 0.0000055999 Angle between gradients (degrees)= 0.6755 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860319027 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23237 # OF POINTS ALONG THE PATH = 43 # 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 -1.542490 -0.729085 -0.218336 2 1 0 -2.174587 -1.177568 -0.991195 3 6 0 -1.537164 0.739240 -0.218435 4 1 0 -2.165008 1.192190 -0.992152 5 6 0 -0.848215 1.507930 0.628770 6 1 0 -0.211202 1.118110 1.410960 7 1 0 -0.872842 2.587417 0.598998 8 6 0 -0.858003 -1.502643 0.628054 9 1 0 -0.217140 -1.117352 1.409347 10 1 0 -0.890467 -2.581927 0.598432 11 6 0 2.286071 0.656318 -0.424142 12 1 0 3.094431 1.252149 -0.022405 13 1 0 1.475599 1.252189 -0.826603 14 6 0 2.281947 -0.671041 -0.424146 15 1 0 1.467798 -1.261859 -0.826629 16 1 0 3.086589 -1.271891 -0.022413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094529 0.000000 3 C 1.468335 2.162780 0.000000 4 H 2.162780 2.369777 1.094527 0.000000 5 C 2.490751 3.405209 1.335399 2.112114 0.000000 6 H 2.799833 3.859451 2.134630 3.098031 1.081465 7 H 3.480754 4.289331 2.127269 2.479538 1.080178 8 C 1.335400 2.112116 2.490752 3.405210 3.010589 9 H 2.134633 3.098036 2.799835 3.859453 2.810633 10 H 2.127268 2.479537 3.480753 4.289333 4.090187 11 C 4.076712 4.856146 3.829664 4.519060 3.414326 12 H 5.046258 5.882570 4.664031 5.348431 4.004237 13 H 3.661188 4.388014 3.116044 3.644863 2.753839 14 C 3.830411 4.520930 4.076374 4.854861 3.956572 15 H 3.117003 3.647075 3.661161 4.387144 3.892793 16 H 4.664911 5.350458 5.046005 5.881442 4.861494 6 7 8 9 10 6 H 0.000000 7 H 1.804415 0.000000 8 C 2.810630 4.090190 0.000000 9 H 2.235470 3.848626 1.081469 0.000000 10 H 3.848620 5.169374 1.080178 1.804420 0.000000 11 C 3.133246 3.841184 3.956442 3.574024 4.649976 12 H 3.605512 4.231824 4.861452 4.316358 5.564619 13 H 2.805346 3.054561 3.892406 3.671452 4.725403 14 C 3.575538 4.649415 3.414377 3.131505 3.842051 15 H 3.672887 4.725244 2.753803 2.803478 3.055289 16 H 4.317648 5.563946 4.004517 3.603947 4.233038 11 12 13 14 15 11 C 0.000000 12 H 1.081597 0.000000 13 H 1.083468 1.807582 0.000000 14 C 1.327365 2.126073 2.123907 0.000000 15 H 2.123904 3.100475 2.514060 1.083465 0.000000 16 H 2.126077 2.524052 3.100482 1.081600 1.807581 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259073 1.9636006 1.4816959 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 132.9579536379 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000000 -0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772310475E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-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= 10 RMS=1.72D-08 Max=1.00D-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 -0.000136780 -0.000005397 0.000030672 2 1 -0.000011862 0.000001171 0.000009460 3 6 -0.000135380 0.000005482 0.000028609 4 1 -0.000011871 -0.000000808 0.000008248 5 6 -0.000099178 -0.000005781 -0.000017203 6 1 -0.000007948 0.000000594 -0.000006519 7 1 -0.000007932 -0.000000391 -0.000001262 8 6 -0.000098273 0.000007309 -0.000018163 9 1 -0.000007993 -0.000000723 -0.000007633 10 1 -0.000007990 0.000000506 -0.000001044 11 6 0.000226727 0.000182298 -0.000008588 12 1 -0.000207446 -0.000123885 -0.000157941 13 1 0.000243146 -0.000122091 0.000154853 14 6 0.000226982 -0.000183972 -0.000009166 15 1 0.000243166 0.000119580 0.000154219 16 1 -0.000207369 0.000126108 -0.000158542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243166 RMS 0.000111113 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575323354 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 -1.542149 -0.729086 -0.218497 2 1 0 -2.173983 -1.177569 -0.991559 3 6 0 -1.536827 0.739239 -0.218593 4 1 0 -2.164421 1.192187 -0.992504 5 6 0 -0.848139 1.507934 0.628808 6 1 0 -0.211404 1.118121 1.411218 7 1 0 -0.872744 2.587422 0.599007 8 6 0 -0.857929 -1.502649 0.628093 9 1 0 -0.217356 -1.117362 1.409616 10 1 0 -0.890365 -2.581933 0.598438 11 6 0 2.285680 0.656319 -0.424028 12 1 0 3.094576 1.252143 -0.024822 13 1 0 1.474689 1.252190 -0.824003 14 6 0 2.281555 -0.671040 -0.424032 15 1 0 1.466888 -1.261858 -0.824030 16 1 0 3.086733 -1.271881 -0.024830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094521 0.000000 3 C 1.468335 2.162775 0.000000 4 H 2.162776 2.369776 1.094520 0.000000 5 C 2.490750 3.405199 1.335392 2.112095 0.000000 6 H 2.799827 3.859437 2.134616 3.098007 1.081459 7 H 3.480753 4.289321 2.127264 2.479519 1.080179 8 C 1.335391 2.112095 2.490751 3.405201 3.010599 9 H 2.134616 3.098008 2.799828 3.859438 2.810646 10 H 2.127263 2.479517 3.480753 4.289324 4.090198 11 C 4.076011 4.855289 3.828921 4.518154 3.413874 12 H 5.045988 5.881819 4.663744 5.347621 4.004705 13 H 3.659700 4.386868 3.114301 3.643503 2.751653 14 C 3.829664 4.520009 4.075676 4.854017 3.956183 15 H 3.115256 3.645698 3.659678 4.386015 3.891251 16 H 4.664620 5.349635 5.045736 5.880701 4.861876 6 7 8 9 10 6 H 0.000000 7 H 1.804412 0.000000 8 C 2.810644 4.090201 0.000000 9 H 2.235492 3.848642 1.081461 0.000000 10 H 3.848637 5.169385 1.080179 1.804416 0.000000 11 C 3.133180 3.840755 3.956056 3.573987 4.649621 12 H 3.606893 4.232229 4.861838 4.317529 5.564921 13 H 2.803052 3.052580 3.890865 3.669720 4.724121 14 C 3.575484 4.649063 3.413928 3.131458 3.841619 15 H 3.671144 4.723967 2.751621 2.801202 3.053303 16 H 4.318802 5.564248 4.004987 3.605346 4.233440 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082935 1.806301 0.000000 14 C 1.327366 2.125795 2.123634 0.000000 15 H 2.123635 3.099726 2.514060 1.082934 0.000000 16 H 2.125794 2.524036 3.099725 1.081057 1.806300 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260277 1.9642496 1.4820462 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 132.9672619174 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765064036E-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 -0.000141316 0.000000354 0.000025410 2 1 -0.000015121 0.000000033 0.000004826 3 6 -0.000139622 0.000000554 0.000023809 4 1 -0.000014555 0.000000049 0.000004323 5 6 -0.000099591 0.000000319 -0.000008862 6 1 -0.000005798 0.000000124 -0.000002835 7 1 -0.000008330 0.000000044 -0.000000827 8 6 -0.000098443 0.000000545 -0.000009437 9 1 -0.000005269 -0.000000053 -0.000003257 10 1 -0.000008445 0.000000029 -0.000000675 11 6 0.000229265 0.000000177 -0.000013127 12 1 0.000034225 -0.000000910 -0.000035583 13 1 0.000004346 -0.000000819 0.000033192 14 6 0.000229871 -0.000001885 -0.000014209 15 1 0.000004453 0.000000757 0.000033012 16 1 0.000034328 0.000000684 -0.000035759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229871 RMS 0.000060220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004180069 Magnitude of analytic gradient = 0.0004172136 Magnitude of difference = 0.0000051518 Angle between gradients (degrees)= 0.6984 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867770655 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49352 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 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 -1.237705 -0.695643 -0.283146 2 1 0 -1.829349 -1.219281 -1.033331 3 6 0 -1.232834 0.703772 -0.282995 4 1 0 -1.820761 1.231705 -1.033076 5 6 0 -0.330834 1.406216 0.509604 6 1 0 -0.047379 1.043878 1.493727 7 1 0 -0.225556 2.477978 0.402038 8 6 0 -0.340691 -1.404557 0.509245 9 1 0 -0.054361 -1.044456 1.493310 10 1 0 -0.242772 -2.476960 0.401255 11 6 0 1.469146 0.693616 -0.243335 12 1 0 2.024987 1.238062 0.510455 13 1 0 1.333650 1.236205 -1.171727 14 6 0 1.464597 -0.702722 -0.243162 15 1 0 1.325568 -1.244658 -1.171386 16 1 0 2.016417 -1.250587 0.511053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089503 0.000000 3 C 1.399423 2.148713 0.000000 4 H 2.148725 2.451001 1.089492 0.000000 5 C 2.422536 3.394029 1.391130 2.151790 0.000000 6 H 2.756825 3.831883 2.162803 3.092717 1.086339 7 H 3.400852 4.278103 2.152135 2.481417 1.082279 8 C 1.391070 2.151737 2.422522 3.394000 2.810790 9 H 2.162815 3.092743 2.756874 3.831932 2.655166 10 H 2.152065 2.481334 3.400805 4.278031 3.885685 11 C 3.042805 3.894013 2.702289 3.425889 2.077172 12 H 3.874813 4.824699 3.395353 4.143949 2.361815 13 H 3.336686 4.006635 2.767700 3.157460 2.371979 14 C 2.702607 3.426555 3.042358 3.893526 2.870165 15 H 2.767807 3.158038 3.336321 4.006356 3.549159 16 H 3.395294 4.144396 3.873972 4.823903 3.545164 6 7 8 9 10 6 H 0.000000 7 H 1.811125 0.000000 8 C 2.655196 3.885720 0.000000 9 H 2.088345 3.691574 1.086297 0.000000 10 H 3.691608 4.954967 1.082265 1.811118 0.000000 11 C 2.332362 2.544104 2.871273 2.891004 3.660425 12 H 2.302006 2.571787 3.546811 3.240306 4.353854 13 H 3.008134 2.539657 3.550028 3.772321 4.329777 14 C 2.890235 3.659200 2.077920 2.332241 2.545251 15 H 3.771631 4.328933 2.372025 3.007472 2.539972 16 H 3.238744 4.352070 2.362131 2.301182 2.572932 11 12 13 14 15 11 C 0.000000 12 H 1.083320 0.000000 13 H 1.083823 1.818705 0.000000 14 C 1.396345 2.156065 2.153791 0.000000 15 H 2.153787 3.079234 2.480876 1.083801 0.000000 16 H 2.156045 2.488664 3.079294 1.083283 1.818766 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149875 3.9046690 2.4736720 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 144.1645886624 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.002127 0.000008 0.000317 Rot= 0.999953 0.000032 0.009671 0.000000 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111549571303 A.U. after 17 cycles NFock= 16 Conv=0.32D-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=5.57D-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=4.01D-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 -0.002126970 0.005721552 -0.002626568 2 1 -0.000442511 -0.000179160 0.000567049 3 6 -0.002160925 -0.005693025 -0.002615554 4 1 -0.000442230 0.000182765 0.000568935 5 6 0.015816048 -0.003707855 -0.003218569 6 1 -0.001142773 0.000428730 0.000470682 7 1 0.000245959 -0.000203203 -0.000171154 8 6 0.015832480 0.003620192 -0.003202974 9 1 -0.001154074 -0.000420192 0.000486769 10 1 0.000268024 0.000206573 -0.000175154 11 6 -0.013995312 0.008215944 0.005677655 12 1 0.000797621 -0.000333245 -0.000480815 13 1 0.000848677 -0.000323870 -0.000220036 14 6 -0.014006198 -0.008146454 0.005641215 15 1 0.000853458 0.000312304 -0.000219495 16 1 0.000808726 0.000318944 -0.000481987 ------------------------------------------------------------------- Cartesian Forces: Max 0.015832480 RMS 0.005072155 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 = 0.000020719 at pt 44 Maximum DWI gradient std dev = 0.029580863 at pt 32 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # 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 -1.239966 -0.689458 -0.285957 2 1 0 -1.835740 -1.222039 -1.026008 3 6 0 -1.235138 0.697612 -0.285799 4 1 0 -1.827156 1.234515 -1.025726 5 6 0 -0.313560 1.402158 0.505802 6 1 0 -0.062071 1.048998 1.502273 7 1 0 -0.222771 2.475752 0.399910 8 6 0 -0.323394 -1.400590 0.505463 9 1 0 -0.069199 -1.049478 1.501944 10 1 0 -0.239766 -2.474695 0.399077 11 6 0 1.453729 0.702328 -0.237051 12 1 0 2.036866 1.234637 0.505077 13 1 0 1.344959 1.232856 -1.176139 14 6 0 1.449168 -0.711363 -0.236910 15 1 0 1.336937 -1.241435 -1.175814 16 1 0 2.028386 -1.247305 0.505630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089158 0.000000 3 C 1.387078 2.143290 0.000000 4 H 2.143297 2.456569 1.089148 0.000000 5 C 2.420737 3.398512 1.404394 2.159781 0.000000 6 H 2.758157 3.833498 2.167200 3.088805 1.086703 7 H 3.394651 4.278851 2.157977 2.479347 1.082617 8 C 1.404335 2.159739 2.420707 3.398473 2.802765 9 H 2.167233 3.088848 2.758216 3.833556 2.657542 10 H 2.157949 2.479344 3.394606 4.278798 3.879024 11 C 3.032400 3.891818 2.689312 3.416056 2.040809 12 H 3.881430 4.834930 3.408795 4.156203 2.356388 13 H 3.342088 4.020683 2.781383 3.175680 2.368179 14 C 2.689670 3.416736 3.032011 3.891397 2.850579 15 H 2.781538 3.176271 3.341796 4.020491 3.541265 16 H 3.408801 4.156684 3.880676 4.834220 3.536151 6 7 8 9 10 6 H 0.000000 7 H 1.810153 0.000000 8 C 2.657518 3.879084 0.000000 9 H 2.098488 3.696662 1.086678 0.000000 10 H 3.696624 4.950477 1.082596 1.810153 0.000000 11 C 2.333041 2.522183 2.851623 2.900386 3.655962 12 H 2.331180 2.580191 3.537690 3.262888 4.353555 13 H 3.031077 2.546861 3.542065 3.792232 4.328810 14 C 2.899564 3.654944 2.041599 2.333104 2.523157 15 H 3.791498 4.328173 2.368274 3.030587 2.547000 16 H 3.261336 4.352015 2.356770 2.330588 2.581154 11 12 13 14 15 11 C 0.000000 12 H 1.083585 0.000000 13 H 1.084056 1.818028 0.000000 14 C 1.413698 2.163989 2.161712 0.000000 15 H 2.161742 3.073471 2.474304 1.084026 0.000000 16 H 2.163995 2.481956 3.073535 1.083556 1.818073 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259624 3.9383950 2.4886993 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 144.2406938198 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000203 -0.000002 0.000167 Rot= 1.000000 0.000000 -0.000055 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107291666533 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.23D-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=6.62D-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=2.62D-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 -0.003999788 0.010471754 -0.005172917 2 1 -0.001043605 -0.000449136 0.001253252 3 6 -0.004074558 -0.010435133 -0.005170145 4 1 -0.001042693 0.000456706 0.001255437 5 6 0.032894414 -0.007953290 -0.007439980 6 1 -0.002346250 0.000878886 0.001116695 7 1 0.000482632 -0.000406782 -0.000357879 8 6 0.032938228 0.007761389 -0.007413417 9 1 -0.002359972 -0.000862955 0.001120431 10 1 0.000498965 0.000407114 -0.000362142 11 6 -0.029462389 0.016352565 0.012104218 12 1 0.001759379 -0.000655783 -0.000960286 13 1 0.001752809 -0.000642434 -0.000539288 14 6 -0.029525800 -0.016190847 0.012070803 15 1 0.001762035 0.000628515 -0.000542563 16 1 0.001766591 0.000639432 -0.000962219 ------------------------------------------------------------------- Cartesian Forces: Max 0.032938228 RMS 0.010513245 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 = 0.000013478 at pt 17 Maximum DWI gradient std dev = 0.010503845 at pt 13 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 -1.242048 -0.684092 -0.288686 2 1 0 -1.842684 -1.225079 -1.017986 3 6 0 -1.237258 0.692265 -0.288527 4 1 0 -1.834090 1.237605 -1.017693 5 6 0 -0.296195 1.398012 0.501767 6 1 0 -0.076530 1.054367 1.509791 7 1 0 -0.219783 2.473411 0.397690 8 6 0 -0.306005 -1.396546 0.501441 9 1 0 -0.083733 -1.054748 1.509487 10 1 0 -0.236692 -2.472351 0.396833 11 6 0 1.438147 0.710894 -0.230612 12 1 0 2.048258 1.230703 0.499423 13 1 0 1.355790 1.228972 -1.179927 14 6 0 1.433549 -0.719841 -0.230487 15 1 0 1.347824 -1.237633 -1.179621 16 1 0 2.039817 -1.243472 0.499970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088719 0.000000 3 C 1.376366 2.138892 0.000000 4 H 2.138898 2.462699 1.088709 0.000000 5 C 2.419631 3.403217 1.417125 2.167859 0.000000 6 H 2.759564 3.834687 2.170795 3.083954 1.087408 7 H 3.389095 4.279810 2.163014 2.477199 1.083122 8 C 1.417063 2.167819 2.419589 3.403170 2.794576 9 H 2.170830 3.083997 2.759624 3.834745 2.660201 10 H 2.162995 2.477218 3.389048 4.279759 3.872243 11 C 3.022054 3.889962 2.676097 3.406532 2.004109 12 H 3.887630 4.844876 3.421315 4.168251 2.350416 13 H 3.347071 4.034702 2.794019 3.194014 2.363413 14 C 2.676469 3.407216 3.021692 3.889570 2.830815 15 H 2.794210 3.194624 3.346820 4.034551 3.532207 16 H 3.421333 4.168733 3.886904 4.844192 3.526243 6 7 8 9 10 6 H 0.000000 7 H 1.808583 0.000000 8 C 2.660152 3.872307 0.000000 9 H 2.109127 3.701689 1.087377 0.000000 10 H 3.701631 4.945791 1.083099 1.808589 0.000000 11 C 2.332643 2.499992 2.831832 2.908875 3.651277 12 H 2.359377 2.588181 3.527747 3.284646 4.352486 13 H 3.052311 2.553416 3.532974 3.810583 4.326888 14 C 2.908044 3.650338 2.004918 2.332770 2.500905 15 H 3.809853 4.326331 2.363551 3.051901 2.553513 16 H 3.283097 4.351030 2.350812 2.358857 2.589068 11 12 13 14 15 11 C 0.000000 12 H 1.084153 0.000000 13 H 1.084613 1.816516 0.000000 14 C 1.430743 2.171464 2.169183 0.000000 15 H 2.169224 3.066346 2.466617 1.084580 0.000000 16 H 2.171475 2.474189 3.066418 1.084120 1.816566 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372046 3.9732365 2.5035895 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 144.3270692064 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000156 -0.000001 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100369730973 A.U. after 12 cycles NFock= 11 Conv=0.73D-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=9.27D-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=2.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.08D-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 -0.004933937 0.012432124 -0.006886141 2 1 -0.001588369 -0.000709534 0.001896780 3 6 -0.005021853 -0.012388274 -0.006885475 4 1 -0.001585650 0.000720644 0.001898784 5 6 0.046244092 -0.011562716 -0.011364484 6 1 -0.003163847 0.001246089 0.001417140 7 1 0.000723871 -0.000572794 -0.000530057 8 6 0.046313456 0.011286688 -0.011334854 9 1 -0.003180005 -0.001224259 0.001422098 10 1 0.000741074 0.000572253 -0.000534615 11 6 -0.041910616 0.022065031 0.017471938 12 1 0.002369176 -0.000989524 -0.001338130 13 1 0.002307337 -0.000971905 -0.000662023 14 6 -0.042013442 -0.021827393 0.017434192 15 1 0.002320681 0.000955172 -0.000666307 16 1 0.002378029 0.000968399 -0.001338846 ------------------------------------------------------------------- Cartesian Forces: Max 0.046313456 RMS 0.014734961 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006499640 at pt 24 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78382 # 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 -1.243778 -0.679737 -0.291212 2 1 0 -1.850080 -1.228451 -1.009206 3 6 0 -1.239019 0.687925 -0.291053 4 1 0 -1.841472 1.241028 -1.008907 5 6 0 -0.278739 1.393587 0.497282 6 1 0 -0.090252 1.059836 1.516047 7 1 0 -0.216300 2.470845 0.395196 8 6 0 -0.288521 -1.392226 0.496965 9 1 0 -0.097525 -1.060122 1.515764 10 1 0 -0.233137 -2.469791 0.394320 11 6 0 1.422213 0.719010 -0.223924 12 1 0 2.058688 1.226239 0.493692 13 1 0 1.365668 1.224565 -1.182861 14 6 0 1.417575 -0.727866 -0.223812 15 1 0 1.357762 -1.233297 -1.182574 16 1 0 2.050285 -1.239100 0.494237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088212 0.000000 3 C 1.367670 2.135799 0.000000 4 H 2.135805 2.469494 1.088204 0.000000 5 C 2.419028 3.407889 1.428834 2.175778 0.000000 6 H 2.760963 3.835382 2.173382 3.078147 1.088485 7 H 3.384233 4.280932 2.166955 2.474902 1.083884 8 C 1.428768 2.175739 2.418976 3.407834 2.785831 9 H 2.173420 3.078191 2.761026 3.835441 2.662863 10 H 2.166943 2.474938 3.384184 4.280883 3.865019 11 C 3.011400 3.888081 2.662260 3.397107 1.966832 12 H 3.892955 4.854140 3.432269 4.179625 2.343412 13 H 3.351211 4.048269 2.804941 3.211896 2.357015 14 C 2.662641 3.397793 3.011059 3.887712 2.810342 15 H 2.805168 3.212528 3.350996 4.048153 3.521445 16 H 3.432298 4.180108 3.892252 4.853478 3.515025 6 7 8 9 10 6 H 0.000000 7 H 1.806416 0.000000 8 C 2.662789 3.865086 0.000000 9 H 2.119971 3.706415 1.088451 0.000000 10 H 3.706339 4.940664 1.083858 1.806431 0.000000 11 C 2.330496 2.477289 2.811336 2.915721 3.645663 12 H 2.385549 2.595055 3.516498 3.304744 4.350054 13 H 3.070984 2.558534 3.522180 3.826657 4.323418 14 C 2.914881 3.644787 1.967653 2.330675 2.478152 15 H 3.825933 4.322927 2.357193 3.070648 2.558608 16 H 3.303196 4.348667 2.343815 2.385086 2.595881 11 12 13 14 15 11 C 0.000000 12 H 1.085060 0.000000 13 H 1.085515 1.814141 0.000000 14 C 1.446884 2.178156 2.175881 0.000000 15 H 2.175928 3.057856 2.457875 1.085478 0.000000 16 H 2.178170 2.465354 3.057941 1.085023 1.814199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498757 4.0105045 2.5189468 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 144.4347155049 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915942893897E-01 A.U. after 14 cycles NFock= 13 Conv=0.14D-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=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-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=9.17D-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 -0.004761154 0.011865308 -0.007529476 2 1 -0.001979219 -0.000920503 0.002427478 3 6 -0.004844241 -0.011821591 -0.007529780 4 1 -0.001974783 0.000934095 0.002429183 5 6 0.054764947 -0.014407424 -0.014782658 6 1 -0.003494295 0.001469554 0.001365821 7 1 0.000994657 -0.000721893 -0.000699074 8 6 0.054860867 0.014080704 -0.014752129 9 1 -0.003512349 -0.001445635 0.001370958 10 1 0.001012788 0.000719734 -0.000703622 11 6 -0.050449334 0.024617148 0.021358322 12 1 0.002525238 -0.001282839 -0.001561140 13 1 0.002440164 -0.001260621 -0.000573655 14 6 -0.050575822 -0.024329730 0.021319685 15 1 0.002456663 0.001243534 -0.000578544 16 1 0.002535876 0.001260159 -0.001561369 ------------------------------------------------------------------- Cartesian Forces: Max 0.054860867 RMS 0.017438749 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 = 0.000018822 at pt 45 Maximum DWI gradient std dev = 0.004529336 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04508 # 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 -1.245124 -0.676311 -0.293515 2 1 0 -1.857797 -1.232122 -0.999681 3 6 0 -1.240388 0.684512 -0.293356 4 1 0 -1.849170 1.244752 -0.999376 5 6 0 -0.261244 1.388878 0.492322 6 1 0 -0.102933 1.065288 1.520923 7 1 0 -0.212180 2.468037 0.392363 8 6 0 -0.270993 -1.387621 0.492015 9 1 0 -0.110272 -1.065488 1.520660 10 1 0 -0.228951 -2.466993 0.391471 11 6 0 1.405946 0.726599 -0.216989 12 1 0 2.067842 1.221296 0.488034 13 1 0 1.374315 1.219687 -1.184846 14 6 0 1.401268 -0.735363 -0.216888 15 1 0 1.366473 -1.228478 -1.184578 16 1 0 2.059479 -1.234240 0.488578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087642 0.000000 3 C 1.360831 2.133911 0.000000 4 H 2.133915 2.476889 1.087634 0.000000 5 C 2.418794 3.412433 1.439495 2.183448 0.000000 6 H 2.762237 3.835503 2.174949 3.071393 1.089859 7 H 3.379989 4.282175 2.169881 2.472468 1.084888 8 C 1.439427 2.183411 2.418733 3.412371 2.776516 9 H 2.174989 3.071438 2.762302 3.835564 2.665367 10 H 2.169875 2.472519 3.379937 4.282128 3.857325 11 C 3.000364 3.886029 2.647771 3.387683 1.929056 12 H 3.897111 4.862427 3.441380 4.189978 2.335111 13 H 3.354212 4.061059 2.813866 3.228914 2.348738 14 C 2.648159 3.388368 3.000040 3.885677 2.789144 15 H 2.814129 3.229569 3.354032 4.060976 3.508848 16 H 3.441418 4.190462 3.896428 4.861784 3.502359 6 7 8 9 10 6 H 0.000000 7 H 1.803686 0.000000 8 C 2.665269 3.857394 0.000000 9 H 2.130789 3.710692 1.089822 0.000000 10 H 3.710600 4.935059 1.084860 1.803709 0.000000 11 C 2.326320 2.454027 2.790114 2.920602 3.638976 12 H 2.409037 2.600388 3.503799 3.322631 4.346039 13 H 3.086630 2.561823 3.509552 3.840024 4.318200 14 C 2.919752 3.638156 1.929881 2.326544 2.454844 15 H 3.839304 4.317768 2.348954 3.086366 2.561880 16 H 3.321083 4.344715 2.335517 2.408628 2.601158 11 12 13 14 15 11 C 0.000000 12 H 1.086227 0.000000 13 H 1.086684 1.810941 0.000000 14 C 1.461970 2.183976 2.181717 0.000000 15 H 2.181769 3.048105 2.448178 1.086645 0.000000 16 H 2.183992 2.455550 3.048205 1.086187 1.811006 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643363 4.0505054 2.5349270 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 144.5673285244 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 -0.000001 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817163016186E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-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=2.47D-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 -0.003880565 0.010045900 -0.007432821 2 1 -0.002223822 -0.001077663 0.002844577 3 6 -0.003950592 -0.010007391 -0.007433709 4 1 -0.002218028 0.001092751 0.002845897 5 6 0.059461209 -0.016512820 -0.017623268 6 1 -0.003454612 0.001568244 0.001102101 7 1 0.001274747 -0.000847124 -0.000861338 8 6 0.059582922 0.016161391 -0.017594749 9 1 -0.003473523 -0.001544744 0.001107010 10 1 0.001293439 0.000843187 -0.000865677 11 6 -0.055770314 0.024879229 0.023979190 12 1 0.002353461 -0.001509959 -0.001640160 13 1 0.002265419 -0.001485126 -0.000362138 14 6 -0.055909352 -0.024563545 0.023942552 15 1 0.002283985 0.001469587 -0.000367177 16 1 0.002365625 0.001488082 -0.001640291 ------------------------------------------------------------------- Cartesian Forces: Max 0.059582922 RMS 0.018979539 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 = 0.000014000 at pt 45 Maximum DWI gradient std dev = 0.003303342 at pt 35 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30633 # 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 -1.246082 -0.673677 -0.295595 2 1 0 -1.865729 -1.236050 -0.989412 3 6 0 -1.241365 0.681888 -0.295436 4 1 0 -1.857080 1.248734 -0.989103 5 6 0 -0.243764 1.383913 0.486898 6 1 0 -0.114356 1.070634 1.524395 7 1 0 -0.207344 2.464993 0.389145 8 6 0 -0.253475 -1.382758 0.486598 9 1 0 -0.121759 -1.070755 1.524149 10 1 0 -0.224051 -2.463966 0.388239 11 6 0 1.389396 0.733631 -0.209824 12 1 0 2.075524 1.215946 0.482594 13 1 0 1.381544 1.214401 -1.185868 14 6 0 1.384676 -0.742302 -0.209733 15 1 0 1.373766 -1.223243 -1.185618 16 1 0 2.067204 -1.228963 0.483138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087018 0.000000 3 C 1.355573 2.133054 0.000000 4 H 2.133058 2.484799 1.087011 0.000000 5 C 2.418804 3.416792 1.449170 2.190808 0.000000 6 H 2.763293 3.835013 2.175559 3.063736 1.091463 7 H 3.376255 4.283502 2.171938 2.469915 1.086102 8 C 1.449100 2.190774 2.418733 3.416723 2.766688 9 H 2.175601 3.063779 2.763361 3.835075 2.667615 10 H 2.171937 2.469981 3.376201 4.283456 3.849194 11 C 2.988915 3.883715 2.632662 3.378197 1.890899 12 H 3.899913 4.869555 3.448522 4.199089 2.325366 13 H 3.355867 4.072848 2.820654 3.244777 2.338483 14 C 2.633054 3.378879 2.988604 3.883378 2.767291 15 H 2.820952 3.245457 3.355720 4.072794 3.494420 16 H 3.448570 4.199574 3.899251 4.868930 3.488224 6 7 8 9 10 6 H 0.000000 7 H 1.800466 0.000000 8 C 2.667491 3.849262 0.000000 9 H 2.141402 3.714442 1.091424 0.000000 10 H 3.714334 4.928988 1.086071 1.800497 0.000000 11 C 2.319991 2.430218 2.768236 2.923365 3.631186 12 H 2.429412 2.603909 3.489630 3.337948 4.340357 13 H 3.099018 2.563048 3.495092 3.850461 4.311163 14 C 2.922505 3.630417 1.891719 2.320253 2.430988 15 H 3.849746 4.310786 2.338731 3.098820 2.563092 16 H 3.336400 4.339092 2.325772 2.429052 2.604628 11 12 13 14 15 11 C 0.000000 12 H 1.087586 0.000000 13 H 1.088055 1.807036 0.000000 14 C 1.475940 2.188909 2.186672 0.000000 15 H 2.186726 3.037275 2.437656 1.088014 0.000000 16 H 2.188925 2.444923 3.037390 1.087545 1.807107 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807666 4.0933363 2.5515964 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 144.7266303926 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000016 0.000000 0.000178 Rot= 1.000000 -0.000001 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712717894468E-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=2.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.28D-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 -0.002683079 0.007941385 -0.006936920 2 1 -0.002352323 -0.001184579 0.003165160 3 6 -0.002738830 -0.007910434 -0.006938319 4 1 -0.002345567 0.001200365 0.003166056 5 6 0.061400961 -0.017896557 -0.019833459 6 1 -0.003179277 0.001577465 0.000744714 7 1 0.001538466 -0.000939808 -0.001010457 8 6 0.061546640 0.017539071 -0.019809540 9 1 -0.003198074 -0.001555905 0.000749044 10 1 0.001557317 0.000934204 -0.001014473 11 6 -0.058615669 0.023777195 0.025588607 12 1 0.001990524 -0.001665856 -0.001605686 13 1 0.001908378 -0.001642601 -0.000105170 14 6 -0.058761137 -0.023449746 0.025556362 15 1 0.001927949 0.001629638 -0.000109995 16 1 0.002003721 0.001646162 -0.001605924 ------------------------------------------------------------------- Cartesian Forces: Max 0.061546640 RMS 0.019695818 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 = 0.000010186 at pt 45 Maximum DWI gradient std dev = 0.002475460 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 = 1.56760 # 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 -1.246665 -0.671679 -0.297465 2 1 0 -1.873800 -1.240196 -0.978387 3 6 0 -1.241962 0.679897 -0.297307 4 1 0 -1.865127 1.252934 -0.978075 5 6 0 -0.226347 1.378739 0.481035 6 1 0 -0.124405 1.075820 1.526519 7 1 0 -0.201763 2.461746 0.385509 8 6 0 -0.236014 -1.377685 0.480741 9 1 0 -0.131869 -1.075874 1.526287 10 1 0 -0.218407 -2.460739 0.384590 11 6 0 1.372621 0.740106 -0.202451 12 1 0 2.081654 1.210267 0.477498 13 1 0 1.387268 1.208771 -1.185977 14 6 0 1.367859 -0.748684 -0.202368 15 1 0 1.379556 -1.217651 -1.185742 16 1 0 2.073379 -1.223346 0.478040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086354 0.000000 3 C 1.351584 2.133037 0.000000 4 H 2.133039 2.493145 1.086347 0.000000 5 C 2.418951 3.420941 1.457968 2.197824 0.000000 6 H 2.764080 3.833911 2.175323 3.055238 1.093247 7 H 3.372925 4.284892 2.173301 2.467260 1.087490 8 C 1.457898 2.197795 2.418871 3.420864 2.756441 9 H 2.175365 3.055276 2.764151 3.833974 2.669569 10 H 2.173305 2.467338 3.372869 4.284847 3.840698 11 C 2.977049 3.881098 2.616996 3.368619 1.852485 12 H 3.901281 4.875447 3.453700 4.206851 2.314144 13 H 3.356061 4.083516 2.825295 3.259332 2.326278 14 C 2.617387 3.369295 2.976748 3.880772 2.744897 15 H 2.825626 3.260036 3.355945 4.083490 3.478263 16 H 3.453757 4.207337 3.900639 4.874840 3.472693 6 7 8 9 10 6 H 0.000000 7 H 1.796852 0.000000 8 C 2.669419 3.840764 0.000000 9 H 2.151707 3.717662 1.093207 0.000000 10 H 3.717539 4.922514 1.087457 1.796890 0.000000 11 C 2.311520 2.405915 2.745813 2.924005 3.622346 12 H 2.446470 2.605505 3.474059 3.350535 4.333036 13 H 3.108128 2.562135 3.478900 3.857947 4.302346 14 C 2.923135 3.621626 1.853291 2.311815 2.406635 15 H 3.857236 4.302019 2.326552 3.107991 2.562166 16 H 3.348989 4.331828 2.314545 2.446158 2.606176 11 12 13 14 15 11 C 0.000000 12 H 1.089087 0.000000 13 H 1.089580 1.802587 0.000000 14 C 1.488797 2.192990 2.190774 0.000000 15 H 2.190827 3.025574 2.426435 1.089538 0.000000 16 H 2.193006 2.433627 3.025706 1.089045 1.802663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992038 4.1389535 2.5689545 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 144.9127897268 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 -0.000001 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606403005153E-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=2.58D-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=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 -0.001412721 0.006023345 -0.006254566 2 1 -0.002391994 -0.001246455 0.003404187 3 6 -0.001456307 -0.006000560 -0.006256481 4 1 -0.002384682 0.001262322 0.003404633 5 6 0.061275546 -0.018577817 -0.021381092 6 1 -0.002771204 0.001528623 0.000370137 7 1 0.001764810 -0.000994713 -0.001141836 8 6 0.061442700 0.018228170 -0.021364021 9 1 -0.002789079 -0.001509789 0.000373619 10 1 0.001783447 0.000987720 -0.001145481 11 6 -0.059474994 0.021906171 0.026352008 12 1 0.001537842 -0.001754218 -0.001487917 13 1 0.001464711 -0.001738578 0.000146677 14 6 -0.059623907 -0.021580117 0.026326161 15 1 0.001484348 0.001728535 0.000142335 16 1 0.001551484 0.001737362 -0.001488364 ------------------------------------------------------------------- Cartesian Forces: Max 0.061442700 RMS 0.019788234 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= -0.0038856138 Current lowest Hessian eigenvalue = 0.0003136844 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967092 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82886 # 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 -1.246896 -0.670169 -0.299145 2 1 0 -1.881972 -1.244530 -0.966565 3 6 0 -1.242204 0.678393 -0.298987 4 1 0 -1.873273 1.257321 -0.966253 5 6 0 -0.209035 1.373413 0.474767 6 1 0 -0.133048 1.080838 1.527397 7 1 0 -0.195442 2.458341 0.381424 8 6 0 -0.218651 -1.372456 0.474476 9 1 0 -0.140570 -1.080833 1.527176 10 1 0 -0.212023 -2.457359 0.380493 11 6 0 1.355677 0.746043 -0.194893 12 1 0 2.086236 1.204324 0.472840 13 1 0 1.391487 1.202841 -1.185259 14 6 0 1.350873 -0.754529 -0.194817 15 1 0 1.383841 -1.211751 -1.185039 16 1 0 2.078007 -1.217456 0.473381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085662 0.000000 3 C 1.348570 2.133681 0.000000 4 H 2.133682 2.501865 1.085656 0.000000 5 C 2.419157 3.424876 1.466010 2.204473 0.000000 6 H 2.764586 3.832221 2.174366 3.045951 1.095173 7 H 3.369911 4.286339 2.174140 2.464508 1.089021 8 C 1.465941 2.204450 2.419068 3.424792 2.745886 9 H 2.174407 3.045984 2.764659 3.832284 2.671249 10 H 2.174148 2.464599 3.369853 4.286295 3.831933 11 C 2.964778 3.878173 2.600845 3.358946 1.813936 12 H 3.901211 4.880107 3.456998 4.213254 2.301492 13 H 3.354762 4.093040 2.827870 3.272551 2.312239 14 C 2.601231 3.359610 2.964484 3.877856 2.722093 15 H 2.828231 3.273276 3.354674 4.093039 3.460532 16 H 3.457064 4.213740 3.900589 4.879516 3.455888 6 7 8 9 10 6 H 0.000000 7 H 1.792947 0.000000 8 C 2.671072 3.831997 0.000000 9 H 2.161684 3.720417 1.095133 0.000000 10 H 3.720278 4.915728 1.088986 1.792990 0.000000 11 C 2.301016 2.381192 2.722977 2.922628 3.612553 12 H 2.460195 2.605181 3.457211 3.360391 4.324170 13 H 3.114096 2.559124 3.461130 3.862598 4.291840 14 C 2.921749 3.611880 1.814716 2.301333 2.381860 15 H 3.861894 4.291563 2.312530 3.114013 2.559142 16 H 3.358849 4.323021 2.301883 2.459925 2.605805 11 12 13 14 15 11 C 0.000000 12 H 1.090691 0.000000 13 H 1.091224 1.797769 0.000000 14 C 1.500580 2.196276 2.194065 0.000000 15 H 2.194114 3.013194 2.414604 1.091182 0.000000 16 H 2.196288 2.421794 3.013343 1.090648 1.797847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195848 4.1872345 2.5869555 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 145.1249865934 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501168936577E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-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=9.23D-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 -0.000203818 0.004448251 -0.005498108 2 1 -0.002363385 -0.001268222 0.003570383 3 6 -0.000238449 -0.004433262 -0.005500531 4 1 -0.002355910 0.001283686 0.003570364 5 6 0.059458659 -0.018570104 -0.022239886 6 1 -0.002302717 0.001446197 0.000024013 7 1 0.001938236 -0.001008655 -0.001252464 8 6 0.059644149 0.018239499 -0.022231537 9 1 -0.002319041 -0.001430382 0.000026457 10 1 0.001956307 0.001000664 -0.001255728 11 6 -0.058614624 0.019589880 0.026353593 12 1 0.001064685 -0.001781539 -0.001312385 13 1 0.001002093 -0.001780703 0.000363397 14 6 -0.058765375 -0.019276512 0.026335713 15 1 0.001021008 0.001773531 0.000359783 16 1 0.001078180 0.001767669 -0.001313064 ------------------------------------------------------------------- Cartesian Forces: Max 0.059644149 RMS 0.019354024 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660509 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09014 # 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 -1.246793 -0.669024 -0.300655 2 1 0 -1.890244 -1.249035 -0.953861 3 6 0 -1.242110 0.677251 -0.300498 4 1 0 -1.881519 1.261880 -0.953550 5 6 0 -0.191865 1.367997 0.468124 6 1 0 -0.140319 1.085721 1.527150 7 1 0 -0.188393 2.454833 0.376841 8 6 0 -0.201424 -1.367134 0.467834 9 1 0 -0.147895 -1.085665 1.526936 10 1 0 -0.204911 -2.453881 0.375899 11 6 0 1.338617 0.751464 -0.187171 12 1 0 2.089333 1.198160 0.468694 13 1 0 1.394259 1.196626 -1.183819 14 6 0 1.333768 -0.759860 -0.187099 15 1 0 1.386677 -1.205558 -1.183610 16 1 0 2.081149 -1.211338 0.469232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084952 0.000000 3 C 1.346284 2.134839 0.000000 4 H 2.134839 2.510930 1.084947 0.000000 5 C 2.419369 3.428613 1.473406 2.210734 0.000000 6 H 2.764830 3.829979 2.172807 3.035899 1.097212 7 H 3.367149 4.287855 2.174604 2.461656 1.090668 8 C 1.473339 2.210719 2.419272 3.428523 2.735148 9 H 2.172845 3.035922 2.764905 3.830043 2.672728 10 H 2.174616 2.461759 3.367088 4.287811 3.823012 11 C 2.952119 3.874964 2.584280 3.349199 1.775359 12 H 3.899744 4.883590 3.458542 4.218353 2.287512 13 H 3.351982 4.101475 2.828506 3.284509 2.296535 14 C 2.584654 3.349846 2.951829 3.874654 2.699009 15 H 2.828894 3.285253 3.351922 4.101497 3.441395 16 H 3.458616 4.218836 3.899142 4.883016 3.437959 6 7 8 9 10 6 H 0.000000 7 H 1.788852 0.000000 8 C 2.672524 3.823072 0.000000 9 H 2.171399 3.722832 1.097173 0.000000 10 H 3.722678 4.908741 1.090634 1.788897 0.000000 11 C 2.288641 2.356127 2.699855 2.919405 3.601911 12 H 2.470692 2.603017 3.439230 3.367628 4.313881 13 H 3.117144 2.554120 3.441952 3.864620 4.279751 14 C 2.918519 3.601285 1.776101 2.288972 2.356737 15 H 3.863922 4.279522 2.296833 3.117106 2.554121 16 H 3.366094 4.312790 2.287885 2.470460 2.603593 11 12 13 14 15 11 C 0.000000 12 H 1.092369 0.000000 13 H 1.092965 1.792743 0.000000 14 C 1.511332 2.198814 2.196577 0.000000 15 H 2.196618 3.000282 2.402196 1.092923 0.000000 16 H 2.198820 2.409511 3.000448 1.092328 1.792823 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417922 4.2380321 2.6055277 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 145.3619237421 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 -0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399602664781E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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=4.00D-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=7.92D-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 0.000869275 0.003221456 -0.004720752 2 1 -0.002280951 -0.001253212 0.003666498 3 6 0.000840370 -0.003213331 -0.004723617 4 1 -0.002273699 0.001267880 0.003666011 5 6 0.056113062 -0.017871160 -0.022375973 6 1 -0.001823920 0.001348642 -0.000267143 7 1 0.002047166 -0.000979337 -0.001340240 8 6 0.056312743 0.017569379 -0.022377728 9 1 -0.001838236 -0.001335798 -0.000265850 10 1 0.002064329 0.000970805 -0.001343129 11 6 -0.056139959 0.016984056 0.025618503 12 1 0.000617579 -0.001754267 -0.001099528 13 1 0.000567646 -0.001775888 0.000528238 14 6 -0.056290989 -0.016693569 0.025609660 15 1 0.000585209 0.001771162 0.000525471 16 1 0.000630375 0.001743183 -0.001100421 ------------------------------------------------------------------- Cartesian Forces: Max 0.056312743 RMS 0.018426319 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488886 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35142 # 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 -1.246370 -0.668147 -0.302016 2 1 0 -1.898665 -1.253716 -0.940120 3 6 0 -1.241697 0.676376 -0.301860 4 1 0 -1.889913 1.266614 -0.939811 5 6 0 -0.174873 1.362560 0.461127 6 1 0 -0.146298 1.090551 1.525901 7 1 0 -0.180616 2.451287 0.371678 8 6 0 -0.184368 -1.361788 0.460836 9 1 0 -0.153923 -1.090452 1.525690 10 1 0 -0.197072 -2.450367 0.370726 11 6 0 1.321486 0.756379 -0.179298 12 1 0 2.091037 1.191789 0.465113 13 1 0 1.395681 1.190104 -1.181763 14 6 0 1.316590 -0.764688 -0.179227 15 1 0 1.388161 -1.199050 -1.181563 16 1 0 2.082899 -1.205004 0.465648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084230 0.000000 3 C 1.344531 2.136408 0.000000 4 H 2.136406 2.520346 1.084227 0.000000 5 C 2.419559 3.432179 1.480240 2.216573 0.000000 6 H 2.764862 3.827223 2.170749 3.025050 1.099340 7 H 3.364604 4.289470 2.174823 2.458689 1.092410 8 C 1.480179 2.216567 2.419455 3.432083 2.724365 9 H 2.170781 3.025061 2.764936 3.827286 2.674136 10 H 2.174837 2.458802 3.364541 4.289425 3.814063 11 C 2.939085 3.871524 2.567358 3.339432 1.736862 12 H 3.896939 4.885989 3.458469 4.222248 2.272339 13 H 3.347758 4.108937 2.827349 3.295379 2.279357 14 C 2.567715 3.340055 2.938798 3.871219 2.675762 15 H 2.827758 3.296135 3.347723 4.108980 3.421016 16 H 3.458548 4.222725 3.896357 4.885432 3.419056 6 7 8 9 10 6 H 0.000000 7 H 1.784659 0.000000 8 C 2.673907 3.814118 0.000000 9 H 2.181017 3.725100 1.099302 0.000000 10 H 3.724931 4.901681 1.092376 1.784705 0.000000 11 C 2.274591 2.330794 2.676564 2.914550 3.590510 12 H 2.478142 2.599129 3.420268 3.372432 4.302284 13 H 3.117539 2.547248 3.421525 3.864261 4.266159 14 C 2.913660 3.589932 1.737550 2.274923 2.331337 15 H 3.863573 4.265979 2.279650 3.117538 2.547226 16 H 3.370909 4.301255 2.272686 2.477940 2.599655 11 12 13 14 15 11 C 0.000000 12 H 1.094101 0.000000 13 H 1.094786 1.787659 0.000000 14 C 1.521074 2.200624 2.198305 0.000000 15 H 2.198336 2.986919 2.389165 1.094747 0.000000 16 H 2.200620 2.396807 2.987101 1.094062 1.787736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656831 4.2912063 2.6245832 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 145.6221499785 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 -0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304223085874E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=2.11D-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=9.10D-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 0.001759348 0.002290468 -0.003942630 2 1 -0.002154305 -0.001202402 0.003689512 3 6 0.001733340 -0.002287923 -0.003945785 4 1 -0.002147670 0.001215945 0.003688572 5 6 0.051266565 -0.016458403 -0.021741726 6 1 -0.001369884 0.001249830 -0.000488151 7 1 0.002082080 -0.000904524 -0.001403404 8 6 0.051474575 0.016194444 -0.021754211 9 1 -0.001381902 -0.001239686 -0.000488039 10 1 0.002097970 0.000895937 -0.001405924 11 6 -0.052042152 0.014148874 0.024130172 12 1 0.000228302 -0.001676949 -0.000865146 13 1 0.000194427 -0.001728340 0.000632078 14 6 -0.052190773 -0.013890953 0.024130673 15 1 0.000210164 0.001725454 0.000630219 16 1 0.000239916 0.001668228 -0.000866208 ------------------------------------------------------------------- Cartesian Forces: Max 0.052190773 RMS 0.016998620 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431188 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61270 # 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 -1.245632 -0.667465 -0.303243 2 1 0 -1.907352 -1.258597 -0.925070 3 6 0 -1.240967 0.675694 -0.303088 4 1 0 -1.898574 1.271549 -0.924766 5 6 0 -0.158103 1.357190 0.453782 6 1 0 -0.151100 1.095484 1.523755 7 1 0 -0.172076 2.447782 0.365784 8 6 0 -0.167525 -1.356501 0.453484 9 1 0 -0.158770 -1.095348 1.523543 10 1 0 -0.188470 -2.446897 0.364822 11 6 0 1.304330 0.760773 -0.171278 12 1 0 2.091451 1.185188 0.462154 13 1 0 1.395869 1.183201 -1.179190 14 6 0 1.299383 -0.769000 -0.171205 15 1 0 1.388409 -1.192157 -1.178997 16 1 0 2.083357 -1.198436 0.462685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083504 0.000000 3 C 1.343166 2.138320 0.000000 4 H 2.138317 2.530161 1.083501 0.000000 5 C 2.419717 3.435614 1.486568 2.221929 0.000000 6 H 2.764762 3.823985 2.168269 3.013290 1.101536 7 H 3.362273 4.291239 2.174906 2.455573 1.094226 8 C 1.486513 2.221935 2.419606 3.435514 2.713708 9 H 2.168294 3.013286 2.764836 3.824047 2.675693 10 H 2.174921 2.455695 3.362206 4.291193 3.805248 11 C 2.925676 3.867939 2.550127 3.329749 1.698565 12 H 3.892849 4.887423 3.456905 4.225081 2.256136 13 H 3.342121 4.115607 2.824539 3.305434 2.260906 14 C 2.550459 3.330340 2.925390 3.867638 2.652462 15 H 2.824963 3.306197 3.342110 4.115670 3.399534 16 H 3.456985 4.225547 3.892288 4.886883 3.399331 6 7 8 9 10 6 H 0.000000 7 H 1.780462 0.000000 8 C 2.675441 3.805297 0.000000 9 H 2.190845 3.727513 1.101501 0.000000 10 H 3.727329 4.894707 1.094195 1.780506 0.000000 11 C 2.259080 2.305257 2.653212 2.908310 3.578407 12 H 2.482756 2.593644 3.400475 3.375038 4.289470 13 H 3.115560 2.538614 3.399987 3.861794 4.251084 14 C 2.907420 3.577881 1.699180 2.259399 2.305726 15 H 3.861121 4.250955 2.261180 3.115583 2.538562 16 H 3.373535 4.288506 2.256444 2.482576 2.594114 11 12 13 14 15 11 C 0.000000 12 H 1.095867 0.000000 13 H 1.096682 1.782652 0.000000 14 C 1.529780 2.201673 2.199188 0.000000 15 H 2.199204 2.973115 2.375369 1.096645 0.000000 16 H 2.201657 2.383638 2.973313 1.095833 1.782726 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911033 4.3466439 2.6440152 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 145.9042176385 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217659067708E-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=2.00D-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=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-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 0.002425132 0.001588976 -0.003164191 2 1 -0.001988781 -0.001113342 0.003629736 3 6 0.002399743 -0.001590419 -0.003167396 4 1 -0.001983178 0.001125470 0.003628384 5 6 0.044863292 -0.014289490 -0.020275407 6 1 -0.000965802 0.001160449 -0.000629904 7 1 0.002033351 -0.000781669 -0.001439969 8 6 0.045070981 0.014071699 -0.020298073 9 1 -0.000975400 -0.001152583 -0.000630910 10 1 0.002047552 0.000773521 -0.001442109 11 6 -0.046230908 0.011097012 0.021842601 12 1 -0.000080417 -0.001550896 -0.000621310 13 1 -0.000093329 -0.001638147 0.000670195 14 6 -0.046372102 -0.010880930 0.021851614 15 1 -0.000079752 0.001636377 0.000669221 16 1 -0.000070382 0.001543972 -0.000622480 ------------------------------------------------------------------- Cartesian Forces: Max 0.046372102 RMS 0.015039932 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 = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509234 at pt 36 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87399 # 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 -1.244562 -0.666923 -0.304342 2 1 0 -1.916538 -1.263727 -0.908233 3 6 0 -1.239908 0.675151 -0.304189 4 1 0 -1.907735 1.276735 -0.907937 5 6 0 -0.141624 1.352016 0.446061 6 1 0 -0.154873 1.100800 1.520789 7 1 0 -0.162670 2.444435 0.358869 8 6 0 -0.150965 -1.351404 0.445752 9 1 0 -0.162583 -1.100630 1.520571 10 1 0 -0.179001 -2.443586 0.357898 11 6 0 1.287207 0.764586 -0.163101 12 1 0 2.090674 1.178288 0.459901 13 1 0 1.394952 1.175772 -1.176187 14 6 0 1.282206 -0.772736 -0.163023 15 1 0 1.387552 -1.184735 -1.175998 16 1 0 2.082623 -1.191567 0.460426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 C 1.342081 2.140548 0.000000 4 H 2.140544 2.540478 1.082778 0.000000 5 C 2.419853 3.438974 1.492397 2.226685 0.000000 6 H 2.764664 3.820288 2.165415 3.000365 1.103778 7 H 3.360191 4.293258 2.174960 2.452259 1.096095 8 C 1.492351 2.226704 2.419738 3.438871 2.703436 9 H 2.165431 3.000342 2.764738 3.820350 2.677776 10 H 2.174975 2.452384 3.360119 4.293210 3.796810 11 C 2.911875 3.864357 2.532629 3.320351 1.660635 12 H 3.887501 4.888043 3.453947 4.227049 2.239091 13 H 3.335067 4.121762 2.820194 3.315102 2.241388 14 C 2.532928 3.320899 2.911590 3.864059 2.629229 15 H 2.820627 3.315862 3.335082 4.121846 3.377064 16 H 3.454024 4.227495 3.886963 4.887524 3.378949 6 7 8 9 10 6 H 0.000000 7 H 1.776366 0.000000 8 C 2.677503 3.796852 0.000000 9 H 2.201443 3.730555 1.103747 0.000000 10 H 3.730358 4.888049 1.096068 1.776404 0.000000 11 C 2.242347 2.279581 2.629915 2.900978 3.565610 12 H 2.484747 2.586677 3.380012 3.375745 4.275488 13 H 3.111473 2.528259 3.377450 3.857516 4.234443 14 C 2.900095 3.565140 1.661157 2.242637 2.279962 15 H 3.856865 4.234369 2.241625 3.111507 2.528167 16 H 3.374271 4.274596 2.239347 2.484578 2.587085 11 12 13 14 15 11 C 0.000000 12 H 1.097651 0.000000 13 H 1.098648 1.777869 0.000000 14 C 1.537330 2.201850 2.199067 0.000000 15 H 2.199064 2.958787 2.360519 1.098617 0.000000 16 H 2.201819 2.369869 2.959001 1.097623 1.777935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178733 4.4042627 2.6636734 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 146.2065984543 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142748193856E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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=6.71D-06 Max=6.48D-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=8.36D-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 0.002813940 0.001054290 -0.002370946 2 1 -0.001784999 -0.000978368 0.003467665 3 6 0.002787525 -0.001057767 -0.002373833 4 1 -0.001780886 0.000988815 0.003465989 5 6 0.036809862 -0.011309616 -0.017906542 6 1 -0.000630747 0.001089251 -0.000686523 7 1 0.001888524 -0.000608086 -0.001446964 8 6 0.037004348 0.011145289 -0.017937017 9 1 -0.000637998 -0.001083140 -0.000688464 10 1 0.001900511 0.000600859 -0.001448670 11 6 -0.038565719 0.007834808 0.018692801 12 1 -0.000290784 -0.001372545 -0.000377591 13 1 -0.000275676 -0.001499291 0.000640658 14 6 -0.038690836 -0.007669148 0.018707801 15 1 -0.000264462 0.001497855 0.000640435 16 1 -0.000282603 0.001366794 -0.000378798 ------------------------------------------------------------------- Cartesian Forces: Max 0.038690836 RMS 0.012508388 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001814072 at pt 36 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13526 # 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 -1.243119 -0.666483 -0.305297 2 1 0 -1.926695 -1.269182 -0.888708 3 6 0 -1.238479 0.674710 -0.305145 4 1 0 -1.917873 1.282247 -0.888422 5 6 0 -0.125572 1.347281 0.437878 6 1 0 -0.157818 1.107069 1.517030 7 1 0 -0.152172 2.441454 0.350322 8 6 0 -0.134822 -1.346737 0.437553 9 1 0 -0.165564 -1.106867 1.516800 10 1 0 -0.168440 -2.440644 0.349342 11 6 0 1.270229 0.767664 -0.154729 12 1 0 2.088783 1.170954 0.458524 13 1 0 1.393094 1.167548 -1.172825 14 6 0 1.265172 -0.775745 -0.154643 15 1 0 1.385752 -1.176521 -1.172635 16 1 0 2.080774 -1.184267 0.459042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082076 0.000000 3 C 1.341201 2.143105 0.000000 4 H 2.143100 2.551444 1.082077 0.000000 5 C 2.420014 3.442347 1.497664 2.230614 0.000000 6 H 2.764823 3.816159 2.162195 2.985746 1.106034 7 H 3.358463 4.295689 2.175106 2.448661 1.097993 8 C 1.497629 2.230648 2.419898 3.442243 2.694034 9 H 2.162198 2.985699 2.764895 3.816221 2.681140 10 H 2.175117 2.448786 3.358387 4.295636 3.789202 11 C 2.897649 3.861061 2.514932 3.311660 1.623392 12 H 3.880872 4.888083 3.449655 4.228467 2.221460 13 H 3.326544 4.127878 2.814415 3.325138 2.221039 14 C 2.515186 3.312151 2.897367 3.860769 2.606241 15 H 2.814849 3.325884 3.326587 4.127985 3.353719 16 H 3.449722 4.228882 3.880363 4.887589 3.358147 6 7 8 9 10 6 H 0.000000 7 H 1.772519 0.000000 8 C 2.680852 3.789235 0.000000 9 H 2.213949 3.735161 1.106010 0.000000 10 H 3.734953 4.882125 1.097972 1.772548 0.000000 11 C 2.224701 2.253858 2.606849 2.892988 3.552055 12 H 2.484297 2.578325 3.359111 3.374981 4.260354 13 H 3.105528 2.516080 3.354024 3.851813 4.215973 14 C 2.892124 3.551651 1.623795 2.224943 2.254137 15 H 3.851194 4.215964 2.221221 3.105559 2.515936 16 H 3.373552 4.259545 2.221649 2.484125 2.578658 11 12 13 14 15 11 C 0.000000 12 H 1.099433 0.000000 13 H 1.100691 1.773497 0.000000 14 C 1.543417 2.200897 2.197600 0.000000 15 H 2.197575 2.943735 2.344081 1.100667 0.000000 16 H 2.200849 2.355235 2.943965 1.099412 1.773552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457018 4.4639714 2.6832688 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 146.5269332057 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825316845669E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=8.73D-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=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.91D-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 0.002837548 0.000631845 -0.001530574 2 1 -0.001535668 -0.000780632 0.003166127 3 6 0.002809360 -0.000634870 -0.001532610 4 1 -0.001533584 0.000789151 0.003164302 5 6 0.027051876 -0.007476377 -0.014575566 6 1 -0.000380248 0.001044095 -0.000654525 7 1 0.001628098 -0.000382562 -0.001418869 8 6 0.027214399 0.007370601 -0.014608775 9 1 -0.000385466 -0.001039151 -0.000657029 10 1 0.001637170 0.000376693 -0.001420025 11 6 -0.028912227 0.004424417 0.014624433 12 1 -0.000387044 -0.001130886 -0.000143031 13 1 -0.000332146 -0.001295897 0.000544781 14 6 -0.029007852 -0.004316214 0.014640550 15 1 -0.000323372 0.001294039 0.000545033 16 1 -0.000380843 0.001125746 -0.000144223 ------------------------------------------------------------------- Cartesian Forces: Max 0.029007852 RMS 0.009376105 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 = 0.000008675 at pt 19 Maximum DWI gradient std dev = 0.002627095 at pt 73 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39648 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241227 -0.666124 -0.306001 2 1 0 -1.938930 -1.275005 -0.864588 3 6 0 -1.236607 0.674349 -0.305850 4 1 0 -1.930098 1.288137 -0.864315 5 6 0 -0.110303 1.343592 0.428978 6 1 0 -0.160287 1.115738 1.512388 7 1 0 -0.140120 2.439342 0.338605 8 6 0 -0.119456 -1.343101 0.428630 9 1 0 -0.168071 -1.115497 1.512138 10 1 0 -0.156326 -2.438572 0.337619 11 6 0 1.253728 0.769640 -0.146075 12 1 0 2.085829 1.162972 0.458481 13 1 0 1.390632 1.158026 -1.169126 14 6 0 1.248617 -0.777666 -0.145979 15 1 0 1.383352 -1.167020 -1.168935 16 1 0 2.077863 -1.176329 0.458990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081455 0.000000 3 C 1.340481 2.146026 0.000000 4 H 2.146018 2.563158 1.081457 0.000000 5 C 2.420359 3.445902 1.502138 2.233234 0.000000 6 H 2.765863 3.811723 2.158536 2.968277 1.108238 7 H 3.357361 4.298810 2.175502 2.444650 1.099875 8 C 1.502116 2.233279 2.420247 3.445802 2.686709 9 H 2.158525 2.968200 2.765935 3.811788 2.687692 10 H 2.175507 2.444763 3.357281 4.298753 3.783547 11 C 2.883018 3.858744 2.497274 3.304763 1.587668 12 H 3.872896 4.888040 3.444058 4.230026 2.203745 13 H 3.316502 4.135017 2.807414 3.337227 2.200267 14 C 2.497473 3.305178 2.882750 3.858469 2.583985 15 H 2.807840 3.337940 3.316585 4.135159 3.329790 16 H 3.444107 4.230392 3.872428 4.887584 3.337510 6 7 8 9 10 6 H 0.000000 7 H 1.769208 0.000000 8 C 2.687394 3.783571 0.000000 9 H 2.231248 3.743639 1.108222 0.000000 10 H 3.743423 4.877941 1.099863 1.769226 0.000000 11 C 2.206745 2.228369 2.584492 2.885294 3.537632 12 H 2.481529 2.568723 3.338349 3.373674 4.244172 13 H 3.098008 2.501644 3.329989 3.845470 4.195102 14 C 2.884471 3.537309 1.587928 2.206918 2.228529 15 H 3.844905 4.195174 2.200374 3.098018 2.501431 16 H 3.372319 4.243467 2.203847 2.481338 2.568966 11 12 13 14 15 11 C 0.000000 12 H 1.101177 0.000000 13 H 1.102823 1.769867 0.000000 14 C 1.547315 2.198266 2.194061 0.000000 15 H 2.194014 2.927596 2.325058 1.102809 0.000000 16 H 2.198203 2.339315 2.927843 1.101166 1.769907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737344 4.5253359 2.7019532 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 146.8579492300 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399855167075E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-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=8.46D-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 0.002319890 0.000274921 -0.000579135 2 1 -0.001213199 -0.000484771 0.002650900 3 6 0.002290748 -0.000274083 -0.000579546 4 1 -0.001213751 0.000491088 0.002649300 5 6 0.015806391 -0.002858512 -0.010311128 6 1 -0.000226134 0.001031464 -0.000536723 7 1 0.001218427 -0.000113076 -0.001343366 8 6 0.015911820 0.002811316 -0.010338410 9 1 -0.000230016 -0.001027109 -0.000539169 10 1 0.001223634 0.000108982 -0.001343720 11 6 -0.017334785 0.001146237 0.009668746 12 1 -0.000354614 -0.000803387 0.000069843 13 1 -0.000235434 -0.000994206 0.000392530 14 6 -0.017383594 -0.001098808 0.009678408 15 1 -0.000229085 0.000991347 0.000392771 16 1 -0.000350298 0.000798600 0.000068699 ------------------------------------------------------------------- Cartesian Forces: Max 0.017383594 RMS 0.005713529 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005018782 at pt 49 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 = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65742 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238964 -0.665849 -0.305820 2 1 0 -1.956284 -1.280547 -0.831676 3 6 0 -1.234382 0.674081 -0.305667 4 1 0 -1.947473 1.293771 -0.831420 5 6 0 -0.097274 1.343149 0.418570 6 1 0 -0.163214 1.131885 1.506430 7 1 0 -0.125969 2.439863 0.318619 8 6 0 -0.106337 -1.342687 0.418196 9 1 0 -0.171055 -1.131578 1.506152 10 1 0 -0.142134 -2.439135 0.317637 11 6 0 1.239382 0.769637 -0.137023 12 1 0 2.081937 1.154366 0.461416 13 1 0 1.389219 1.146521 -1.164899 14 6 0 1.234241 -0.777640 -0.136922 15 1 0 1.382015 -1.155569 -1.164709 16 1 0 2.074021 -1.167793 0.461907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081169 0.000000 3 C 1.339938 2.149045 0.000000 4 H 2.149035 2.574333 1.081171 0.000000 5 C 2.421626 3.450046 1.505054 2.233417 0.000000 6 H 2.770079 3.808105 2.154224 2.945391 1.110144 7 H 3.357698 4.302869 2.176304 2.440081 1.101633 8 C 1.505042 2.233460 2.421532 3.449961 2.685851 9 H 2.154199 2.945280 2.770154 3.808178 2.704173 10 H 2.176299 2.440162 3.357623 4.302810 3.783897 11 C 2.869026 3.859802 2.481347 3.303475 1.557000 12 H 3.863964 4.889592 3.437596 4.234029 2.187792 13 H 3.306063 4.146575 2.800851 3.356547 2.180757 14 C 2.481485 3.303793 2.868810 3.859583 2.565005 15 H 2.801259 3.357197 3.306223 4.146787 3.307365 16 H 3.437619 4.234316 3.863574 4.889213 3.319824 6 7 8 9 10 6 H 0.000000 7 H 1.767226 0.000000 8 C 2.703885 3.783912 0.000000 9 H 2.263476 3.763968 1.110137 0.000000 10 H 3.763756 4.879026 1.101632 1.767232 0.000000 11 C 2.190762 2.204870 2.565373 2.881661 3.522999 12 H 2.476542 2.558856 3.320495 3.375349 4.228524 13 H 3.089703 2.483819 3.307421 3.841706 4.171318 14 C 2.880933 3.522786 1.557108 2.190849 2.204904 15 H 3.841245 4.171500 2.180779 3.089677 2.483531 16 H 3.374132 4.227963 2.187798 2.476313 2.558998 11 12 13 14 15 11 C 0.000000 12 H 1.102744 0.000000 13 H 1.104999 1.767716 0.000000 14 C 1.547285 2.192999 2.187042 0.000000 15 H 2.186984 2.910322 2.302101 1.104995 0.000000 16 H 2.192937 2.322172 2.910584 1.102744 1.767739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972955 4.5842313 2.7155899 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 147.1564471551 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165337132117E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=5.45D-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=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-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 0.000913427 -0.000041704 0.000584890 2 1 -0.000729275 -0.000035533 0.001785215 3 6 0.000888107 0.000050892 0.000587089 4 1 -0.000732858 0.000039156 0.001784667 5 6 0.004752593 0.001784536 -0.005686569 6 1 -0.000156418 0.001038101 -0.000374000 7 1 0.000622810 0.000131230 -0.001187498 8 6 0.004779969 -0.001786463 -0.005697260 9 1 -0.000160246 -0.001034077 -0.000375443 10 1 0.000623340 -0.000133224 -0.001186634 11 6 -0.005255207 -0.000927849 0.004421292 12 1 -0.000195221 -0.000369859 0.000235620 13 1 0.000043499 -0.000541999 0.000228602 14 6 -0.005249496 0.000922427 0.004417340 15 1 0.000047416 0.000538222 0.000228221 16 1 -0.000192439 0.000366146 0.000234468 ------------------------------------------------------------------- Cartesian Forces: Max 0.005697260 RMS 0.002186931 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 = 0.000006303 at pt 33 Maximum DWI gradient std dev = 0.014495725 at pt 37 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 = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91533 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238695 -0.665704 -0.302065 2 1 0 -1.979029 -1.280759 -0.795120 3 6 0 -1.234173 0.673969 -0.301903 4 1 0 -1.970322 1.294116 -0.794849 5 6 0 -0.091760 1.351239 0.406209 6 1 0 -0.167311 1.165641 1.498834 7 1 0 -0.114884 2.446862 0.281792 8 6 0 -0.100811 -1.350764 0.405823 9 1 0 -0.175293 -1.165217 1.498527 10 1 0 -0.131090 -2.446152 0.280859 11 6 0 1.234601 0.767868 -0.129051 12 1 0 2.078462 1.148738 0.471468 13 1 0 1.396667 1.136942 -1.159389 14 6 0 1.229495 -0.775921 -0.128969 15 1 0 1.389547 -1.146116 -1.159218 16 1 0 2.070613 -1.162248 0.471917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081429 0.000000 3 C 1.339681 2.149194 0.000000 4 H 2.149188 2.574890 1.081431 0.000000 5 C 2.425937 3.454328 1.505065 2.230425 0.000000 6 H 2.782971 3.811747 2.150020 2.920331 1.110848 7 H 3.360343 4.304640 2.176385 2.435288 1.102907 8 C 1.505056 2.230441 2.425887 3.454284 2.702018 9 H 2.149993 2.920210 2.783052 3.811826 2.744573 10 H 2.176370 2.435313 3.360292 4.304594 3.799663 11 C 2.863958 3.868842 2.476598 3.315382 1.544688 12 H 3.859286 4.895910 3.434684 4.244684 2.180626 13 H 3.306006 4.168128 2.805520 3.390311 2.170815 14 C 2.476706 3.315606 2.863869 3.868756 2.560652 15 H 2.805916 3.390870 3.306298 4.168479 3.298730 16 H 3.434695 4.244883 3.859029 4.895670 3.316292 6 7 8 9 10 6 H 0.000000 7 H 1.767898 0.000000 8 C 2.744338 3.799676 0.000000 9 H 2.330872 3.811981 1.110845 0.000000 10 H 3.811801 4.893041 1.102909 1.767898 0.000000 11 C 2.184855 2.192925 2.560863 2.893722 3.516115 12 H 2.469669 2.555752 3.316783 3.389491 4.223943 13 H 3.084315 2.465295 3.298638 3.851689 4.152942 14 C 2.893177 3.516021 1.544720 2.184885 2.192903 15 H 3.851399 4.153229 2.170807 3.084266 2.465006 16 H 3.388500 4.223532 2.180594 2.469419 2.555859 11 12 13 14 15 11 C 0.000000 12 H 1.103534 0.000000 13 H 1.106380 1.767676 0.000000 14 C 1.543797 2.187597 2.179164 0.000000 15 H 2.179126 2.898292 2.283070 1.106379 0.000000 16 H 2.187562 2.311000 2.898558 1.103537 1.767686 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962930 4.6135135 2.7083457 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 147.2164059666 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000490 0.000000 0.000343 Rot= 1.000000 0.000000 -0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586622932076E-03 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=2.79D-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=8.91D-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 -0.000614798 -0.000139892 0.001529534 2 1 -0.000257977 0.000240432 0.000834765 3 6 -0.000629080 0.000153915 0.001533395 4 1 -0.000261612 -0.000239332 0.000835826 5 6 0.000443463 0.003139420 -0.003415689 6 1 -0.000066352 0.000933813 -0.000337108 7 1 0.000155146 0.000054452 -0.000940825 8 6 0.000434037 -0.003132903 -0.003415760 9 1 -0.000070940 -0.000930921 -0.000337007 10 1 0.000154270 -0.000055374 -0.000939283 11 6 0.000124036 -0.000315377 0.001847399 12 1 -0.000076736 -0.000070948 0.000304992 13 1 0.000301267 -0.000151221 0.000178365 14 6 0.000137557 0.000296545 0.001839802 15 1 0.000302863 0.000147871 0.000177721 16 1 -0.000075146 0.000069521 0.000303873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415760 RMS 0.001135205 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029669432 at pt 36 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 = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16568 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241487 -0.665565 -0.295465 2 1 0 -1.996537 -1.276758 -0.771047 3 6 0 -1.237008 0.673874 -0.295288 4 1 0 -1.987939 1.290227 -0.770733 5 6 0 -0.090521 1.362046 0.393766 6 1 0 -0.169358 1.204062 1.490476 7 1 0 -0.110474 2.454834 0.241083 8 6 0 -0.099611 -1.361554 0.393383 9 1 0 -0.177540 -1.203540 1.490152 10 1 0 -0.126753 -2.454121 0.240215 11 6 0 1.236396 0.767335 -0.122902 12 1 0 2.075416 1.146568 0.486080 13 1 0 1.412416 1.132933 -1.152638 14 6 0 1.231322 -0.775450 -0.122842 15 1 0 1.405336 -1.142251 -1.152489 16 1 0 2.067618 -1.160118 0.486483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081589 0.000000 3 C 1.339447 2.146672 0.000000 4 H 2.146671 2.567000 1.081590 0.000000 5 C 2.431249 3.457307 1.504263 2.227423 0.000000 6 H 2.799027 3.821981 2.147074 2.903055 1.110831 7 H 3.362137 4.301909 2.174532 2.430011 1.103583 8 C 1.504258 2.227423 2.431236 3.457295 2.723615 9 H 2.147051 2.902952 2.799098 3.822044 2.791391 10 H 2.174515 2.430005 3.362110 4.301880 3.819426 11 C 2.867558 3.879467 2.481165 3.330081 1.543157 12 H 3.859597 4.902416 3.436005 4.255711 2.178586 13 H 3.318515 4.192038 2.822274 3.425347 2.168565 14 C 2.481261 3.330248 2.867566 3.879488 2.565744 15 H 2.822657 3.425832 3.318898 4.192494 3.301514 16 H 3.436016 4.255860 3.859436 4.902278 3.320763 6 7 8 9 10 6 H 0.000000 7 H 1.768864 0.000000 8 C 2.791211 3.819440 0.000000 9 H 2.407615 3.866312 1.110830 0.000000 10 H 3.866169 4.908981 1.103585 1.768863 0.000000 11 C 2.184002 2.189565 2.565859 2.912990 3.516789 12 H 2.459904 2.559238 3.321146 3.406902 4.227878 13 H 3.081090 2.451341 3.301344 3.869290 4.144398 14 C 2.912588 3.516759 1.543174 2.184011 2.189546 15 H 3.869122 4.144724 2.168566 3.081040 2.451106 16 H 3.406084 4.227550 2.178561 2.459670 2.559367 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106797 1.767810 0.000000 14 C 1.542794 2.185734 2.176052 0.000000 15 H 2.176031 2.893546 2.275195 1.106796 0.000000 16 H 2.185716 2.306699 2.893802 1.103919 1.767814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809327 4.6164933 2.6886848 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 147.1093098854 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= -0.000104 0.000001 -0.000152 Rot= 1.000000 0.000001 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139007980664E-03 A.U. after 11 cycles NFock= 10 Conv=0.50D-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=9.42D-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 -0.000767697 -0.000058834 0.001575850 2 1 -0.000216466 0.000129907 0.000456341 3 6 -0.000774769 0.000068167 0.001579157 4 1 -0.000218202 -0.000128902 0.000457409 5 6 0.000197880 0.002408453 -0.002749564 6 1 -0.000011573 0.000742282 -0.000326977 7 1 0.000065589 -0.000062304 -0.000737080 8 6 0.000187064 -0.002404978 -0.002749071 9 1 -0.000015886 -0.000740589 -0.000326508 10 1 0.000065685 0.000061476 -0.000735977 11 6 0.000513576 -0.000003801 0.001324048 12 1 -0.000087746 -0.000042784 0.000276058 13 1 0.000315323 -0.000066032 0.000180903 14 6 0.000518229 -0.000007935 0.001319668 15 1 0.000315807 0.000063464 0.000180446 16 1 -0.000086813 0.000042409 0.000275294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749564 RMS 0.000917216 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 = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025177856 at pt 36 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 = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42631 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245295 -0.665396 -0.288027 2 1 0 -2.012733 -1.272820 -0.749534 3 6 0 -1.240843 0.673741 -0.287836 4 1 0 -2.004215 1.286390 -0.749179 5 6 0 -0.089509 1.372317 0.380719 6 1 0 -0.170276 1.242631 1.481018 7 1 0 -0.107185 2.461338 0.199459 8 6 0 -0.098650 -1.371815 0.380340 9 1 0 -0.178687 -1.242040 1.480682 10 1 0 -0.123517 -2.460624 0.198644 11 6 0 1.239144 0.767117 -0.116863 12 1 0 2.071709 1.144516 0.502716 13 1 0 1.431060 1.130290 -1.144854 14 6 0 1.234083 -0.775279 -0.116819 15 1 0 1.423990 -1.139747 -1.144723 16 1 0 2.063944 -1.158082 0.503077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082088 0.000000 3 C 1.339144 2.144313 0.000000 4 H 2.144315 2.559224 1.082087 0.000000 5 C 2.436255 3.460204 1.503511 2.224894 0.000000 6 H 2.815272 3.833732 2.144433 2.887737 1.110855 7 H 3.362945 4.298329 2.172128 2.424693 1.104144 8 C 1.503509 2.224889 2.436260 3.460208 2.744147 9 H 2.144412 2.887652 2.815323 3.833769 2.837733 10 H 2.172114 2.424676 3.362933 4.298314 3.837414 11 C 2.872947 3.890542 2.487626 3.344973 1.542457 12 H 3.860514 4.908595 3.437965 4.266207 2.176612 13 H 3.334893 4.217929 2.842882 3.461508 2.167505 14 C 2.487711 3.345100 2.873006 3.890621 2.571305 15 H 2.843241 3.461928 3.335315 4.218433 3.305771 16 H 3.437972 4.266321 3.860406 4.908513 3.324944 6 7 8 9 10 6 H 0.000000 7 H 1.769638 0.000000 8 C 2.837596 3.837428 0.000000 9 H 2.484685 3.919394 1.110855 0.000000 10 H 3.919282 4.921989 1.104145 1.769636 0.000000 11 C 2.183071 2.187017 2.571368 2.932423 3.517769 12 H 2.448101 2.563897 3.325260 3.422915 4.231845 13 H 3.077678 2.438250 3.305565 3.887502 4.137192 14 C 2.932110 3.517772 1.542466 2.183070 2.187003 15 H 3.887406 4.137527 2.167512 3.077627 2.438059 16 H 3.422212 4.231570 2.176594 2.447888 2.564036 11 12 13 14 15 11 C 0.000000 12 H 1.104298 0.000000 13 H 1.107019 1.767801 0.000000 14 C 1.542404 2.184274 2.174132 0.000000 15 H 2.174119 2.889888 2.270048 1.107018 0.000000 16 H 2.184265 2.302611 2.890132 1.104300 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664507 4.6144377 2.6679214 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 146.9856049592 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716276192435E-03 A.U. after 10 cycles NFock= 9 Conv=0.69D-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=8.81D-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 -0.000643584 -0.000057374 0.001278659 2 1 -0.000155726 0.000088617 0.000344297 3 6 -0.000646211 0.000062820 0.001280628 4 1 -0.000156594 -0.000087924 0.000344916 5 6 0.000140844 0.001726326 -0.002147883 6 1 0.000001873 0.000566707 -0.000315134 7 1 0.000044824 -0.000124546 -0.000555417 8 6 0.000131283 -0.001724725 -0.002147513 9 1 -0.000001702 -0.000565793 -0.000314698 10 1 0.000045551 0.000123823 -0.000554795 11 6 0.000454515 0.000024243 0.001009661 12 1 -0.000091393 -0.000038127 0.000213958 13 1 0.000255771 -0.000047252 0.000171486 14 6 0.000455495 -0.000030420 0.001007207 15 1 0.000255877 0.000045429 0.000171129 16 1 -0.000090822 0.000038197 0.000213499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147883 RMS 0.000705308 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033022800 at pt 36 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68758 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249358 -0.665220 -0.280405 2 1 0 -2.028612 -1.269218 -0.727647 3 6 0 -1.244919 0.673593 -0.280205 4 1 0 -2.020144 1.282884 -0.727268 5 6 0 -0.088498 1.381916 0.367413 6 1 0 -0.170927 1.280727 1.470643 7 1 0 -0.104061 2.466402 0.157806 8 6 0 -0.097695 -1.381409 0.367038 9 1 0 -0.179578 -1.280089 1.470297 10 1 0 -0.120430 -2.465692 0.157028 11 6 0 1.242088 0.766902 -0.110798 12 1 0 2.067550 1.142470 0.519956 13 1 0 1.450464 1.127993 -1.136497 14 6 0 1.237031 -0.775098 -0.110766 15 1 0 1.443389 -1.137581 -1.136381 16 1 0 2.059804 -1.156038 0.520281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.338821 2.142171 0.000000 4 H 2.142174 2.552117 1.082624 0.000000 5 C 2.440908 3.462905 1.502811 2.222474 0.000000 6 H 2.831235 3.845217 2.141854 2.872355 1.110923 7 H 3.363152 4.294506 2.169695 2.419803 1.104667 8 C 1.502810 2.222467 2.440918 3.462914 2.763340 9 H 2.141834 2.872282 2.831269 3.845232 2.882866 10 H 2.169684 2.419785 3.363148 4.294499 3.853488 11 C 2.878723 3.901764 2.494516 3.359826 1.541877 12 H 3.861373 4.914397 3.439848 4.276041 2.174659 13 H 3.352245 4.244732 2.864403 3.498082 2.166708 14 C 2.494590 3.359928 2.878800 3.901865 2.576507 15 H 2.864735 3.498454 3.352669 4.245243 3.309975 16 H 3.439849 4.276129 3.861286 4.914336 3.328630 6 7 8 9 10 6 H 0.000000 7 H 1.770265 0.000000 8 C 2.882755 3.853501 0.000000 9 H 2.560830 3.970457 1.110924 0.000000 10 H 3.970364 4.932121 1.104668 1.770263 0.000000 11 C 2.182105 2.184620 2.576545 2.951468 3.518217 12 H 2.435918 2.569015 3.328909 3.438244 4.235305 13 H 3.073990 2.425511 3.309760 3.905288 4.129829 14 C 2.951206 3.518235 1.541883 2.182099 2.184610 15 H 3.905228 4.130159 2.166716 3.073939 2.425349 16 H 3.437612 4.235065 2.174645 2.435724 2.569157 11 12 13 14 15 11 C 0.000000 12 H 1.104667 0.000000 13 H 1.107189 1.767722 0.000000 14 C 1.542008 2.182806 2.172426 0.000000 15 H 2.172417 2.886462 2.265585 1.107187 0.000000 16 H 2.182801 2.298521 2.886695 1.104669 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536976 4.6108783 2.6477513 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 146.8650323842 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115169123916E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=7.66D-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 -0.000468085 -0.000066631 0.000957916 2 1 -0.000090472 0.000070057 0.000268302 3 6 -0.000468510 0.000069793 0.000958646 4 1 -0.000090951 -0.000069691 0.000268545 5 6 0.000095066 0.001208826 -0.001581770 6 1 0.000006804 0.000418100 -0.000294002 7 1 0.000030907 -0.000161033 -0.000394990 8 6 0.000087626 -0.001208191 -0.001581591 9 1 0.000004095 -0.000417671 -0.000293700 10 1 0.000031964 0.000160518 -0.000394686 11 6 0.000330526 0.000037454 0.000744403 12 1 -0.000084914 -0.000030962 0.000149663 13 1 0.000185154 -0.000037000 0.000150572 14 6 0.000330155 -0.000040564 0.000743007 15 1 0.000185169 0.000035766 0.000150286 16 1 -0.000084535 0.000031226 0.000149398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581770 RMS 0.000516165 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045047031 at pt 48 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94889 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253390 -0.665043 -0.272686 2 1 0 -2.044047 -1.265834 -0.705268 3 6 0 -1.248956 0.673441 -0.272484 4 1 0 -2.035611 1.279592 -0.704881 5 6 0 -0.087492 1.391090 0.353967 6 1 0 -0.171480 1.318780 1.459447 7 1 0 -0.101041 2.470268 0.116058 8 6 0 -0.096747 -1.390582 0.353594 9 1 0 -0.180375 -1.318113 1.459093 10 1 0 -0.117435 -2.469563 0.115302 11 6 0 1.244993 0.766691 -0.104693 12 1 0 2.063005 1.140481 0.537335 13 1 0 1.469955 1.125821 -1.127745 14 6 0 1.239933 -0.774913 -0.104672 15 1 0 1.462871 -1.135532 -1.127641 16 1 0 2.055274 -1.154040 0.537628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083150 0.000000 3 C 1.338491 2.140153 0.000000 4 H 2.140156 2.545439 1.083149 0.000000 5 C 2.445342 3.465448 1.502152 2.220081 0.000000 6 H 2.847169 3.856518 2.139394 2.856718 1.111022 7 H 3.362916 4.290490 2.167317 2.415411 1.105174 8 C 1.502151 2.220074 2.445353 3.465457 2.781687 9 H 2.139373 2.856652 2.847193 3.856521 2.927407 10 H 2.167308 2.415396 3.362914 4.290485 3.868139 11 C 2.884441 3.912752 2.501326 3.374263 1.541349 12 H 3.861934 4.919582 3.441369 4.284986 2.172801 13 H 3.369708 4.271617 2.885931 3.534325 2.165982 14 C 2.501392 3.374351 2.884521 3.912855 2.581467 15 H 2.886240 3.534664 3.370116 4.272110 3.314001 16 H 3.441364 4.285058 3.861852 4.919525 3.332095 6 7 8 9 10 6 H 0.000000 7 H 1.770757 0.000000 8 C 2.927309 3.868152 0.000000 9 H 2.636908 4.020182 1.111024 0.000000 10 H 4.020099 4.939858 1.105175 1.770755 0.000000 11 C 2.181223 2.182363 2.581495 2.970439 3.518231 12 H 2.423841 2.574666 3.332352 3.453560 4.238496 13 H 3.070033 2.413008 3.313790 3.922771 4.122106 14 C 2.970203 3.518256 1.541353 2.181216 2.182356 15 H 3.922725 4.122426 2.165990 3.069981 2.412864 16 H 3.452972 4.238280 2.172789 2.423663 2.574805 11 12 13 14 15 11 C 0.000000 12 H 1.105018 0.000000 13 H 1.107347 1.767601 0.000000 14 C 1.541612 2.181365 2.170801 0.000000 15 H 2.170794 2.883148 2.261364 1.107345 0.000000 16 H 2.181362 2.294534 2.883371 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): 4.6416677 4.6071081 2.6283724 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 146.7489431978 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.chk" B after Tr= 0.000079 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146080134095E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=9.28D-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 -0.000290373 -0.000076467 0.000665830 2 1 -0.000031467 0.000056965 0.000196917 3 6 -0.000289937 0.000078201 0.000665835 4 1 -0.000031807 -0.000056880 0.000196946 5 6 0.000052441 0.000807775 -0.001061562 6 1 0.000010428 0.000290386 -0.000272737 7 1 0.000019140 -0.000187084 -0.000253023 8 6 0.000047224 -0.000807533 -0.001061524 9 1 0.000008550 -0.000290225 -0.000272575 10 1 0.000020385 0.000186782 -0.000252880 11 6 0.000200026 0.000049749 0.000507598 12 1 -0.000075068 -0.000024177 0.000090679 13 1 0.000117930 -0.000029123 0.000126680 14 6 0.000199353 -0.000051224 0.000506813 15 1 0.000117960 0.000028349 0.000126455 16 1 -0.000074785 0.000024506 0.000090549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061562 RMS 0.000351253 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066057285 at pt 48 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21021 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257236 -0.664868 -0.264877 2 1 0 -2.058829 -1.262580 -0.682630 3 6 0 -1.252803 0.673287 -0.264677 4 1 0 -2.050414 1.276426 -0.682247 5 6 0 -0.086505 1.400015 0.340444 6 1 0 -0.171953 1.357126 1.447457 7 1 0 -0.098137 2.473064 0.074112 8 6 0 -0.095817 -1.399508 0.340073 9 1 0 -0.181096 -1.356443 1.447093 10 1 0 -0.114547 -2.472365 0.073367 11 6 0 1.247726 0.766495 -0.098562 12 1 0 2.058082 1.138539 0.554661 13 1 0 1.489233 1.123702 -1.118682 14 6 0 1.242663 -0.774737 -0.098548 15 1 0 1.482139 -1.133532 -1.118588 16 1 0 2.050361 -1.152081 0.554928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083664 0.000000 3 C 1.338162 2.138210 0.000000 4 H 2.138212 2.539020 1.083663 0.000000 5 C 2.449646 3.467874 1.501518 2.217682 0.000000 6 H 2.863282 3.867871 2.137119 2.840910 1.111133 7 H 3.362297 4.286258 2.165001 2.411516 1.105669 8 C 1.501517 2.217676 2.449657 3.467883 2.799538 9 H 2.137100 2.840847 2.863305 3.867873 2.971814 10 H 2.164993 2.411503 3.362295 4.286254 3.881680 11 C 2.889861 3.923211 2.507773 3.387986 1.540858 12 H 3.862027 4.923943 3.442344 4.292865 2.171062 13 H 3.386895 4.298048 2.907053 3.569720 2.165259 14 C 2.507835 3.388066 2.889935 3.923307 2.586300 15 H 2.907344 3.570037 3.387281 4.298515 3.317873 16 H 3.442333 4.292924 3.861944 4.923881 3.335475 6 7 8 9 10 6 H 0.000000 7 H 1.771113 0.000000 8 C 2.971721 3.881695 0.000000 9 H 2.713585 4.069040 1.111135 0.000000 10 H 4.068959 4.945457 1.105670 1.771111 0.000000 11 C 2.180483 2.180262 2.586325 2.989556 3.517892 12 H 2.412036 2.580923 3.335717 3.469191 4.241531 13 H 3.065793 2.400683 3.317670 3.940091 4.113975 14 C 2.989333 3.517921 1.540862 2.180477 2.180256 15 H 3.940049 4.114286 2.165267 3.065740 2.400549 16 H 3.468632 4.241333 2.171050 2.411871 2.581061 11 12 13 14 15 11 C 0.000000 12 H 1.105347 0.000000 13 H 1.107505 1.767451 0.000000 14 C 1.541241 2.179958 2.169226 0.000000 15 H 2.169219 2.879893 2.257245 1.107504 0.000000 16 H 2.179956 2.290634 2.880108 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): 4.6296433 4.6038734 2.6098434 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 146.6375061829 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165873702269E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-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=8.44D-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 -0.000135197 -0.000085284 0.000405537 2 1 0.000016951 0.000045817 0.000130916 3 6 -0.000134566 0.000086011 0.000405419 4 1 0.000016652 -0.000045971 0.000130875 5 6 0.000015312 0.000482243 -0.000596687 6 1 0.000013532 0.000177108 -0.000252961 7 1 0.000009234 -0.000206495 -0.000126800 8 6 0.000012106 -0.000482101 -0.000596717 9 1 0.000012396 -0.000177076 -0.000252903 10 1 0.000010598 0.000206357 -0.000126717 11 6 0.000086836 0.000060318 0.000298321 12 1 -0.000063795 -0.000018272 0.000039082 13 1 0.000058615 -0.000022490 0.000102890 14 6 0.000086216 -0.000060860 0.000297968 15 1 0.000058684 0.000022089 0.000102730 16 1 -0.000063574 0.000018606 0.000039048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596717 RMS 0.000211439 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 = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109251862 at pt 48 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47154 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260846 -0.664695 -0.256979 2 1 0 -2.072895 -1.259426 -0.659837 3 6 0 -1.256412 0.673135 -0.256783 4 1 0 -2.064498 1.273357 -0.659463 5 6 0 -0.085541 1.408744 0.326869 6 1 0 -0.172338 1.395838 1.434644 7 1 0 -0.095358 2.474812 0.031960 8 6 0 -0.094910 -1.408239 0.326496 9 1 0 -0.181733 -1.395148 1.434269 10 1 0 -0.111777 -2.474117 0.031216 11 6 0 1.250246 0.766319 -0.092407 12 1 0 2.052780 1.136638 0.571879 13 1 0 1.508200 1.121615 -1.109338 14 6 0 1.245180 -0.774579 -0.092398 15 1 0 1.501107 -1.131567 -1.109248 16 1 0 2.045067 -1.150155 0.572132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.337837 2.136326 0.000000 4 H 2.136328 2.532797 1.084168 0.000000 5 C 2.453848 3.470201 1.500903 2.215277 0.000000 6 H 2.879624 3.879355 2.135050 2.824987 1.111245 7 H 3.361302 4.281794 2.162743 2.408126 1.106150 8 C 1.500902 2.215270 2.453858 3.470209 2.816998 9 H 2.135033 2.824924 2.879651 3.879361 3.016189 10 H 2.162735 2.408114 3.361299 4.281790 3.894189 11 C 2.894903 3.933050 2.513770 3.400907 1.540399 12 H 3.861596 4.927417 3.442713 4.299637 2.169444 13 H 3.403680 4.323847 2.927639 3.604108 2.164520 14 C 2.513827 3.400983 2.894972 3.933138 2.591042 15 H 2.927920 3.604415 3.404051 4.324293 3.321606 16 H 3.442696 4.299686 3.861509 4.927349 3.338803 6 7 8 9 10 6 H 0.000000 7 H 1.771336 0.000000 8 C 3.016096 3.894205 0.000000 9 H 2.791002 4.117101 1.111247 0.000000 10 H 4.117018 4.948956 1.106151 1.771334 0.000000 11 C 2.179891 2.178317 2.591067 3.008861 3.517217 12 H 2.400563 2.587802 3.339040 3.485213 4.244429 13 H 3.061251 2.388536 3.321407 3.957261 4.105421 14 C 3.008642 3.517250 1.540403 2.179886 2.178313 15 H 3.957219 4.105731 2.164528 3.061194 2.388409 16 H 3.484666 4.244242 2.169435 2.400404 2.587942 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178585 2.167694 0.000000 15 H 2.167687 2.876680 2.253194 1.107665 0.000000 16 H 2.178583 2.286806 2.876892 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): 4.6174158 4.6014098 2.5921709 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 146.5307873328 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_irc_pm6.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175970420264E-02 A.U. after 10 cycles NFock= 9 Conv=0.68D-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=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-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=8.27D-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 -0.000011391 -0.000093015 0.000175400 2 1 0.000055292 0.000036246 0.000072190 3 6 -0.000010757 0.000093008 0.000175401 4 1 0.000055030 -0.000036611 0.000072157 5 6 -0.000015762 0.000211239 -0.000189784 6 1 0.000016117 0.000075141 -0.000233832 7 1 0.000001069 -0.000219744 -0.000015033 8 6 -0.000017213 -0.000211101 -0.000189854 9 1 0.000015643 -0.000075170 -0.000233857 10 1 0.000002516 0.000219732 -0.000014965 11 6 -0.000001308 0.000068635 0.000115591 12 1 -0.000052095 -0.000013250 -0.000005075 13 1 0.000008262 -0.000016766 0.000080583 14 6 -0.000001805 -0.000068601 0.000115602 15 1 0.000008362 0.000016683 0.000080528 16 1 -0.000051960 0.000013574 -0.000005053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233857 RMS 0.000105462 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228269534 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73289 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. 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 -0.11462 -5.73289 2 -0.11452 -5.47154 3 -0.11432 -5.21021 4 -0.11401 -4.94889 5 -0.11358 -4.68758 6 -0.11300 -4.42631 7 -0.11226 -4.16568 8 -0.11120 -3.91533 9 -0.10886 -3.65742 10 -0.10461 -3.39648 11 -0.09858 -3.13526 12 -0.09109 -2.87399 13 -0.08244 -2.61270 14 -0.07290 -2.35142 15 -0.06274 -2.09014 16 -0.05222 -1.82886 17 -0.04159 -1.56760 18 -0.03114 -1.30633 19 -0.02127 -1.04508 20 -0.01249 -0.78382 21 -0.00557 -0.52255 22 -0.00131 -0.26128 23 0.00000 0.00000 24 -0.00099 0.26114 25 -0.00332 0.52230 26 -0.00628 0.78348 27 -0.00946 1.04468 28 -0.01264 1.30591 29 -0.01570 1.56717 30 -0.01858 1.82844 31 -0.02124 2.08974 32 -0.02368 2.35104 33 -0.02589 2.61234 34 -0.02788 2.87365 35 -0.02965 3.13496 36 -0.03122 3.39626 37 -0.03261 3.65757 38 -0.03382 3.91887 39 -0.03487 4.18017 40 -0.03578 4.44146 41 -0.03657 4.70275 42 -0.03724 4.96404 43 -0.03782 5.22533 44 -0.03832 5.48662 45 -0.03874 5.74791 46 -0.03910 6.00921 47 -0.03941 6.27049 48 -0.03967 6.53178 49 -0.03989 6.79305 50 -0.04008 7.05430 51 -0.04024 7.31554 52 -0.04037 7.57674 53 -0.04049 7.83790 54 -0.04060 8.09902 55 -0.04069 8.36012 56 -0.04078 8.62123 57 -0.04086 8.88239 58 -0.04094 9.14359 59 -0.04102 9.40481 60 -0.04109 9.66602 61 -0.04116 9.92717 62 -0.04123 10.18824 63 -0.04129 10.44924 64 -0.04135 10.71024 65 -0.04140 10.97127 66 -0.04144 11.23237 67 -0.04148 11.49352 -------------------------------------------------------------------------- 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 -1.260846 -0.664695 -0.256979 2 1 0 -2.072895 -1.259426 -0.659837 3 6 0 -1.256412 0.673135 -0.256783 4 1 0 -2.064498 1.273357 -0.659463 5 6 0 -0.085541 1.408744 0.326869 6 1 0 -0.172338 1.395838 1.434644 7 1 0 -0.095358 2.474812 0.031960 8 6 0 -0.094910 -1.408239 0.326496 9 1 0 -0.181733 -1.395148 1.434269 10 1 0 -0.111777 -2.474117 0.031216 11 6 0 1.250246 0.766319 -0.092407 12 1 0 2.052780 1.136638 0.571879 13 1 0 1.508200 1.121615 -1.109338 14 6 0 1.245180 -0.774579 -0.092398 15 1 0 1.501107 -1.131567 -1.109248 16 1 0 2.045067 -1.150155 0.572132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.337837 2.136326 0.000000 4 H 2.136328 2.532797 1.084168 0.000000 5 C 2.453848 3.470201 1.500903 2.215277 0.000000 6 H 2.879624 3.879355 2.135050 2.824987 1.111245 7 H 3.361302 4.281794 2.162743 2.408126 1.106150 8 C 1.500902 2.215270 2.453858 3.470209 2.816998 9 H 2.135033 2.824924 2.879651 3.879361 3.016189 10 H 2.162735 2.408114 3.361299 4.281790 3.894189 11 C 2.894903 3.933050 2.513770 3.400907 1.540399 12 H 3.861596 4.927417 3.442713 4.299637 2.169444 13 H 3.403680 4.323847 2.927639 3.604108 2.164520 14 C 2.513827 3.400983 2.894972 3.933138 2.591042 15 H 2.927920 3.604415 3.404051 4.324293 3.321606 16 H 3.442696 4.299686 3.861509 4.927349 3.338803 6 7 8 9 10 6 H 0.000000 7 H 1.771336 0.000000 8 C 3.016096 3.894205 0.000000 9 H 2.791002 4.117101 1.111247 0.000000 10 H 4.117018 4.948956 1.106151 1.771334 0.000000 11 C 2.179891 2.178317 2.591067 3.008861 3.517217 12 H 2.400563 2.587802 3.339040 3.485213 4.244429 13 H 3.061251 2.388536 3.321407 3.957261 4.105421 14 C 3.008642 3.517250 1.540403 2.179886 2.178313 15 H 3.957219 4.105731 2.164528 3.061194 2.388409 16 H 3.484666 4.244242 2.169435 2.400404 2.587942 11 12 13 14 15 11 C 0.000000 12 H 1.105656 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178585 2.167694 0.000000 15 H 2.167687 2.876680 2.253194 1.107665 0.000000 16 H 2.178583 2.286806 2.876892 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): 4.6174158 4.6014098 2.5921709 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156307 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156311 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254887 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859087 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.871403 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871626 0.000000 0.000000 0.000000 14 C 0.000000 4.243538 0.000000 0.000000 15 H 0.000000 0.000000 0.871631 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.156307 2 H 0.134607 3 C -0.156311 4 H 0.134608 5 C -0.254887 6 H 0.140913 7 H 0.128597 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128374 14 C -0.243538 15 H 0.128369 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021699 3 C -0.021703 5 C 0.014623 8 C 0.014621 11 C 0.007082 14 C 0.007077 APT charges: 1 1 C -0.156307 2 H 0.134607 3 C -0.156311 4 H 0.134608 5 C -0.254887 6 H 0.140913 7 H 0.128597 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.122245 13 H 0.128374 14 C -0.243538 15 H 0.128369 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021699 3 C -0.021703 5 C 0.014623 8 C 0.014621 11 C 0.007082 14 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0016 Z= 0.2494 Tot= 0.5167 N-N= 1.465307873328D+02 E-N=-2.511306695424D+02 KE=-2.116452918432D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.052 41.015 2.546 -0.006 21.043 This type of calculation cannot be archived. A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 6 minutes 19.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 21:08:23 2017.