Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4360. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+die ne_IRC.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25759 0.70997 -0.28495 C 0.37431 1.41126 0.50992 C 1.26299 -0.70113 -0.2851 C 0.38496 -1.40928 0.50934 H 0.06045 1.04004 1.48059 H 0.25676 2.4813 0.40132 H 0.2752 -2.48006 0.40016 H 0.0678 -1.04068 1.47986 H 1.85137 -1.21607 -1.04408 H 1.84178 1.22958 -1.04396 C -1.45434 -0.69563 -0.25372 H -1.2891 -1.24772 -1.17104 C -1.45868 0.68608 -0.25421 H -1.29693 1.23843 -1.17204 H -1.97981 -1.2532 0.51141 H -1.98841 1.24078 0.51013 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 1.257585 0.709966 -0.284949 2 6 0 0.374308 1.411255 0.509920 3 6 0 1.262985 -0.701133 -0.285102 4 6 0 0.384962 -1.409276 0.509336 5 1 0 0.060447 1.040040 1.480589 6 1 0 0.256755 2.481296 0.401319 7 1 0 0.275196 -2.480056 0.400158 8 1 0 0.067796 -1.040682 1.479858 9 1 0 1.851369 -1.216074 -1.044076 10 1 0 1.841779 1.229575 -1.043961 11 6 0 -1.454343 -0.695626 -0.253722 12 1 0 -1.289098 -1.247718 -1.171039 13 6 0 -1.458681 0.686082 -0.254207 14 1 0 -1.296932 1.238433 -1.172037 15 1 0 -1.979805 -1.253197 0.511405 16 1 0 -1.988405 1.240778 0.510132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379783 0.000000 3 C 1.411109 2.425694 0.000000 4 C 2.425602 2.820551 1.379682 0.000000 5 H 2.158521 1.085591 2.755984 2.654768 0.000000 6 H 2.147146 1.081943 3.407569 3.894182 1.811237 7 H 3.407448 3.894120 2.147062 1.081914 3.688431 8 H 2.755886 2.654567 2.158438 1.085527 2.080735 9 H 2.153714 3.391087 1.089680 2.144939 3.830324 10 H 1.089668 2.145000 2.153718 3.390956 3.095548 11 C 3.054704 2.892414 2.717515 2.115324 2.883567 12 H 3.332158 3.558466 2.756223 2.377444 3.753164 13 C 2.716545 2.114146 3.054961 2.893535 2.332928 14 H 2.755315 2.377370 3.331928 3.558953 2.986346 15 H 3.868964 3.555440 3.384507 2.369913 3.218832 16 H 3.383839 2.368855 3.869748 3.557479 2.275934 6 7 8 9 10 6 H 0.000000 7 H 4.961386 0.000000 8 H 3.688263 1.811233 0.000000 9 H 4.278143 2.483502 3.095503 0.000000 10 H 2.483534 4.277970 3.830241 2.445668 0.000000 11 C 3.667393 2.569641 2.332653 3.438496 3.898115 12 H 4.332149 2.536599 2.985177 3.143192 3.994436 13 C 2.568118 3.668645 2.884238 3.898528 3.436878 14 H 2.536553 4.332499 3.753584 3.994093 3.141335 15 H 4.354395 2.569550 2.275024 4.135069 4.815374 16 H 2.567386 4.356672 3.220775 4.816176 4.133478 11 12 13 14 15 11 C 0.000000 12 H 1.083320 0.000000 13 C 1.381715 2.146840 0.000000 14 H 2.146780 2.486164 1.083359 0.000000 15 H 1.082781 1.818715 2.149078 3.083588 0.000000 16 H 2.149036 3.083501 1.082825 1.818745 2.493990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992924 3.8660051 2.4555099 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 144.0461806252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860243089 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-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=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-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 -0.95269 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 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 4.153992 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268325 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153811 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268561 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865351 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865331 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850780 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862505 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862493 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280394 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856138 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.280251 0.000000 0.000000 0.000000 14 H 0.000000 0.856159 0.000000 0.000000 15 H 0.000000 0.000000 0.862562 0.000000 16 H 0.000000 0.000000 0.000000 0.862542 Mulliken charges: 1 1 C -0.153992 2 C -0.268325 3 C -0.153811 4 C -0.268561 5 H 0.149195 6 H 0.134649 7 H 0.134669 8 H 0.149220 9 H 0.137495 10 H 0.137507 11 C -0.280394 12 H 0.143862 13 C -0.280251 14 H 0.143841 15 H 0.137438 16 H 0.137458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016485 2 C 0.015518 3 C -0.016315 4 C 0.015328 11 C 0.000905 13 C 0.001048 APT charges: 1 1 C -0.153992 2 C -0.268325 3 C -0.153811 4 C -0.268561 5 H 0.149195 6 H 0.134649 7 H 0.134669 8 H 0.149220 9 H 0.137495 10 H 0.137507 11 C -0.280394 12 H 0.143862 13 C -0.280251 14 H 0.143841 15 H 0.137438 16 H 0.137458 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016485 2 C 0.015518 3 C -0.016315 4 C 0.015328 11 C 0.000905 13 C 0.001048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5318 Y= -0.0007 Z= 0.1476 Tot= 0.5519 N-N= 1.440461806252D+02 E-N=-2.461423198882D+02 KE=-2.102708914828D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.482 -0.021 60.148 -7.643 -0.032 24.968 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017557 0.000000793 -0.000000559 2 6 -0.000006222 0.000014131 0.000012137 3 6 0.000016983 0.000030968 -0.000048915 4 6 -0.000033989 -0.000025015 0.000044945 5 1 -0.000006084 -0.000003283 -0.000014587 6 1 0.000004875 -0.000002940 -0.000001685 7 1 -0.000009676 0.000001672 -0.000001635 8 1 -0.000005280 0.000000605 0.000013895 9 1 -0.000004467 0.000001176 -0.000005256 10 1 0.000001895 -0.000000050 0.000000378 11 6 0.000000138 -0.000057143 -0.000021025 12 1 0.000012768 -0.000004028 0.000001394 13 6 -0.000017247 0.000041259 0.000003277 14 1 0.000008889 0.000003200 0.000006134 15 1 0.000010599 0.000002105 0.000007112 16 1 0.000009261 -0.000003450 0.000004390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057143 RMS 0.000017745 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 1.232652 0.704037 -0.282945 2 6 0 0.330446 1.406240 0.509636 3 6 0 1.238003 -0.695375 -0.283094 4 6 0 0.341085 -1.404566 0.509072 5 1 0 0.047154 1.043897 1.493819 6 1 0 0.225005 2.478007 0.402131 7 1 0 0.243376 -2.476970 0.400950 8 1 0 0.054560 -1.044625 1.493123 9 1 0 1.830019 -1.218799 -1.033143 10 1 0 1.820434 1.232154 -1.033014 11 6 0 -1.464741 -0.702963 -0.242988 12 1 0 -1.325746 -1.245176 -1.171049 13 6 0 -1.469112 0.693346 -0.243453 14 1 0 -1.333528 1.235646 -1.172021 15 1 0 -2.016618 -1.250661 0.511310 16 1 0 -2.025246 1.237966 0.510019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391133 0.000000 3 C 1.399423 2.422575 0.000000 4 C 2.422475 2.810826 1.391021 0.000000 5 H 2.162823 1.086353 2.756920 2.655389 0.000000 6 H 2.152127 1.082293 3.400890 3.885779 1.811101 7 H 3.400762 3.885706 2.152040 1.082260 3.691797 8 H 2.756835 2.655202 2.162744 1.086283 2.088535 9 H 2.148707 3.394071 1.089508 2.151711 3.831962 10 H 1.089495 2.151777 2.148715 3.393934 3.092709 11 C 3.042560 2.870170 2.703052 2.078184 2.890302 12 H 3.336699 3.549322 2.768313 2.372033 3.771768 13 C 2.702074 2.076962 3.042793 2.871296 2.332395 14 H 2.767372 2.371895 3.336436 3.549806 3.008282 15 H 3.874202 3.545115 3.395877 2.362722 3.238746 16 H 3.395257 2.361694 3.875001 3.547182 2.302253 6 7 8 9 10 6 H 0.000000 7 H 4.955011 0.000000 8 H 3.691646 1.811106 0.000000 9 H 4.278137 2.481341 3.092671 0.000000 10 H 2.481368 4.277962 3.831893 2.450971 0.000000 11 C 3.659233 2.545470 2.332185 3.427225 3.893737 12 H 4.329182 2.539812 3.007204 3.158887 4.006828 13 C 2.543978 3.660433 2.890989 3.894120 3.425615 14 H 2.539772 4.329478 3.772190 4.006447 3.157026 15 H 4.351983 2.573633 2.301344 4.145234 4.824135 16 H 2.571569 4.354227 3.240726 4.824946 4.143699 11 12 13 14 15 11 C 0.000000 12 H 1.083795 0.000000 13 C 1.396316 2.153800 0.000000 14 H 2.153723 2.480834 1.083841 0.000000 15 H 1.083285 1.818699 2.156060 3.079275 0.000000 16 H 2.156013 3.079170 1.083336 1.818719 2.488643 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150995 3.9044618 2.4735272 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 144.1636505451 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.050554 -0.000175 0.008195 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111550461225 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=5.61D-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=2.29D-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 0.002175760 -0.005686212 -0.002611758 2 6 -0.015814925 -0.003710839 -0.003211864 3 6 0.002129585 0.005734828 -0.002656628 4 6 -0.015854825 0.003590029 -0.003162876 5 1 0.001140717 0.000424681 0.000462379 6 1 -0.000249661 -0.000207731 -0.000174464 7 1 -0.000269039 0.000205658 -0.000175838 8 1 0.001147097 -0.000419231 0.000493213 9 1 0.000437368 -0.000178558 0.000562815 10 1 0.000443785 0.000182856 0.000569259 11 6 0.014023322 -0.008167508 0.005628872 12 1 -0.000847777 0.000314544 -0.000222283 13 6 0.013961813 0.008246709 0.005669169 14 1 -0.000846519 -0.000320327 -0.000215819 15 1 -0.000787442 0.000322134 -0.000474724 16 1 -0.000789259 -0.000331034 -0.000479453 ------------------------------------------------------------------- Cartesian Forces: Max 0.015854825 RMS 0.005073238 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 = 0.000020174 at pt 45 Maximum DWI gradient std dev = 0.028262973 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.26127 # 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 1.234974 0.697882 -0.285745 2 6 0 0.313172 1.402176 0.505833 3 6 0 1.240246 -0.689184 -0.285925 4 6 0 0.323771 -1.400612 0.505321 5 1 0 0.061809 1.048968 1.502322 6 1 0 0.222193 2.475765 0.399984 7 1 0 0.240348 -2.474711 0.398773 8 1 0 0.069374 -1.049657 1.501799 9 1 0 1.836336 -1.221556 -1.025874 10 1 0 1.826858 1.234973 -1.025648 11 6 0 -1.449278 -0.711611 -0.236750 12 1 0 -1.337070 -1.241937 -1.175504 13 6 0 -1.453723 0.702075 -0.237176 14 1 0 -1.344839 1.232341 -1.176410 15 1 0 -2.028397 -1.247382 0.505973 16 1 0 -2.037072 1.234553 0.504674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404402 0.000000 3 C 1.387076 2.420771 0.000000 4 C 2.420694 2.802809 1.404325 0.000000 5 H 2.167202 1.086706 2.758208 2.657645 0.000000 6 H 2.157967 1.082624 3.394673 3.879139 1.810144 7 H 3.394584 3.879049 2.157943 1.082590 3.696757 8 H 2.758230 2.657606 2.167219 1.086672 2.098639 9 H 2.143284 3.398547 1.089159 2.159739 3.833536 10 H 1.089150 2.159777 2.143288 3.398448 3.088790 11 C 3.032208 2.850571 2.690067 2.041836 2.899551 12 H 3.342152 3.541401 2.781986 2.368279 3.791551 13 C 2.689139 2.040618 3.032400 2.851681 2.333029 14 H 2.781073 2.368076 3.341839 3.541882 3.031153 15 H 3.880782 3.535973 3.409211 2.357154 3.261119 16 H 3.408676 2.356214 3.881575 3.538033 2.331319 6 7 8 9 10 6 H 0.000000 7 H 4.950510 0.000000 8 H 3.696749 1.810160 0.000000 9 H 4.278868 2.479354 3.088824 0.000000 10 H 2.479303 4.278755 3.833571 2.456547 0.000000 11 C 3.654944 2.523341 2.333052 3.417312 3.891609 12 H 4.328369 2.546828 3.030347 3.176997 4.020943 13 C 2.522032 3.655992 2.900417 3.891900 3.415828 14 H 2.546903 4.328540 3.792139 4.020466 3.175280 15 H 4.351806 2.581673 2.330538 4.157329 4.834351 16 H 2.579893 4.353907 3.263279 4.835115 4.155941 11 12 13 14 15 11 C 0.000000 12 H 1.084017 0.000000 13 C 1.413694 2.161770 0.000000 14 H 2.161671 2.474290 1.084066 0.000000 15 H 1.083544 1.818056 2.164002 3.073547 0.000000 16 H 2.163971 3.073435 1.083591 1.818031 2.481951 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260186 3.9382101 2.4885655 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 144.2397976773 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000200 -0.000002 0.000168 Rot= 1.000000 -0.000001 0.000053 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107293482820 A.U. after 12 cycles NFock= 11 Conv=0.72D-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=1.08D-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=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.64D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004085608 -0.010431077 -0.005167009 2 6 -0.032890156 -0.007965740 -0.007445387 3 6 0.003979039 0.010471036 -0.005176726 4 6 -0.032939117 0.007749674 -0.007394259 5 1 0.002344348 0.000877110 0.001115652 6 1 -0.000484066 -0.000407509 -0.000358134 7 1 -0.000499557 0.000406731 -0.000361710 8 1 0.002360455 -0.000863236 0.001122587 9 1 0.001039344 -0.000449280 0.001250827 10 1 0.001044183 0.000457009 0.001256658 11 6 0.029551749 -0.016178101 0.012057683 12 1 -0.001762508 0.000630239 -0.000544706 13 6 0.029441164 0.016361933 0.012099646 14 1 -0.001754204 -0.000640275 -0.000538927 15 1 -0.001757052 0.000637086 -0.000957080 16 1 -0.001759229 -0.000655599 -0.000959116 ------------------------------------------------------------------- Cartesian Forces: Max 0.032939117 RMS 0.010512371 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 = 0.000013472 at pt 17 Maximum DWI gradient std dev = 0.010512328 at pt 13 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52252 # 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 1.237100 0.692537 -0.288472 2 6 0 0.295808 1.398024 0.501796 3 6 0 1.242319 -0.683818 -0.288655 4 6 0 0.306381 -1.396574 0.501308 5 1 0 0.076258 1.054330 1.509833 6 1 0 0.219200 2.473420 0.397764 7 1 0 0.237269 -2.472369 0.396532 8 1 0 0.083913 -1.054928 1.509355 9 1 0 1.843257 -1.224596 -1.017863 10 1 0 1.833800 1.238065 -1.017608 11 6 0 -1.433647 -0.720085 -0.230332 12 1 0 -1.347962 -1.238126 -1.179323 13 6 0 -1.438150 0.710646 -0.230738 14 1 0 -1.355676 1.228468 -1.180195 15 1 0 -2.039777 -1.243560 0.500334 16 1 0 -2.048466 1.230616 0.499024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417133 0.000000 3 C 1.376365 2.419662 0.000000 4 C 2.419582 2.794618 1.417054 0.000000 5 H 2.170795 1.087412 2.759605 2.660265 0.000000 6 H 2.163004 1.083129 3.389115 3.872361 1.808576 7 H 3.389030 3.872266 2.162989 1.083092 3.701752 8 H 2.759648 2.660272 2.170822 1.087370 2.109272 9 H 2.138887 3.403248 1.088720 2.167821 3.834715 10 H 1.088711 2.167856 2.138892 3.403152 3.083938 11 C 3.021882 2.830797 2.676848 2.005152 2.908012 12 H 3.347180 3.532340 2.794656 2.363573 3.809896 13 C 2.675935 2.003922 3.022053 2.831901 2.332624 14 H 2.793721 2.363311 3.346828 3.532808 3.052377 15 H 3.886980 3.526035 3.421692 2.351143 3.282832 16 H 3.421202 2.350245 3.887771 3.528093 2.359505 6 7 8 9 10 6 H 0.000000 7 H 4.945822 0.000000 8 H 3.701781 1.808599 0.000000 9 H 4.279823 2.477227 3.083976 0.000000 10 H 2.477159 4.279723 3.834771 2.462679 0.000000 11 C 3.650327 2.501084 2.332728 3.407762 3.889778 12 H 4.326520 2.553357 3.051690 3.195330 4.035007 13 C 2.499839 3.651313 2.908927 3.890034 3.406317 14 H 2.553448 4.326630 3.810511 4.034482 3.193632 15 H 4.350798 2.589534 2.358764 4.169322 4.844297 16 H 2.587880 4.352837 3.285046 4.845051 4.167999 11 12 13 14 15 11 C 0.000000 12 H 1.084570 0.000000 13 C 1.430739 2.169254 0.000000 14 H 2.169142 2.466606 1.084624 0.000000 15 H 1.084109 1.816559 2.171484 3.066446 0.000000 16 H 2.171450 3.066307 1.084161 1.816518 2.474192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372537 3.9730577 2.5034602 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 144.3261939610 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000156 -0.000001 0.000165 Rot= 1.000000 -0.000001 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100372549950 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.32D-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=5.14D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.80D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005032767 -0.012385657 -0.006883040 2 6 -0.046239487 -0.011577626 -0.011371291 3 6 0.004911903 0.012431886 -0.006887957 4 6 -0.046314192 0.011274133 -0.011315480 5 1 0.003161816 0.001245029 0.001415660 6 1 -0.000724347 -0.000573390 -0.000529837 7 1 -0.000742154 0.000572000 -0.000534237 8 1 0.003182053 -0.001224613 0.001424725 9 1 0.001584248 -0.000709549 0.001894915 10 1 0.001587131 0.000721007 0.001900067 11 6 0.042040508 -0.021812315 0.017419817 12 1 -0.002322351 0.000957030 -0.000668589 13 6 0.041889312 0.022076394 0.017469650 14 1 -0.002308459 -0.000969927 -0.000661363 15 1 -0.002368792 0.000966158 -0.001335013 16 1 -0.002369959 -0.000990558 -0.001338027 ------------------------------------------------------------------- Cartesian Forces: Max 0.046314192 RMS 0.014734213 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 = 0.000021081 at pt 28 Maximum DWI gradient std dev = 0.006500018 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78377 # 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 1.238864 0.688198 -0.290998 2 6 0 0.278353 1.393594 0.497308 3 6 0 1.244042 -0.679463 -0.291182 4 6 0 0.288896 -1.392259 0.496839 5 1 0 0.089972 1.059795 1.516082 6 1 0 0.215716 2.470853 0.395271 7 1 0 0.233709 -2.469809 0.394020 8 1 0 0.097715 -1.060305 1.515644 9 1 0 1.850637 -1.227968 -1.009091 10 1 0 1.841188 1.241490 -1.008816 11 6 0 -1.417663 -0.728105 -0.223662 12 1 0 -1.357908 -1.233782 -1.182286 13 6 0 -1.422223 0.718766 -0.224050 14 1 0 -1.365558 1.224069 -1.183126 15 1 0 -2.050208 -1.239197 0.494616 16 1 0 -2.058900 1.226147 0.493292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428842 0.000000 3 C 1.367670 2.419056 0.000000 4 C 2.418972 2.785872 1.428761 0.000000 5 H 2.173379 1.088490 2.760996 2.662892 0.000000 6 H 2.166946 1.083892 3.384251 3.865139 1.806408 7 H 3.384168 3.865041 2.166937 1.083851 3.706453 8 H 2.761057 2.662941 2.173413 1.088443 2.120114 9 H 2.135794 3.407917 1.088214 2.175742 3.835402 10 H 1.088205 2.175775 2.135800 3.407820 3.078130 11 C 3.011243 2.810316 2.663006 1.967885 2.914835 12 H 3.351362 3.521575 2.805616 2.357232 3.825970 13 C 2.662105 1.966650 3.011399 2.811412 2.330471 14 H 2.804651 2.356913 3.350971 3.522027 3.071038 15 H 3.892305 3.514797 3.432618 2.344108 3.302897 16 H 3.432164 2.343248 3.893093 3.516847 2.385670 6 7 8 9 10 6 H 0.000000 7 H 4.940695 0.000000 8 H 3.706512 1.806443 0.000000 9 H 4.280943 2.474944 3.078171 0.000000 10 H 2.474864 4.280850 3.835473 2.469476 0.000000 11 C 3.644768 2.478325 2.330647 3.398316 3.887915 12 H 4.323112 2.558466 3.070466 3.213222 4.048615 13 C 2.477138 3.645701 2.915792 3.888146 3.396903 14 H 2.558561 4.323168 3.826603 4.048047 3.211527 15 H 4.348419 2.596305 2.384969 4.180653 4.853564 16 H 2.594760 4.350403 3.305156 4.854310 4.179384 11 12 13 14 15 11 C 0.000000 12 H 1.085467 0.000000 13 C 1.446878 2.175959 0.000000 14 H 2.175837 2.457864 1.085527 0.000000 15 H 1.085013 1.814196 2.178180 3.057981 0.000000 16 H 2.178144 3.057811 1.085068 1.814141 2.465360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499208 4.0103288 2.5188207 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 144.4338592293 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000110 -0.000001 0.000167 Rot= 1.000000 -0.000001 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915980019130E-01 A.U. after 13 cycles NFock= 12 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=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.68D-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=6.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.88D-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 0.004854488 -0.011820059 -0.007527812 2 6 -0.054758969 -0.014423063 -0.014790258 3 6 0.004739732 0.011865816 -0.007530915 4 6 -0.054864019 0.014067919 -0.014732316 5 1 0.003492052 0.001468743 0.001364336 6 1 -0.000994497 -0.000722412 -0.000698639 7 1 -0.001014212 0.000719521 -0.000703317 8 1 0.003515320 -0.001446075 0.001373856 9 1 0.001975293 -0.000920483 0.002425938 10 1 0.001976154 0.000934458 0.002430459 11 6 0.050605448 -0.024314602 0.021304380 12 1 -0.002458957 0.001245549 -0.000580946 13 6 0.050427162 0.024629955 0.021357375 14 1 -0.002440916 -0.001258507 -0.000572874 15 1 -0.002527411 0.001257659 -0.001557909 16 1 -0.002526668 -0.001284419 -0.001561357 ------------------------------------------------------------------- Cartesian Forces: Max 0.054864019 RMS 0.017438281 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 = 0.000018821 at pt 45 Maximum DWI gradient std dev = 0.004529249 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04502 # 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 1.240237 0.684785 -0.293300 2 6 0 0.260861 1.388880 0.492346 3 6 0 1.245381 -0.676037 -0.293485 4 6 0 0.271367 -1.387657 0.491895 5 1 0 0.102643 1.065245 1.520953 6 1 0 0.211599 2.468043 0.392441 7 1 0 0.229518 -2.467012 0.391172 8 1 0 0.110474 -1.065672 1.520550 9 1 0 1.858340 -1.231639 -0.999571 10 1 0 1.848891 1.245215 -0.999281 11 6 0 -1.401347 -0.735597 -0.216744 12 1 0 -1.366627 -1.228957 -1.184299 13 6 0 -1.405964 0.726360 -0.217116 14 1 0 -1.374207 1.219199 -1.185108 15 1 0 -2.059373 -1.234346 0.488969 16 1 0 -2.068060 1.221198 0.487633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439502 0.000000 3 C 1.360831 2.418820 0.000000 4 C 2.418730 2.776557 1.439419 0.000000 5 H 2.174944 1.089864 2.762263 2.665362 0.000000 6 H 2.169872 1.084897 3.380005 3.857445 1.803678 7 H 3.379923 3.857347 2.169868 1.084852 3.710706 8 H 2.762339 2.665454 2.174984 1.089813 2.130931 9 H 2.133905 3.412459 1.087644 2.183414 3.835516 10 H 1.087635 2.183444 2.133912 3.412360 3.071376 11 C 3.000219 2.789112 2.648510 1.930110 2.919693 12 H 3.354404 3.508978 2.814580 2.349008 3.839336 13 C 2.647624 1.928879 3.000363 2.790198 2.326289 14 H 2.813581 2.348636 3.353975 3.509409 3.086674 15 H 3.896464 3.502115 3.441706 2.335779 3.320756 16 H 3.441283 2.334955 3.897247 3.504150 2.409155 6 7 8 9 10 6 H 0.000000 7 H 4.935088 0.000000 8 H 3.710794 1.803724 0.000000 9 H 4.282184 2.472525 3.071415 0.000000 10 H 2.472432 4.282098 3.835602 2.476872 0.000000 11 C 3.638132 2.455011 2.326530 3.388870 3.885875 12 H 4.317952 2.561751 3.086211 3.230255 4.061442 13 C 2.453880 3.639016 2.920692 3.886088 3.387488 14 H 2.561845 4.317956 3.839987 4.060836 3.228555 15 H 4.344458 2.601547 2.408494 4.190971 4.861855 16 H 2.600102 4.346385 3.323056 4.862592 4.189749 11 12 13 14 15 11 C 0.000000 12 H 1.086633 0.000000 13 C 1.461964 2.181801 0.000000 14 H 2.181672 2.448168 1.086696 0.000000 15 H 1.086176 1.811008 2.184002 3.048257 0.000000 16 H 2.183964 3.048052 1.086235 1.810939 2.455559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643778 4.0503310 2.5348035 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 144.5664818153 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000063 0.000000 0.000171 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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817207655954E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.89D-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 0.003959893 -0.010006727 -0.007432091 2 6 -0.059453176 -0.016528007 -0.017630885 3 6 0.003860114 0.010046687 -0.007434184 4 6 -0.059589421 0.016149517 -0.017575338 5 1 0.003452249 0.001567529 0.001100706 6 1 -0.001274122 -0.000847571 -0.000860783 7 1 -0.001295077 0.000843014 -0.000865413 8 1 0.003477062 -0.001545292 0.001109930 9 1 0.002220092 -0.001077656 0.002843284 10 1 0.002219257 0.001093083 0.002847120 11 6 0.055942044 -0.024549368 0.023927200 12 1 -0.002286532 0.001471749 -0.000369543 13 6 0.055746865 0.024892405 0.023978990 14 1 -0.002265958 -0.001482877 -0.000361290 15 1 -0.002358049 0.001485417 -0.001637192 16 1 -0.002355242 -0.001511905 -0.001640511 ------------------------------------------------------------------- Cartesian Forces: Max 0.059589421 RMS 0.018979359 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013999 at pt 45 Maximum DWI gradient std dev = 0.003303317 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30627 # 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 1.241216 0.682161 -0.295380 2 6 0 0.243384 1.383911 0.486920 3 6 0 1.246333 -0.673403 -0.295566 4 6 0 0.253847 -1.382798 0.486484 5 1 0 0.114058 1.070587 1.524420 6 1 0 0.206765 2.464998 0.389224 7 1 0 0.224611 -2.463986 0.387941 8 1 0 0.121973 -1.070941 1.524049 9 1 0 1.866259 -1.235567 -0.989306 10 1 0 1.856804 1.249198 -0.989005 11 6 0 -1.384747 -0.742531 -0.209593 12 1 0 -1.373929 -1.223714 -1.185346 13 6 0 -1.389422 0.733395 -0.209951 14 1 0 -1.381437 1.213921 -1.186127 15 1 0 -2.067073 -1.229078 0.483539 16 1 0 -2.075749 1.215841 0.482192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449177 0.000000 3 C 1.355573 2.418828 0.000000 4 C 2.418732 2.766728 1.449094 0.000000 5 H 2.175554 1.091469 2.763313 2.667574 0.000000 6 H 2.171930 1.086110 3.376270 3.849313 1.800457 7 H 3.376189 3.849215 2.171931 1.086063 3.714433 8 H 2.763403 2.667709 2.175596 1.091415 2.141543 9 H 2.133048 3.416816 1.087020 2.190778 3.835020 10 H 1.087012 2.190805 2.133055 3.416715 3.063719 11 C 2.988777 2.767254 2.633392 1.891945 2.922433 12 H 3.356096 3.494550 2.821405 2.338799 3.849774 13 C 2.632523 1.890729 2.988915 2.768325 2.319955 14 H 2.820373 2.338381 3.355632 3.494958 3.099051 15 H 3.899272 3.487970 3.448832 2.326007 3.336050 16 H 3.448433 2.325220 3.900049 3.489980 2.429525 6 7 8 9 10 6 H 0.000000 7 H 4.929016 0.000000 8 H 3.714550 1.800514 0.000000 9 H 4.283509 2.469986 3.063754 0.000000 10 H 2.469881 4.283429 3.835117 2.484783 0.000000 11 C 3.630391 2.431149 2.320253 3.379360 3.883571 12 H 4.310970 2.562975 3.098692 3.246135 4.073264 13 C 2.430077 3.631228 2.923473 3.883769 3.378011 14 H 2.563067 4.310926 3.850441 4.072623 3.244427 15 H 4.338829 2.604986 2.428908 4.200050 4.868988 16 H 2.603634 4.340699 3.338386 4.869717 4.198870 11 12 13 14 15 11 C 0.000000 12 H 1.088002 0.000000 13 C 1.475933 2.186758 0.000000 14 H 2.186627 2.437647 1.088067 0.000000 15 H 1.087533 1.807112 2.188935 3.037454 0.000000 16 H 2.188898 3.037213 1.087595 1.807032 2.444935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808043 4.0931625 2.5514749 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 144.7257871374 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712768563351E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002747170 -0.007910443 -0.006936969 2 6 -0.061390445 -0.017910451 -0.019840466 3 6 0.002663603 0.007942108 -0.006938308 4 6 -0.061557017 0.017528962 -0.019791348 5 1 0.003176901 0.001576773 0.000743472 6 1 -0.001537490 -0.000940187 -0.001009830 7 1 -0.001559090 0.000934080 -0.001014231 8 1 0.003201885 -0.001556547 0.000751802 9 1 0.002348776 -0.001184612 0.003164065 10 1 0.002346656 0.001200646 0.003167192 11 6 0.058797128 -0.023437191 0.025541810 12 1 -0.001930446 0.001631894 -0.000112200 13 6 0.058590747 0.023789846 0.025588617 14 1 -0.001908852 -0.001640268 -0.000104314 15 1 -0.001997054 0.001643439 -0.001603233 16 1 -0.001992473 -0.001668049 -0.001606057 ------------------------------------------------------------------- Cartesian Forces: Max 0.061557017 RMS 0.019695927 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 = 0.000010186 at pt 45 Maximum DWI gradient std dev = 0.002475408 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56751 # 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 1.241816 0.680170 -0.297250 2 6 0 0.225972 1.378733 0.481056 3 6 0 1.246911 -0.671404 -0.297436 4 6 0 0.236384 -1.377727 0.480632 5 1 0 0.124098 1.075771 1.526540 6 1 0 0.201189 2.461749 0.385591 7 1 0 0.218961 -2.460760 0.384293 8 1 0 0.132096 -1.076061 1.526196 9 1 0 1.874318 -1.239713 -0.978285 10 1 0 1.864854 1.253398 -0.977974 11 6 0 -1.367920 -0.748910 -0.202233 12 1 0 -1.379727 -1.218116 -1.185478 13 6 0 -1.372654 0.739872 -0.202578 14 1 0 -1.387162 1.208299 -1.186233 15 1 0 -2.073225 -1.223471 0.478450 16 1 0 -2.081885 1.210154 0.477095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457974 0.000000 3 C 1.351584 2.418973 0.000000 4 C 2.418871 2.756480 1.457892 0.000000 5 H 2.175317 1.093253 2.764095 2.669492 0.000000 6 H 2.173293 1.087498 3.372938 3.840814 1.796843 7 H 3.372858 3.840718 2.173299 1.087448 3.717631 8 H 2.764197 2.669672 2.175361 1.093198 2.151847 9 H 2.133030 3.420962 1.086356 2.197798 3.833913 10 H 1.086348 2.197820 2.133038 3.420858 3.055221 11 C 2.976914 2.744857 2.617712 1.853512 2.923052 12 H 3.356326 3.478394 2.826082 2.326631 3.857259 13 C 2.616865 1.852324 2.977050 2.745908 2.311481 14 H 2.825020 2.326177 3.355829 3.478775 3.108152 15 H 3.900649 3.472432 3.453996 2.314756 3.348618 16 H 3.453619 2.314009 3.901416 3.474409 2.446581 6 7 8 9 10 6 H 0.000000 7 H 4.922541 0.000000 8 H 3.717776 1.796908 0.000000 9 H 4.284897 2.467343 3.055249 0.000000 10 H 2.467227 4.284823 3.834019 2.493129 0.000000 11 C 3.621598 2.406790 2.311827 3.369756 3.880959 12 H 4.302204 2.562060 3.107888 3.260707 4.083962 13 C 2.405782 3.622389 2.924132 3.881148 3.368443 14 H 2.562153 4.302113 3.857942 4.083290 3.258990 15 H 4.331562 2.606505 2.446006 4.207783 4.874887 16 H 2.605243 4.333373 3.350986 4.875605 4.206644 11 12 13 14 15 11 C 0.000000 12 H 1.089525 0.000000 13 C 1.488790 2.190858 0.000000 14 H 2.190729 2.426426 1.089592 0.000000 15 H 1.089033 1.802671 2.193015 3.025782 0.000000 16 H 2.192981 3.025503 1.089095 1.802582 2.433641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992376 4.1387796 2.5688350 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 144.9119460213 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606458123545E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 0.001463805 -0.006001080 -0.006255339 2 6 -0.061262348 -0.018589820 -0.021386986 3 6 0.001394086 0.006023814 -0.006256028 4 6 -0.061457328 0.018220465 -0.021347782 5 1 0.002768919 0.001527926 0.000369096 6 1 -0.001763566 -0.000995021 -0.001141162 7 1 -0.001785303 0.000987661 -0.001145257 8 1 0.002792919 -0.001510494 0.000376088 9 1 0.002388613 -0.001246549 0.003403257 10 1 0.002385647 0.001262537 0.003405660 11 6 0.059663286 -0.021569697 0.026313180 12 1 -0.001486559 0.001730808 0.000140377 13 6 0.059448597 0.021917600 0.026351774 14 1 -0.001465238 -0.001736237 0.000147486 15 1 -0.001545680 0.001734666 -0.001486123 16 1 -0.001539850 -0.001756577 -0.001488241 ------------------------------------------------------------------- Cartesian Forces: Max 0.061457328 RMS 0.019788651 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= -0.0038880574 Current lowest Hessian eigenvalue = 0.0003113516 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007933 at pt 45 Maximum DWI gradient std dev = 0.001967001 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.82877 # 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 1.242059 0.678666 -0.298930 2 6 0 0.208666 1.373404 0.474786 3 6 0 1.247136 -0.669894 -0.299116 4 6 0 0.219018 -1.372501 0.474372 5 1 0 0.132733 1.080787 1.527415 6 1 0 0.194872 2.458343 0.381508 7 1 0 0.212572 -2.457380 0.380197 8 1 0 0.140809 -1.081022 1.527093 9 1 0 1.882478 -1.244046 -0.966467 10 1 0 1.873003 1.257786 -0.966149 11 6 0 -1.350923 -0.754752 -0.194686 12 1 0 -1.384018 -1.212208 -1.184781 13 6 0 -1.355720 0.745812 -0.195021 14 1 0 -1.391383 1.202377 -1.185512 15 1 0 -2.077834 -1.217591 0.473798 16 1 0 -2.086474 1.204203 0.472437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466015 0.000000 3 C 1.348570 2.419177 0.000000 4 C 2.419069 2.745925 1.465936 0.000000 5 H 2.174360 1.095179 2.764596 2.671135 0.000000 6 H 2.174132 1.089029 3.369923 3.832046 1.792938 7 H 3.369843 3.831954 2.174142 1.088978 3.720364 8 H 2.764709 2.671360 2.174402 1.095124 2.161824 9 H 2.133673 3.424895 1.085664 2.204454 3.832219 10 H 1.085657 2.204469 2.133680 3.424789 3.045937 11 C 2.964644 2.722051 2.601542 1.814929 2.921655 12 H 3.355058 3.460664 2.828688 2.312619 3.861912 13 C 2.600723 1.813785 2.964780 2.723075 2.300975 14 H 2.827599 2.312141 3.354532 3.461013 3.114111 15 H 3.900588 3.455624 3.457282 2.302070 3.358460 16 H 3.456925 2.301369 3.901345 3.457558 2.460303 6 7 8 9 10 6 H 0.000000 7 H 4.915756 0.000000 8 H 3.720537 1.793009 0.000000 9 H 4.286343 2.464603 3.045953 0.000000 10 H 2.464476 4.286273 3.832333 2.501849 0.000000 11 C 3.611851 2.382005 2.301356 3.360050 3.878036 12 H 4.291748 2.559044 3.113931 3.273938 4.093513 13 C 2.381068 3.612597 2.922773 3.878220 3.358780 14 H 2.559142 4.291613 3.862610 4.092815 3.272217 15 H 4.322754 2.606108 2.459768 4.214159 4.879554 16 H 2.604933 4.324501 3.360855 4.880261 4.213058 11 12 13 14 15 11 C 0.000000 12 H 1.091169 0.000000 13 C 1.500572 2.194144 0.000000 14 H 2.194021 2.414597 1.091236 0.000000 15 H 1.090637 1.797858 2.196297 3.013432 0.000000 16 H 2.196268 3.013115 1.090699 1.797763 2.421810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196146 4.1870604 2.5868379 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 145.1241400715 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501226715155E-01 A.U. after 13 cycles NFock= 12 Conv=0.17D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-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=2.09D-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 0.000245281 -0.004434154 -0.005499556 2 6 -0.059442807 -0.018579798 -0.022244288 3 6 0.000185848 0.004448395 -0.005499666 4 6 -0.059663267 0.018234682 -0.022217909 5 1 0.002300613 0.001445493 0.000023205 6 1 -0.001936797 -0.001008883 -0.001251763 7 1 -0.001958216 0.001000697 -0.001255519 8 1 0.002322710 -0.001431108 0.000028551 9 1 0.002360157 -0.001268395 0.003569593 10 1 0.002356773 0.001283820 0.003571274 11 6 0.058808109 -0.019268639 0.026324984 12 1 -0.001022755 0.001775731 0.000358124 13 6 0.058586953 0.019599558 0.026352765 14 1 -0.001002759 -0.001778443 0.000364121 15 1 -0.001073158 0.001765056 -0.001311289 16 1 -0.001066685 -0.001784010 -0.001312627 ------------------------------------------------------------------- Cartesian Forces: Max 0.059663267 RMS 0.019354789 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 = 0.000006794 at pt 67 Maximum DWI gradient std dev = 0.001660391 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.09003 # 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 1.241967 0.677524 -0.300441 2 6 0 0.191502 1.367986 0.468143 3 6 0 1.247028 -0.668750 -0.300627 4 6 0 0.201786 -1.367181 0.467734 5 1 0 0.139996 1.085666 1.527166 6 1 0 0.187829 2.454835 0.376928 7 1 0 0.205454 -2.453901 0.375604 8 1 0 0.148145 -1.085856 1.526861 9 1 0 1.890738 -1.248552 -0.953767 10 1 0 1.881250 1.262345 -0.953445 11 6 0 -1.333807 -0.760080 -0.186971 12 1 0 -1.386859 -1.206008 -1.183358 13 6 0 -1.338669 0.751235 -0.187300 14 1 0 -1.394158 1.196171 -1.184070 15 1 0 -2.080960 -1.211481 0.469654 16 1 0 -2.089577 1.198032 0.468290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473410 0.000000 3 C 1.346284 2.419388 0.000000 4 C 2.419275 2.735187 1.473335 0.000000 5 H 2.172801 1.097218 2.764836 2.672578 0.000000 6 H 2.174597 1.090676 3.367160 3.823120 1.788843 7 H 3.367079 3.823033 2.174610 1.090625 3.722757 8 H 2.764957 2.672846 2.172839 1.097164 2.171538 9 H 2.134832 3.428630 1.084954 2.210723 3.829973 10 H 1.084948 2.210729 2.134838 3.428521 3.035887 11 C 2.951982 2.698965 2.584950 1.776304 2.918414 12 H 3.352308 3.441530 2.829350 2.296928 3.863935 13 C 2.584167 1.775222 2.952123 2.699956 2.288600 14 H 2.828241 2.296442 3.351755 3.441841 3.117152 15 H 3.899133 3.437694 3.458814 2.288051 3.365689 16 H 3.458477 2.287402 3.899877 3.439573 2.470798 6 7 8 9 10 6 H 0.000000 7 H 4.908768 0.000000 8 H 3.722958 1.788917 0.000000 9 H 4.287858 2.461763 3.035887 0.000000 10 H 2.461626 4.287791 3.830093 2.510914 0.000000 11 C 3.601256 2.356872 2.289002 3.350264 3.874826 12 H 4.279709 2.554029 3.117044 3.285904 4.101971 13 C 2.356015 3.601955 2.919567 3.875009 3.349044 14 H 2.554141 4.279529 3.864646 4.101249 3.284184 15 H 4.312526 2.603871 2.470299 4.219228 4.883046 16 H 2.602784 4.314206 3.368103 4.883741 4.218168 11 12 13 14 15 11 C 0.000000 12 H 1.092910 0.000000 13 C 1.511324 2.196646 0.000000 14 H 2.196535 2.402190 1.092976 0.000000 15 H 1.092317 1.792834 2.198827 3.000548 0.000000 16 H 2.198808 3.000193 1.092377 1.792737 2.409529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418177 4.2378578 2.6054123 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 145.3610732970 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399660971037E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.88D-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 -0.000834031 -0.003214488 -0.004722774 2 6 -0.056094892 -0.017878283 -0.022378645 3 6 -0.000886731 0.003221280 -0.004722442 4 6 -0.056336410 0.017567818 -0.022367261 5 1 0.001822071 0.001347946 -0.000267700 6 1 -0.002045599 -0.000979480 -0.001339525 7 1 -0.002066265 0.000970951 -0.001342936 8 1 0.001841575 -0.001336499 -0.000264179 9 1 0.002277861 -0.001253478 0.003665831 10 1 0.002274493 0.001267927 0.003666803 11 6 0.056336864 -0.016688582 0.025601744 12 1 -0.000586370 0.001773202 0.000524138 13 6 0.056111502 0.016991612 0.025616880 14 1 -0.000568500 -0.001773804 0.000528853 15 1 -0.000626039 0.001740690 -0.001099116 16 1 -0.000619530 -0.001756813 -0.001099670 ------------------------------------------------------------------- Cartesian Forces: Max 0.056336864 RMS 0.018427494 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 = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488724 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35130 # 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 1.241556 0.676649 -0.301802 2 6 0 0.174518 1.362549 0.461147 3 6 0 1.246600 -0.667873 -0.301988 4 6 0 0.184723 -1.361835 0.460739 5 1 0 0.145968 1.090494 1.525914 6 1 0 0.180059 2.451289 0.371769 7 1 0 0.197609 -2.450387 0.370433 8 1 0 0.154185 -1.090646 1.525620 9 1 0 1.899147 -1.253233 -0.940030 10 1 0 1.889647 1.267079 -0.939705 11 6 0 -1.316616 -0.764907 -0.179102 12 1 0 -1.388346 -1.199494 -1.181316 13 6 0 -1.321550 0.756151 -0.179429 14 1 0 -1.395583 1.189657 -1.182012 15 1 0 -2.082694 -1.205158 0.466075 16 1 0 -2.091288 1.191652 0.464709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480243 0.000000 3 C 1.344531 2.419576 0.000000 4 C 2.419458 2.724403 1.480175 0.000000 5 H 2.170744 1.099345 2.764864 2.673951 0.000000 6 H 2.174816 1.092417 3.364615 3.814165 1.784651 7 H 3.364532 3.814085 2.174831 1.092368 3.725002 8 H 2.764992 2.674263 2.170774 1.099294 2.181155 9 H 2.136400 3.432194 1.084233 2.216573 3.827214 10 H 1.084227 2.216566 2.136406 3.432083 3.025041 11 C 2.938942 2.675718 2.567994 1.737740 2.913545 12 H 3.348110 3.421154 2.828212 2.279747 3.863581 13 C 2.567256 1.736742 2.939092 2.676666 2.274553 14 H 2.827091 2.279272 3.347535 3.421419 3.117543 15 H 3.896340 3.418793 3.458727 2.272830 3.370491 16 H 3.458413 2.272245 3.897070 3.420605 2.478247 6 7 8 9 10 6 H 0.000000 7 H 4.901708 0.000000 8 H 3.725231 1.784724 0.000000 9 H 4.289471 2.458804 3.025022 0.000000 10 H 2.458660 4.289406 3.827339 2.520330 0.000000 11 C 3.589904 2.331461 2.274959 3.340449 3.871382 12 H 4.266168 2.547138 3.117492 3.296774 4.109452 13 C 2.330695 3.590554 2.914729 3.871566 3.339289 14 H 2.547273 4.265942 3.864302 4.108711 3.295063 15 H 4.300994 2.599908 2.477776 4.223091 4.885454 16 H 2.598912 4.302602 3.372916 4.886136 4.222075 11 12 13 14 15 11 C 0.000000 12 H 1.094734 0.000000 13 C 1.521066 2.198360 0.000000 14 H 2.198268 2.389161 1.094797 0.000000 15 H 1.094052 1.787749 2.200625 2.987214 0.000000 16 H 2.200621 2.986822 1.094108 1.787653 2.396825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657043 4.2910321 2.6244700 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 145.6212956227 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304279314048E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 -0.001727348 -0.002289248 -0.003945041 2 6 -0.051246846 -0.016462875 -0.021742628 3 6 -0.001776402 0.002290035 -0.003944504 4 6 -0.051502542 0.016196374 -0.021747297 5 1 0.001368345 0.001249167 -0.000488458 6 1 -0.002080454 -0.000904582 -0.001402689 7 1 -0.002099912 0.000896216 -0.001405747 8 1 0.001384790 -0.001240311 -0.000486815 9 1 0.002151349 -0.001202774 0.003688960 10 1 0.002148432 0.001215901 0.003689255 11 6 0.052239265 -0.013889079 0.024125965 12 1 -0.000210669 0.001727255 0.000629218 13 6 0.052013821 0.014154115 0.024127756 14 1 -0.000195481 -0.001726522 0.000632573 15 1 -0.000236174 0.001665877 -0.000865361 16 1 -0.000230174 -0.001679548 -0.000865187 ------------------------------------------------------------------- Cartesian Forces: Max 0.052239265 RMS 0.017000287 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 = 0.000006748 at pt 29 Maximum DWI gradient std dev = 0.001430943 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61257 # 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 1.240828 0.675966 -0.303030 2 6 0 0.157758 1.357178 0.453802 3 6 0 1.245856 -0.667191 -0.303215 4 6 0 0.167873 -1.356548 0.453390 5 1 0 0.150764 1.095423 1.523767 6 1 0 0.171527 2.447785 0.365879 7 1 0 0.189000 -2.446916 0.364531 8 1 0 0.159042 -1.095543 1.523478 9 1 0 1.907821 -1.258115 -0.924984 10 1 0 1.898310 1.272012 -0.924660 11 6 0 -1.299395 -0.769217 -0.171083 12 1 0 -1.388595 -1.192595 -1.178753 13 6 0 -1.304406 0.760547 -0.171411 14 1 0 -1.395775 1.182762 -1.179437 15 1 0 -2.083138 -1.198600 0.463114 16 1 0 -2.091710 1.185041 0.461751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486569 0.000000 3 C 1.343166 2.419732 0.000000 4 C 2.419611 2.713745 1.486510 0.000000 5 H 2.168265 1.101540 2.764760 2.675474 0.000000 6 H 2.174899 1.094232 3.362283 3.805342 1.780455 7 H 3.362198 3.805270 2.174914 1.094187 3.727393 8 H 2.764894 2.675827 2.168285 1.101494 2.190982 9 H 2.138311 3.435627 1.083506 2.221941 3.823974 10 H 1.083502 2.221921 2.138317 3.435515 3.013286 11 C 2.925525 2.652421 2.550719 1.699352 2.907295 12 H 3.342496 3.399675 2.825411 2.261276 3.861123 13 C 2.550038 1.698465 2.925686 2.653313 2.259047 14 H 2.824289 2.260832 3.341901 3.399885 3.115562 15 H 3.892265 3.399074 3.457146 2.256567 3.373106 16 H 3.456857 2.256059 3.892979 3.400803 2.482862 6 7 8 9 10 6 H 0.000000 7 H 4.894733 0.000000 8 H 3.727649 1.780524 0.000000 9 H 4.291240 2.455696 3.013242 0.000000 10 H 2.455547 4.291175 3.824101 2.530145 0.000000 11 C 3.577855 2.305834 2.259438 3.330708 3.867791 12 H 4.251146 2.538474 3.115550 3.306818 4.116139 13 C 2.305176 3.578451 2.908504 3.867979 3.329620 14 H 2.538646 4.250872 3.861849 4.115382 3.305128 15 H 4.288251 2.594344 2.482410 4.225885 4.886898 16 H 2.593446 4.289779 3.375531 4.887565 4.224921 11 12 13 14 15 11 C 0.000000 12 H 1.096634 0.000000 13 C 1.529772 2.199224 0.000000 14 H 2.199157 2.375368 1.096691 0.000000 15 H 1.095824 1.782738 2.201659 2.973437 0.000000 16 H 2.201674 2.973008 1.095873 1.782647 2.383657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911198 4.3464704 2.6439046 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 145.9033606741 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217710025321E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.002394011 -0.001591809 -0.003166718 2 6 -0.044843412 -0.014291479 -0.020274784 3 6 -0.002441838 0.001588387 -0.003166326 4 6 -0.045102485 0.014077144 -0.020294861 5 1 0.000964607 0.001159852 -0.000629980 6 1 -0.002031751 -0.000781652 -0.001439276 7 1 -0.002049473 0.000773944 -0.001441944 8 1 0.000977750 -0.001153083 -0.000630130 9 1 0.001985960 -0.001113834 0.003629297 10 1 0.001983949 0.001125338 0.003628981 11 6 0.046422168 -0.010882208 0.021850264 12 1 0.000079920 0.001637870 0.000668537 13 6 0.046204236 0.011099968 0.021839687 14 1 0.000092107 -0.001636688 0.000670579 15 1 0.000073604 0.001541780 -0.000622068 16 1 0.000078667 -0.001553530 -0.000621257 ------------------------------------------------------------------- Cartesian Forces: Max 0.046422168 RMS 0.015042189 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 = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001508817 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87384 # 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 1.239772 0.675423 -0.304130 2 6 0 0.141291 1.352005 0.446084 3 6 0 1.244780 -0.666649 -0.304315 4 6 0 0.151303 -1.351449 0.445661 5 1 0 0.154531 1.100735 1.520802 6 1 0 0.162131 2.444439 0.358969 7 1 0 0.179524 -2.443604 0.357609 8 1 0 0.162863 -1.100826 1.520510 9 1 0 1.916991 -1.263247 -0.908153 10 1 0 1.907472 1.277196 -0.907831 11 6 0 -1.282201 -0.772954 -0.162902 12 1 0 -1.387736 -1.185169 -1.175758 13 6 0 -1.287297 0.764360 -0.163237 14 1 0 -1.394865 1.175340 -1.176434 15 1 0 -2.082389 -1.191743 0.460857 16 1 0 -2.090941 1.178130 0.459498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492396 0.000000 3 C 1.342081 2.419866 0.000000 4 C 2.419744 2.703473 1.492349 0.000000 5 H 2.165413 1.103780 2.764660 2.677526 0.000000 6 H 2.174955 1.096101 3.360200 3.796894 1.776361 7 H 3.360111 3.796832 2.174967 1.096062 3.730413 8 H 2.764797 2.677916 2.165419 1.103742 2.201577 9 H 2.140539 3.438984 1.082782 2.226712 3.820275 10 H 1.082779 2.226675 2.140544 3.438873 3.000367 11 C 2.911715 2.629191 2.533166 1.661307 2.899960 12 H 3.335466 3.377210 2.821066 2.241716 3.856862 13 C 2.532555 1.660560 2.911890 2.630014 2.242321 14 H 2.819955 2.241328 3.334853 3.377350 3.111475 15 H 3.886935 3.378701 3.454166 2.239446 3.373833 16 H 3.453909 2.239033 3.887628 3.380328 2.484855 6 7 8 9 10 6 H 0.000000 7 H 4.888074 0.000000 8 H 3.730695 1.776421 0.000000 9 H 4.293258 2.452383 3.000291 0.000000 10 H 2.452235 4.293192 3.820405 2.540461 0.000000 11 C 3.565118 2.280054 2.242674 3.321237 3.864201 12 H 4.234564 2.528077 3.111484 3.316463 4.122308 13 C 2.279519 3.565652 2.901187 3.864395 3.320237 14 H 2.528302 4.234235 3.857584 4.121538 3.314809 15 H 4.274350 2.587290 2.484409 4.227805 4.887531 16 H 2.586500 4.275786 3.376243 4.888180 4.226904 11 12 13 14 15 11 C 0.000000 12 H 1.098606 0.000000 13 C 1.537322 2.199079 0.000000 14 H 2.199043 2.360520 1.098656 0.000000 15 H 1.097615 1.777946 2.201817 2.959137 0.000000 16 H 2.201856 2.958672 1.097656 1.777865 2.369888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178849 4.4040909 2.6635662 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 146.2057423027 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142790038502E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-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 -0.002782070 -0.001059106 -0.002373192 2 6 -0.036792060 -0.011309654 -0.017905035 3 6 -0.002830258 0.001053679 -0.002373451 4 6 -0.037037808 0.011153935 -0.017937277 5 1 0.000629900 0.001088756 -0.000686417 6 1 -0.001887062 -0.000608023 -0.001446322 7 1 -0.001902370 0.000601416 -0.001448506 8 1 0.000639759 -0.001083466 -0.000688098 9 1 0.001782337 -0.000978995 0.003467345 10 1 0.001781713 0.000988615 0.003466545 11 6 0.038740605 -0.007673295 0.018709595 12 1 0.000265270 0.001498996 0.000640030 13 6 0.038543107 0.007835813 0.018690076 14 1 0.000274371 -0.001498275 0.000640958 15 1 0.000285348 0.001364792 -0.000378791 16 1 0.000289220 -0.001375190 -0.000377460 ------------------------------------------------------------------- Cartesian Forces: Max 0.038740605 RMS 0.012511337 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 = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813271 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 3.13510 # 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 1.238346 0.674981 -0.305086 2 6 0 0.125252 1.347272 0.437905 3 6 0 1.243330 -0.666210 -0.305272 4 6 0 0.135149 -1.346779 0.437463 5 1 0 0.157471 1.107000 1.517045 6 1 0 0.151645 2.441460 0.350428 7 1 0 0.168956 -2.440659 0.349057 8 1 0 0.165852 -1.107062 1.516742 9 1 0 1.927129 -1.268703 -0.888635 10 1 0 1.917611 1.282705 -0.888319 11 6 0 -1.265149 -0.775965 -0.154523 12 1 0 -1.385930 -1.176952 -1.172398 13 6 0 -1.270334 0.767437 -0.154869 14 1 0 -1.393015 1.167123 -1.173070 15 1 0 -2.080526 -1.184456 0.459473 16 1 0 -2.089059 1.170783 0.458123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497661 0.000000 3 C 1.341201 2.420025 0.000000 4 C 2.419903 2.694069 1.497629 0.000000 5 H 2.162196 1.106035 2.764815 2.680862 0.000000 6 H 2.175101 1.097996 3.358471 3.789274 1.772516 7 H 3.358378 3.789224 2.175107 1.097967 3.734998 8 H 2.764955 2.681285 2.162184 1.106006 2.214077 9 H 2.143096 3.442353 1.082078 2.230656 3.816144 10 H 1.082078 2.230603 2.143099 3.442246 2.985757 11 C 2.897481 2.606208 2.515399 1.623918 2.891979 12 H 3.326967 3.353871 2.815275 2.221301 3.851185 13 C 2.514874 1.623345 2.897667 2.606942 2.224686 14 H 2.814189 2.220997 3.326334 3.353924 3.105534 15 H 3.880330 3.357911 3.449844 2.221722 3.373108 16 H 3.449628 2.221425 3.880996 3.359412 2.484408 6 7 8 9 10 6 H 0.000000 7 H 4.882149 0.000000 8 H 3.735304 1.772563 0.000000 9 H 4.295688 2.448782 2.985643 0.000000 10 H 2.448641 4.295618 3.816276 2.551426 0.000000 11 C 3.551633 2.254208 2.224975 3.312454 3.860899 12 H 4.216164 2.515839 3.105541 3.326455 4.128438 13 C 2.253820 3.552094 2.893209 3.861095 3.311563 14 H 2.516139 4.215770 3.851892 4.127652 3.324859 15 H 4.259312 2.578837 2.483952 4.229159 4.887589 16 H 2.578172 4.260638 3.375481 4.888213 4.228338 11 12 13 14 15 11 C 0.000000 12 H 1.100658 0.000000 13 C 1.543410 2.197584 0.000000 14 H 2.197585 2.344087 1.100697 0.000000 15 H 1.099407 1.773562 2.200843 2.944111 0.000000 16 H 2.200907 2.943612 1.099435 1.773495 2.355255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457082 4.4638031 2.6831662 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 146.5260864580 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825600310029E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-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 -0.002804388 -0.000636011 -0.001531984 2 6 -0.027039410 -0.007475497 -0.014574330 3 6 -0.002853290 0.000631388 -0.001533612 4 6 -0.027247005 0.007381560 -0.014611700 5 1 0.000379714 0.001043738 -0.000654313 6 1 -0.001626942 -0.000382498 -0.001418337 7 1 -0.001638909 0.000377350 -0.001419839 8 1 0.000386627 -0.001039255 -0.000657009 9 1 0.001533234 -0.000781409 0.003165945 10 1 0.001534511 0.000788933 0.003164910 11 6 0.029054218 -0.004322385 0.014644737 12 1 0.000324723 0.001294825 0.000544833 13 6 0.028897133 0.004424150 0.014623069 14 1 0.000330908 -0.001295402 0.000545054 15 1 0.000383097 0.001124002 -0.000144577 16 1 0.000385779 -0.001133490 -0.000142847 ------------------------------------------------------------------- Cartesian Forces: Max 0.029054218 RMS 0.009379799 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 = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625282 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39631 # 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 1.236478 0.674620 -0.305790 2 6 0 0.109997 1.343585 0.429010 3 6 0 1.241427 -0.665851 -0.305978 4 6 0 0.119769 -1.343137 0.428543 5 1 0 0.159936 1.115662 1.512406 6 1 0 0.139606 2.439349 0.338721 7 1 0 0.156834 -2.438582 0.337341 8 1 0 0.168365 -1.115687 1.512082 9 1 0 1.939339 -1.274530 -0.864528 10 1 0 1.929838 1.288591 -0.864219 11 6 0 -1.248572 -0.777890 -0.145860 12 1 0 -1.383518 -1.167451 -1.168701 13 6 0 -1.253849 0.769411 -0.146219 14 1 0 -1.390563 1.157608 -1.169371 15 1 0 -2.077599 -1.176535 0.459416 16 1 0 -2.086116 1.162784 0.458082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502134 0.000000 3 C 1.340480 2.420367 0.000000 4 C 2.420253 2.686739 1.502116 0.000000 5 H 2.158541 1.108237 2.765851 2.687390 0.000000 6 H 2.175499 1.099876 3.357368 3.783604 1.769208 7 H 3.357272 3.783568 2.175495 1.099860 3.743453 8 H 2.765994 2.687837 2.158508 1.108220 2.231365 9 H 2.146016 3.445905 1.081457 2.233287 3.811707 10 H 1.081458 2.233223 2.146016 3.445805 2.968300 11 C 2.882853 2.583958 2.497657 1.588018 2.884316 12 H 3.316959 3.329950 2.808243 2.200437 3.844891 13 C 2.497234 1.587652 2.883038 2.584577 2.206743 14 H 2.807205 2.200248 3.316297 3.329888 3.098021 15 H 3.872392 3.337290 3.444207 2.203891 3.371871 16 H 3.444044 2.203734 3.873014 3.338628 2.481646 6 7 8 9 10 6 H 0.000000 7 H 4.877962 0.000000 8 H 3.743779 1.769237 0.000000 9 H 4.298808 2.444755 2.968140 0.000000 10 H 2.444635 4.298733 3.811843 2.563139 0.000000 11 C 3.537299 2.228576 2.206941 3.305437 3.858585 12 H 4.195382 2.501325 3.098002 3.338467 4.135599 13 C 2.228357 3.537666 2.885524 3.858771 3.304683 14 H 2.501723 4.194902 3.845558 4.134788 3.336965 15 H 4.243251 2.569116 2.481161 4.230628 4.887576 16 H 2.568599 4.244437 3.374171 4.888158 4.229916 11 12 13 14 15 11 C 0.000000 12 H 1.102802 0.000000 13 C 1.547310 2.194018 0.000000 14 H 2.194058 2.325069 1.102827 0.000000 15 H 1.101164 1.769914 2.198196 2.928000 0.000000 16 H 2.198282 2.927467 1.101177 1.769866 2.339335 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737363 4.5251761 2.7018587 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 146.8571399305 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000334 -0.000001 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399962203193E-02 A.U. after 11 cycles NFock= 10 Conv=0.80D-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=2.88D-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 -0.002286937 -0.000274853 -0.000578971 2 6 -0.015803034 -0.002858199 -0.010311759 3 6 -0.002334534 0.000274838 -0.000582920 4 6 -0.015938946 0.002822671 -0.010342278 5 1 0.000225837 0.001031288 -0.000536519 6 1 -0.001217829 -0.000113078 -0.001343039 7 1 -0.001225145 0.000109637 -0.001343472 8 1 0.000230628 -0.001026949 -0.000539368 9 1 0.001211176 -0.000485709 0.002650905 10 1 0.001214833 0.000490974 0.002650136 11 6 0.017421606 -0.001105188 0.009683446 12 1 0.000230793 0.000991866 0.000392655 13 6 0.017331233 0.001145509 0.009670250 14 1 0.000234527 -0.000994281 0.000392835 15 1 0.000351958 0.000797284 0.000068035 16 1 0.000353835 -0.000805810 0.000070064 ------------------------------------------------------------------- Cartesian Forces: Max 0.017421606 RMS 0.005717747 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 = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005013302 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26092 NET REACTION COORDINATE UP TO THIS POINT = 3.65723 # 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 1.234259 0.674351 -0.305606 2 6 0 0.096977 1.343143 0.418609 3 6 0 1.239149 -0.665577 -0.305802 4 6 0 0.106634 -1.342709 0.418113 5 1 0 0.162857 1.131795 1.506454 6 1 0 0.125470 2.439870 0.318754 7 1 0 0.142634 -2.439135 0.317382 8 1 0 0.171352 -1.131749 1.506098 9 1 0 1.956650 -1.280080 -0.831640 10 1 0 1.947215 1.294220 -0.831333 11 6 0 -1.234168 -0.777871 -0.136805 12 1 0 -1.382155 -1.156002 -1.164482 13 6 0 -1.239512 0.769406 -0.137171 14 1 0 -1.389161 1.146107 -1.165143 15 1 0 -2.073741 -1.168020 0.462317 16 1 0 -2.082234 1.154152 0.461018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505051 0.000000 3 C 1.339937 2.421628 0.000000 4 C 2.421537 2.685869 1.505043 0.000000 5 H 2.154233 1.110142 2.770058 2.703852 0.000000 6 H 2.176303 1.101633 3.357701 3.783931 1.767226 7 H 3.357612 3.783907 2.176284 1.101632 3.763754 8 H 2.770206 2.704302 2.154179 1.110137 2.263560 9 H 2.149037 3.450043 1.081169 2.233465 3.808086 10 H 1.081172 2.233412 2.149033 3.449964 2.945431 11 C 2.868898 2.564981 2.481626 1.557153 2.880764 12 H 3.306581 3.307526 2.801621 2.180816 3.841220 13 C 2.481319 1.557006 2.869037 2.565439 2.190769 14 H 2.800658 2.180757 3.305855 3.307311 3.089724 15 H 3.863535 3.319618 3.437688 2.187808 3.373683 16 H 3.437594 2.187802 3.864067 3.320738 2.476665 6 7 8 9 10 6 H 0.000000 7 H 4.879036 0.000000 8 H 3.764087 1.767238 0.000000 9 H 4.302866 2.440147 2.945218 0.000000 10 H 2.440076 4.302790 3.808227 2.574316 0.000000 11 C 3.522784 2.204919 2.190856 3.303987 3.859680 12 H 4.171716 2.483411 3.089655 3.357648 4.147201 13 C 2.204879 3.523021 2.881885 3.859809 3.303410 14 H 2.483924 4.171119 3.841791 4.146330 3.356303 15 H 4.227766 2.559113 2.476134 4.234493 4.889196 16 H 2.558763 4.228757 3.375824 4.889687 4.233941 11 12 13 14 15 11 C 0.000000 12 H 1.104990 0.000000 13 C 1.547286 2.186986 0.000000 14 H 2.187051 2.302119 1.105000 0.000000 15 H 1.102745 1.767742 2.192930 2.910749 0.000000 16 H 2.193016 2.910184 1.102743 1.767715 2.322188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973023 4.5841023 2.7155178 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 147.1558254269 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000474 -0.000001 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165273071377E-02 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000886869 0.000050764 0.000587516 2 6 -0.004757303 0.001784050 -0.005689229 3 6 -0.000925421 -0.000041223 0.000580384 4 6 -0.004793748 -0.001779132 -0.005698549 5 1 0.000156271 0.001038194 -0.000373847 6 1 -0.000623011 0.000131256 -0.001187567 7 1 -0.000624379 -0.000132880 -0.001186263 8 1 0.000160513 -0.001033686 -0.000375592 9 1 0.000728155 -0.000036555 0.001785397 10 1 0.000734071 0.000039292 0.001785967 11 6 0.005270735 0.000919468 0.004419994 12 1 -0.000045749 0.000538673 0.000227974 13 6 0.005262111 -0.000929557 0.004425420 14 1 -0.000043753 -0.000542527 0.000228923 15 1 0.000193255 0.000365529 0.000233602 16 1 0.000195121 -0.000371665 0.000235868 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698549 RMS 0.002189645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014474477 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91514 # 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 1.234051 0.674241 -0.301841 2 6 0 0.091460 1.351233 0.406248 3 6 0 1.238856 -0.665431 -0.302060 4 6 0 0.101094 -1.350775 0.405748 5 1 0 0.166949 1.165551 1.498862 6 1 0 0.114381 2.446870 0.281931 7 1 0 0.131578 -2.446142 0.280632 8 1 0 0.175597 -1.165365 1.498475 9 1 0 1.979355 -1.280304 -0.795096 10 1 0 1.970083 1.294566 -0.794738 11 6 0 -1.229393 -0.776156 -0.128855 12 1 0 -1.389642 -1.146543 -1.159003 13 6 0 -1.234721 0.767632 -0.129195 14 1 0 -1.396611 1.136520 -1.159628 15 1 0 -2.070322 -1.162492 0.472295 16 1 0 -2.078761 1.148491 0.471077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505066 0.000000 3 C 1.339680 2.425933 0.000000 4 C 2.425894 2.702025 1.505055 0.000000 5 H 2.150029 1.110847 2.782948 2.744290 0.000000 6 H 2.176388 1.102906 3.360343 3.799686 1.767898 7 H 3.360284 3.799663 2.176356 1.102911 3.811779 8 H 2.783094 2.744686 2.149972 1.110847 2.330932 9 H 2.149191 3.454324 1.081430 2.230439 3.811727 10 H 1.081432 2.230427 2.149189 3.454290 2.920366 11 C 2.863937 2.560620 2.476796 1.544727 2.893003 12 H 3.306621 3.298872 2.806211 2.170818 3.851363 13 C 2.476563 1.544683 2.863937 2.560900 2.184854 14 H 2.805331 2.170811 3.305773 3.298508 3.084336 15 H 3.858984 3.316094 3.434729 2.180580 3.388068 16 H 3.434682 2.180635 3.859358 3.316981 2.469787 6 7 8 9 10 6 H 0.000000 7 H 4.893042 0.000000 8 H 3.812082 1.767900 0.000000 9 H 4.304641 2.435292 2.920140 0.000000 10 H 2.435293 4.304581 3.811859 2.574887 0.000000 11 C 3.516017 2.192892 2.184877 3.315736 3.868843 12 H 4.153432 2.464876 3.084237 3.391232 4.168868 13 C 2.192931 3.516116 2.893922 3.868817 3.315325 14 H 2.465402 4.152731 3.851756 4.167861 3.390096 15 H 4.223348 2.555946 2.469253 4.245002 4.895650 16 H 2.555668 4.224128 3.389928 4.895972 4.244617 11 12 13 14 15 11 C 0.000000 12 H 1.106377 0.000000 13 C 1.543797 2.179121 0.000000 14 H 2.179171 2.283074 1.106381 0.000000 15 H 1.103539 1.767686 2.187555 2.898710 0.000000 16 H 2.187604 2.898142 1.103533 1.767674 2.310999 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963140 4.6134608 2.7083104 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 147.2161909427 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.585655644699E-03 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.000629584 0.000154514 0.001534177 2 6 -0.000443465 0.003141219 -0.003415852 3 6 0.000609519 -0.000139494 0.001526536 4 6 -0.000434318 -0.003132108 -0.003413049 5 1 0.000066295 0.000934199 -0.000337028 6 1 -0.000155238 0.000054641 -0.000941108 7 1 -0.000154387 -0.000055553 -0.000938720 8 1 0.000071143 -0.000930510 -0.000336870 9 1 0.000257339 0.000240154 0.000834326 10 1 0.000261804 -0.000239682 0.000836648 11 6 -0.000134294 0.000295796 0.001837874 12 1 -0.000301984 0.000147983 0.000177308 13 6 -0.000122584 -0.000317438 0.001848821 14 1 -0.000301340 -0.000151394 0.000178540 15 1 0.000075132 0.000069174 0.000303134 16 1 0.000076793 -0.000071501 0.000305262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415852 RMS 0.001134962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029677342 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16546 # 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 1.236888 0.674146 -0.295222 2 6 0 0.090221 1.362047 0.393803 3 6 0 1.241635 -0.665292 -0.295467 4 6 0 0.099893 -1.361564 0.393315 5 1 0 0.168993 1.203992 1.490507 6 1 0 0.109969 2.454850 0.241205 7 1 0 0.127241 -2.454108 0.240007 8 1 0 0.177852 -1.203676 1.490101 9 1 0 1.996838 -1.276304 -0.771041 10 1 0 1.987714 1.290676 -0.770605 11 6 0 -1.231213 -0.775691 -0.122735 12 1 0 -1.405401 -1.142675 -1.152286 13 6 0 -1.236514 0.767093 -0.123040 14 1 0 -1.412365 1.132508 -1.152871 15 1 0 -2.067327 -1.160375 0.486832 16 1 0 -2.075715 1.146304 0.485704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504263 0.000000 3 C 1.339447 2.431245 0.000000 4 C 2.431245 2.723628 1.504257 0.000000 5 H 2.147083 1.110831 2.799015 2.791179 0.000000 6 H 2.174536 1.103583 3.362138 3.819457 1.768865 7 H 3.362106 3.819432 2.174504 1.103587 3.866159 8 H 2.799134 2.791502 2.147032 1.110831 2.407684 9 H 2.146668 3.457303 1.081590 2.227418 3.821974 10 H 1.081590 2.227425 2.146672 3.457304 2.903082 11 C 2.867629 2.565720 2.481330 1.543178 2.912433 12 H 3.319200 3.301652 2.822912 2.168572 3.869097 13 C 2.481129 1.543153 2.867522 2.565889 2.184002 14 H 2.822091 2.168560 3.318274 3.301214 3.081112 15 H 3.859393 3.320584 3.436034 2.178547 3.405690 16 H 3.436003 2.178593 3.859653 3.321327 2.460015 6 7 8 9 10 6 H 0.000000 7 H 4.908988 0.000000 8 H 3.866414 1.768863 0.000000 9 H 4.301909 2.429986 2.902886 0.000000 10 H 2.430018 4.301871 3.822065 2.566996 0.000000 11 C 3.516762 2.189535 2.184004 3.330349 3.879574 12 H 4.144918 2.450985 3.081010 3.426140 4.192863 13 C 2.189569 3.516783 2.913175 3.879425 3.330033 14 H 2.451436 4.144190 3.869347 4.191758 3.425154 15 H 4.227387 2.559453 2.459523 4.255951 4.902260 16 H 2.559157 4.228043 3.407314 4.902461 4.255656 11 12 13 14 15 11 C 0.000000 12 H 1.106794 0.000000 13 C 1.542793 2.176024 0.000000 14 H 2.176056 2.275193 1.106799 0.000000 15 H 1.103921 1.767814 2.185710 2.893944 0.000000 16 H 2.185737 2.893399 1.103916 1.767810 2.306695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809386 4.6164675 2.6886578 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 147.1091578287 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000105 0.000001 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.139754730185E-03 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 0.000774864 0.000068382 0.001579662 2 6 -0.000197712 0.002409477 -0.002749287 3 6 0.000765507 -0.000058682 0.001574401 4 6 -0.000186934 -0.002404333 -0.002747287 5 1 0.000011498 0.000742573 -0.000327065 6 1 -0.000065545 -0.000062416 -0.000737229 7 1 -0.000065672 0.000061371 -0.000735484 8 1 0.000015986 -0.000740187 -0.000326338 9 1 0.000216136 0.000129789 0.000455865 10 1 0.000218186 -0.000129053 0.000457598 11 6 -0.000516822 -0.000008838 0.001317916 12 1 -0.000315306 0.000063463 0.000180111 13 6 -0.000513251 -0.000004630 0.001325011 14 1 -0.000315417 -0.000066050 0.000181040 15 1 0.000086697 0.000042150 0.000274811 16 1 0.000087785 -0.000043017 0.000276275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749287 RMS 0.000916975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025184795 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42607 # 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 1.240723 0.674012 -0.287767 2 6 0 0.089209 1.372323 0.380755 3 6 0 1.245436 -0.665123 -0.288033 4 6 0 0.098933 -1.371824 0.380277 5 1 0 0.169907 1.242579 1.481051 6 1 0 0.106680 2.461359 0.199566 7 1 0 0.124007 -2.460608 0.198452 8 1 0 0.179003 -1.242164 1.480631 9 1 0 2.013018 -1.272365 -0.749541 10 1 0 2.003995 1.286836 -0.749044 11 6 0 -1.233969 -0.775523 -0.116719 12 1 0 -1.424034 -1.140169 -1.144529 13 6 0 -1.239262 0.766871 -0.116996 14 1 0 -1.431020 1.129865 -1.145081 15 1 0 -2.063653 -1.158350 0.503402 16 1 0 -2.072009 1.144241 0.502356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 1.339143 2.436252 0.000000 4 C 2.436270 2.744164 1.503507 0.000000 5 H 2.144443 1.110854 2.815270 2.837577 0.000000 6 H 2.172131 1.104144 3.362946 3.837448 1.769640 7 H 3.362932 3.837422 2.172105 1.104147 3.919281 8 H 2.815354 2.837840 2.144395 1.110856 2.484760 9 H 2.144309 3.460201 1.082088 2.224883 3.833738 10 H 1.082087 2.224895 2.144315 3.460217 2.887761 11 C 2.873067 2.571288 2.487768 1.542468 2.931975 12 H 3.335599 3.305906 2.843471 2.167516 3.887391 13 C 2.487591 1.542453 2.872905 2.571393 2.183073 14 H 2.842709 2.167500 3.334655 3.305438 3.077701 15 H 3.860363 3.324780 3.437981 2.176582 3.421849 16 H 3.437964 2.176619 3.860564 3.325428 2.448204 6 7 8 9 10 6 H 0.000000 7 H 4.921997 0.000000 8 H 3.919495 1.769636 0.000000 9 H 4.298328 2.424659 2.887593 0.000000 10 H 2.424699 4.298307 3.833783 2.559218 0.000000 11 C 3.517781 2.186994 2.183064 3.345182 3.890703 12 H 4.137714 2.437948 3.077596 3.462199 4.218785 13 C 2.187021 3.517759 2.932594 3.890491 3.344931 14 H 2.438334 4.136990 3.887552 4.217648 3.461330 15 H 4.231425 2.564123 2.447755 4.266393 4.908494 16 H 2.563818 4.231995 3.423303 4.908633 4.266162 11 12 13 14 15 11 C 0.000000 12 H 1.107017 0.000000 13 C 1.542403 2.174113 0.000000 14 H 2.174135 2.270045 1.107021 0.000000 15 H 1.104301 1.767801 2.184260 2.890268 0.000000 16 H 2.184275 2.889746 1.104297 1.767802 2.302607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664458 4.6144248 2.6678981 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 146.9854697262 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000042 0.000001 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716827412418E-03 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.000646030 0.000062854 0.001280586 2 6 -0.000140802 0.001726618 -0.002147503 3 6 0.000642653 -0.000057353 0.001277996 4 6 -0.000131097 -0.001724025 -0.002146328 5 1 -0.000001929 0.000566821 -0.000315242 6 1 -0.000044762 -0.000124703 -0.000555436 7 1 -0.000045557 0.000123725 -0.000554441 8 1 0.000001763 -0.000565466 -0.000314542 9 1 0.000155583 0.000088528 0.000344038 10 1 0.000156546 -0.000087975 0.000344904 11 6 -0.000454629 -0.000030844 0.001005869 12 1 -0.000255546 0.000045429 0.000170866 13 6 -0.000454548 0.000023880 0.001010333 14 1 -0.000255857 -0.000047242 0.000171616 15 1 0.000090715 0.000038025 0.000213180 16 1 0.000091437 -0.000038272 0.000214105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147503 RMS 0.000705092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033032738 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68733 # 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 1.244799 0.673865 -0.280136 2 6 0 0.088198 1.381925 0.367448 3 6 0 1.249496 -0.664947 -0.280411 4 6 0 0.097979 -1.381416 0.366978 5 1 0 0.170555 1.280686 1.470677 6 1 0 0.103557 2.466426 0.157903 7 1 0 0.120920 -2.465673 0.156848 8 1 0 0.179897 -1.280204 1.470246 9 1 0 2.028888 -1.268764 -0.727660 10 1 0 2.019925 1.283330 -0.727132 11 6 0 -1.236912 -0.775344 -0.110672 12 1 0 -1.443416 -1.138000 -1.136195 13 6 0 -1.242208 0.766654 -0.110925 14 1 0 -1.450435 1.127570 -1.136717 15 1 0 -2.059513 -1.156315 0.520586 16 1 0 -2.067849 1.142187 0.519613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 1.338820 2.440906 0.000000 4 C 2.440929 2.763358 1.502809 0.000000 5 H 2.141864 1.110922 2.831239 2.882743 0.000000 6 H 2.169697 1.104666 3.363152 3.853522 1.770266 7 H 3.363147 3.853496 2.169676 1.104669 3.970368 8 H 2.831296 2.882968 2.141818 1.110925 2.560908 9 H 2.142167 3.462902 1.082626 2.222461 3.845229 10 H 1.082624 2.222475 2.142173 3.462922 2.872376 11 C 2.878857 2.576495 2.494640 1.541884 2.951083 12 H 3.352937 3.310106 2.864947 2.166721 3.905218 13 C 2.494483 1.541875 2.878680 2.576567 2.182108 14 H 2.864240 2.166703 3.352016 3.309638 3.074014 15 H 3.861242 3.328479 3.439851 2.174635 3.437274 16 H 3.439850 2.174665 3.861419 3.329067 2.436013 6 7 8 9 10 6 H 0.000000 7 H 4.932129 0.000000 8 H 3.970555 1.770262 0.000000 9 H 4.294504 2.419770 2.872227 0.000000 10 H 2.419808 4.294493 3.845242 2.552110 0.000000 11 C 3.518248 2.184602 2.182094 3.359999 3.901943 12 H 4.130339 2.425247 3.073907 3.498699 4.245574 13 C 2.184623 3.518204 2.951629 3.901712 3.359788 14 H 2.425587 4.129633 3.905332 4.244460 3.497917 15 H 4.234933 2.569243 2.435603 4.276188 4.914314 16 H 2.568939 4.235442 3.438611 4.914432 4.276003 11 12 13 14 15 11 C 0.000000 12 H 1.107186 0.000000 13 C 1.542008 2.172412 0.000000 14 H 2.172428 2.265581 1.107190 0.000000 15 H 1.104670 1.767720 2.182797 2.886825 0.000000 16 H 2.182806 2.886325 1.104666 1.767723 2.298517 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6536878 4.6108715 2.6477304 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 146.8649091263 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000072 0.000000 -0.000202 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115207741098E-02 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 0.000468234 0.000069767 0.000958283 2 6 -0.000095100 0.001208742 -0.001581385 3 6 0.000467734 -0.000066659 0.000957661 4 6 -0.000087433 -0.001207596 -0.001580753 5 1 -0.000006837 0.000418093 -0.000294073 6 1 -0.000030845 -0.000161150 -0.000394932 7 1 -0.000031983 0.000160443 -0.000394441 8 1 -0.000004060 -0.000417433 -0.000293574 9 1 0.000090402 0.000070000 0.000268191 10 1 0.000090893 -0.000069707 0.000268459 11 6 -0.000329569 -0.000040695 0.000742048 12 1 -0.000184942 0.000035767 0.000150079 13 6 -0.000330681 0.000037348 0.000744817 14 1 -0.000185215 -0.000036982 0.000150685 15 1 0.000084443 0.000031114 0.000149188 16 1 0.000084959 -0.000031051 0.000149747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581385 RMS 0.000515980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045061425 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94862 # 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 1.248835 0.673711 -0.272417 2 6 0 0.087192 1.391100 0.354000 3 6 0 1.253528 -0.664771 -0.272692 4 6 0 0.097031 -1.390588 0.353537 5 1 0 0.171105 1.318745 1.459482 6 1 0 0.100540 2.470293 0.116149 7 1 0 0.117925 -2.469541 0.115131 8 1 0 0.180698 -1.318221 1.459041 9 1 0 2.044320 -1.265380 -0.705280 10 1 0 2.035391 1.280037 -0.704749 11 6 0 -1.239812 -0.775160 -0.104583 12 1 0 -1.462881 -1.135948 -1.127463 13 6 0 -1.245115 0.766442 -0.104816 14 1 0 -1.469939 1.125401 -1.127959 15 1 0 -2.054981 -1.154324 0.537914 16 1 0 -2.063306 1.140191 0.537008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 1.338491 2.445340 0.000000 4 C 2.445363 2.781705 1.502150 0.000000 5 H 2.139403 1.111021 2.847174 2.927300 0.000000 6 H 2.167319 1.105174 3.362916 3.868173 1.770758 7 H 3.362913 3.868145 2.167301 1.105176 4.020102 8 H 2.847220 2.927504 2.139359 1.111025 2.636984 9 H 2.140150 3.465445 1.083151 2.220068 3.856531 10 H 1.083149 2.220082 2.140155 3.465464 2.856739 11 C 2.884573 2.581457 2.501437 1.541355 2.970089 12 H 3.370368 3.314126 2.886437 2.165994 3.922718 13 C 2.501295 1.541347 2.884401 2.581515 2.181225 14 H 2.885777 2.165976 3.369490 3.313672 3.070058 15 H 3.861807 3.331953 3.441362 2.172780 3.452653 16 H 3.441374 2.172807 3.861980 3.332501 2.423930 6 7 8 9 10 6 H 0.000000 7 H 4.939864 0.000000 8 H 4.020277 1.770754 0.000000 9 H 4.290487 2.415383 2.856600 0.000000 10 H 2.415416 4.290479 3.856530 2.545433 0.000000 11 C 3.518271 2.182350 2.181212 3.374415 3.912926 12 H 4.122600 2.412770 3.069948 3.534891 4.272421 13 C 2.182365 3.518216 2.970591 3.912703 3.374229 14 H 2.413077 4.121916 3.922812 4.271359 3.534170 15 H 4.238160 2.574891 2.423550 4.285106 4.919499 16 H 2.574592 4.238622 3.453909 4.919618 4.284955 11 12 13 14 15 11 C 0.000000 12 H 1.107344 0.000000 13 C 1.541611 2.170788 0.000000 14 H 2.170803 2.261360 1.107348 0.000000 15 H 1.105020 1.767598 2.181359 2.883496 0.000000 16 H 2.181365 2.883017 1.105017 1.767602 2.294530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416564 4.6071041 2.6283535 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 146.7488309039 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146105092202E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-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=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-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 0.000289673 0.000078154 0.000665410 2 6 -0.000052507 0.000807556 -0.001061190 3 6 0.000290244 -0.000076511 0.000665716 4 6 -0.000047045 -0.000807081 -0.001060907 5 1 -0.000010445 0.000290323 -0.000272762 6 1 -0.000019084 -0.000187149 -0.000252937 7 1 -0.000020409 0.000186730 -0.000252708 8 1 -0.000008530 -0.000290054 -0.000272483 9 1 0.000031416 0.000056933 0.000196873 10 1 0.000031764 -0.000056878 0.000196836 11 6 -0.000198961 -0.000051224 0.000506168 12 1 -0.000117811 0.000028345 0.000126292 13 6 -0.000200162 0.000049759 0.000507791 14 1 -0.000117957 -0.000029109 0.000126771 15 1 0.000074701 0.000024436 0.000090421 16 1 0.000075114 -0.000024230 0.000090709 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061190 RMS 0.000351100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066080788 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.20993 # 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 1.252681 0.673557 -0.264613 2 6 0 0.086204 1.400025 0.340477 3 6 0 1.257373 -0.664596 -0.264880 4 6 0 0.096103 -1.399512 0.340018 5 1 0 0.171576 1.357093 1.447492 6 1 0 0.097638 2.473091 0.074201 7 1 0 0.115038 -2.472339 0.073202 8 1 0 0.181421 -1.356547 1.447040 9 1 0 2.059101 -1.262126 -0.682637 10 1 0 2.050191 1.276872 -0.682121 11 6 0 -1.242538 -0.774986 -0.098465 12 1 0 -1.482136 -1.133946 -1.118417 13 6 0 -1.247851 0.766246 -0.098679 14 1 0 -1.489227 1.123284 -1.118890 15 1 0 -2.050067 -1.152371 0.555197 16 1 0 -2.058384 1.138244 0.554348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501518 0.000000 3 C 1.338162 2.449644 0.000000 4 C 2.449667 2.799555 1.501516 0.000000 5 H 2.137127 1.111132 2.863285 2.971711 0.000000 6 H 2.165003 1.105669 3.362297 3.881715 1.771114 7 H 3.362294 3.881684 2.164986 1.105671 4.068958 8 H 2.863333 2.971908 2.137087 1.111136 2.713658 9 H 2.138207 3.467871 1.083665 2.217670 3.867882 10 H 1.083663 2.217683 2.138212 3.467890 2.840930 11 C 2.889983 2.586290 2.507875 1.540864 2.989224 12 H 3.387518 3.317993 2.907530 2.165271 3.940042 13 C 2.507744 1.540856 2.889823 2.586344 2.180486 14 H 2.906906 2.165253 3.386689 3.317557 3.065820 15 H 3.861897 3.335339 3.442327 2.171043 3.468327 16 H 3.442351 2.171066 3.862074 3.335859 2.412120 6 7 8 9 10 6 H 0.000000 7 H 4.945461 0.000000 8 H 4.069131 1.771110 0.000000 9 H 4.286256 2.411491 2.840796 0.000000 10 H 2.411520 4.286248 3.867884 2.539014 0.000000 11 C 3.517938 2.180250 2.180473 3.388124 3.923371 12 H 4.114455 2.400462 3.065705 3.570252 4.298807 13 C 2.180263 3.517875 2.989702 3.923166 3.387953 14 H 2.400747 4.113789 3.940130 4.297806 3.569572 15 H 4.241222 2.581146 2.411765 4.292964 4.923850 16 H 2.580850 4.241648 3.469526 4.923981 4.292839 11 12 13 14 15 11 C 0.000000 12 H 1.107503 0.000000 13 C 1.541240 2.169213 0.000000 14 H 2.169228 2.257242 1.107506 0.000000 15 H 1.105349 1.767447 2.179953 2.880229 0.000000 16 H 2.179958 2.879766 1.105347 1.767453 2.290630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296321 4.6038707 2.6098263 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 146.6374042250 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165887593792E-02 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 0.000134361 0.000085968 0.000405065 2 6 -0.000015381 0.000482000 -0.000596328 3 6 0.000135136 -0.000085319 0.000405431 4 6 -0.000011965 -0.000481778 -0.000596264 5 1 -0.000013538 0.000177031 -0.000252950 6 1 -0.000009185 -0.000206518 -0.000126715 7 1 -0.000010625 0.000206323 -0.000126589 8 1 -0.000012385 -0.000176948 -0.000252840 9 1 -0.000017002 0.000045801 0.000130885 10 1 -0.000016670 -0.000045959 0.000130778 11 6 -0.000085981 -0.000060821 0.000297593 12 1 -0.000058596 0.000022078 0.000102611 13 6 -0.000086896 0.000060361 0.000298322 14 1 -0.000058608 -0.000022489 0.000102950 15 1 0.000063500 0.000018568 0.000038983 16 1 0.000063836 -0.000018297 0.000039067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596328 RMS 0.000211318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109302934 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47125 # 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 1.256289 0.673405 -0.256721 2 6 0 0.085240 1.408754 0.326901 3 6 0 1.260983 -0.664424 -0.256980 4 6 0 0.095198 -1.408242 0.326443 5 1 0 0.171957 1.395804 1.434681 6 1 0 0.094862 2.474839 0.032050 7 1 0 0.112268 -2.474088 0.031054 8 1 0 0.182063 -1.395250 1.434215 9 1 0 2.073167 -1.258972 -0.659840 10 1 0 2.064272 1.273804 -0.659342 11 6 0 -1.245053 -0.774827 -0.092318 12 1 0 -1.501096 -1.131981 -1.109079 13 6 0 -1.250372 0.766069 -0.092523 14 1 0 -1.508201 1.121197 -1.109545 15 1 0 -2.044771 -1.150447 0.572392 16 1 0 -2.053085 1.136340 0.571574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500902 0.000000 3 C 1.337837 2.453845 0.000000 4 C 2.453868 2.817014 1.500901 0.000000 5 H 2.135059 1.111244 2.879624 3.016083 0.000000 6 H 2.162745 1.106150 3.361302 3.894225 1.771337 7 H 3.361296 3.894190 2.162729 1.106152 4.117012 8 H 2.879680 3.016282 2.135021 1.111249 2.791072 9 H 2.136323 3.470198 1.084171 2.215264 3.879362 10 H 1.084168 2.215278 2.136328 3.470216 2.825009 11 C 2.895016 2.591033 2.513866 1.540405 3.008534 12 H 3.404278 3.321722 2.928099 2.164532 3.957211 13 C 2.513742 1.540396 2.894868 2.591085 2.179894 14 H 2.927496 2.164514 3.403483 3.321297 3.061279 15 H 3.861458 3.338671 3.442686 2.169428 3.484367 16 H 3.442722 2.169449 3.861645 3.339178 2.400643 6 7 8 9 10 6 H 0.000000 7 H 4.948958 0.000000 8 H 4.117191 1.771333 0.000000 9 H 4.281793 2.408104 2.824873 0.000000 10 H 2.408130 4.281783 3.879374 2.532792 0.000000 11 C 3.517268 2.178308 2.179882 3.401038 3.933197 12 H 4.105900 2.388325 3.061157 3.604621 4.324572 13 C 2.178318 3.517197 3.009003 3.933008 3.400875 14 H 2.388598 4.105236 3.957300 4.323614 3.603962 15 H 4.244137 2.588028 2.400304 4.299719 4.927312 16 H 2.587729 4.244538 3.485540 4.927459 4.299614 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 C 1.540905 2.167681 0.000000 14 H 2.167697 2.253190 1.107667 0.000000 15 H 1.105658 1.767277 2.178581 2.877011 0.000000 16 H 2.178584 2.876555 1.105655 1.767283 2.286802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174051 4.6014078 2.5921556 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 146.5306951892 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175975525977E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000010632 0.000092976 0.000175190 2 6 0.000015715 0.000211011 -0.000189444 3 6 0.000011321 -0.000093043 0.000175224 4 6 0.000017316 -0.000210883 -0.000189537 5 1 -0.000016114 0.000075065 -0.000233781 6 1 -0.000001025 -0.000219725 -0.000014961 7 1 -0.000002547 0.000219725 -0.000014860 8 1 -0.000015638 -0.000075070 -0.000233832 9 1 -0.000055339 0.000036236 0.000072153 10 1 -0.000055029 -0.000036600 0.000072089 11 6 0.000001903 -0.000068573 0.000115466 12 1 -0.000008321 0.000016669 0.000080466 13 6 0.000001330 0.000068658 0.000115426 14 1 -0.000008229 -0.000016768 0.000080592 15 1 0.000051916 0.000013566 -0.000005072 16 1 0.000052109 -0.000013246 -0.000005120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233832 RMS 0.000105388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.228443071 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73259 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229308 0.715711 -0.278434 2 6 0 0.364961 1.416086 0.518722 3 6 0 1.234757 -0.707075 -0.278592 4 6 0 0.375629 -1.414170 0.518119 5 1 0 0.020530 1.035999 1.475877 6 1 0 0.235296 2.484401 0.409026 7 1 0 0.253806 -2.483326 0.407884 8 1 0 0.027823 -1.036923 1.475111 9 1 0 1.819510 -1.213533 -1.046491 10 1 0 1.809914 1.226812 -1.046389 11 6 0 -1.497155 -0.688473 -0.255938 12 1 0 -1.305659 -1.250444 -1.162511 13 6 0 -1.501459 0.678634 -0.256443 14 1 0 -1.313545 1.241036 -1.163535 15 1 0 -1.996202 -1.255917 0.520018 16 1 0 -2.004774 1.243406 0.518763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368605 0.000000 3 C 1.422796 2.429005 0.000000 4 C 2.428922 2.830276 1.368515 0.000000 5 H 2.154376 1.085930 2.755143 2.654567 0.000000 6 H 2.142178 1.081732 3.414273 3.902621 1.811674 7 H 3.414158 3.902570 2.142098 1.081706 3.685197 8 H 2.755035 2.654354 2.154290 1.085873 2.072935 9 H 2.158757 3.388289 1.090002 2.138469 3.828716 10 H 1.089992 2.138525 2.158758 3.388163 3.098408 11 C 3.066894 2.914917 2.732070 2.152468 2.876865 12 H 3.327674 3.567618 2.744135 2.382866 3.734661 13 C 2.731108 2.151334 3.067175 2.916031 2.333472 14 H 2.743260 2.382858 3.327477 3.568107 2.964505 15 H 3.863775 3.565766 3.373144 2.377105 3.199024 16 H 3.372429 2.376018 3.864545 3.567776 2.249654 6 7 8 9 10 6 H 0.000000 7 H 4.967762 0.000000 8 H 3.685011 1.811664 0.000000 9 H 4.278198 2.485761 3.098356 0.000000 10 H 2.485797 4.278027 3.828618 2.440365 0.000000 11 C 3.675689 2.593843 2.333132 3.449772 3.902543 12 H 4.335128 2.533391 2.963244 3.127539 3.982095 13 C 2.592288 3.676993 2.877520 3.902987 3.448146 14 H 2.533340 4.335530 3.735080 3.981789 3.125688 15 H 4.356819 2.565472 2.248741 4.124973 4.806672 16 H 2.563206 4.359129 3.200930 4.807464 4.123327 11 12 13 14 15 11 C 0.000000 12 H 1.083677 0.000000 13 C 1.367114 2.140243 0.000000 14 H 2.140199 2.491493 1.083708 0.000000 15 H 1.083120 1.818731 2.142463 3.087903 0.000000 16 H 2.142427 3.087836 1.083160 1.818771 2.499337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834989 3.8273495 2.4372691 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 143.9249691723 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000880 0.000005 -0.002923 Rot= 0.999999 -0.000003 0.001453 0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111879029392 A.U. after 17 cycles NFock= 16 Conv=0.72D-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=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.33D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.73D-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=1.93D-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 -0.000139713 0.002563921 0.000621901 2 6 0.010072418 0.003856597 0.003842006 3 6 -0.000116654 -0.002532943 0.000571168 4 6 0.010056555 -0.003797479 0.003861688 5 1 -0.000502460 -0.000069141 -0.000633808 6 1 0.000425291 0.000210281 0.000278183 7 1 0.000414718 -0.000209783 0.000279213 8 1 -0.000503377 0.000062562 -0.000607449 9 1 -0.000237987 0.000163717 -0.000298089 10 1 -0.000232115 -0.000164283 -0.000293295 11 6 -0.010449838 0.002315677 -0.004174696 12 1 0.000375936 -0.000024750 0.000292546 13 6 -0.010462224 -0.002403181 -0.004164241 14 1 0.000370475 0.000026345 0.000295646 15 1 0.000463782 -0.000017096 0.000065882 16 1 0.000465192 0.000019557 0.000063346 ------------------------------------------------------------------- Cartesian Forces: Max 0.010462224 RMS 0.003363312 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 = 0.000024070 at pt 19 Maximum DWI gradient std dev = 0.036550550 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 0.26113 # 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 1.228749 0.720357 -0.277051 2 6 0 0.382112 1.422234 0.524461 3 6 0 1.234191 -0.711704 -0.277254 4 6 0 0.392766 -1.420183 0.523882 5 1 0 0.010209 1.033912 1.467542 6 1 0 0.244723 2.489199 0.414732 7 1 0 0.263104 -2.488039 0.413584 8 1 0 0.017607 -1.034990 1.466932 9 1 0 1.815613 -1.210955 -1.052595 10 1 0 1.806177 1.224226 -1.052383 11 6 0 -1.514458 -0.683540 -0.262826 12 1 0 -1.298808 -1.252541 -1.159313 13 6 0 -1.518784 0.673549 -0.263321 14 1 0 -1.306798 1.243181 -1.160306 15 1 0 -1.989546 -1.257966 0.522675 16 1 0 -1.998132 1.245471 0.521456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360826 0.000000 3 C 1.432071 2.433614 0.000000 4 C 2.433573 2.842438 1.360794 0.000000 5 H 2.150990 1.085590 2.754926 2.656958 0.000000 6 H 2.139082 1.081355 3.421062 3.913707 1.811427 7 H 3.421002 3.913655 2.139074 1.081339 3.684959 8 H 2.754920 2.656890 2.150994 1.085570 2.068915 9 H 2.162370 3.387583 1.090164 2.133905 3.827532 10 H 1.090159 2.133918 2.162364 3.387513 3.100281 11 C 3.081610 2.941273 2.748831 2.190675 2.875487 12 H 3.325547 3.579806 2.736168 2.392210 3.720451 13 C 2.747966 2.189643 3.081880 2.942350 2.337428 14 H 2.735414 2.392262 3.325354 3.580296 2.946843 15 H 3.861444 3.578860 3.366121 2.387828 3.185043 16 H 3.365430 2.386800 3.862173 3.580797 2.230083 6 7 8 9 10 6 H 0.000000 7 H 4.977272 0.000000 8 H 3.684917 1.811398 0.000000 9 H 4.279238 2.488154 3.100291 0.000000 10 H 2.488116 4.279141 3.827530 2.435200 0.000000 11 C 3.690538 2.621731 2.337264 3.462842 3.910190 12 H 4.342893 2.537721 2.945749 3.116527 3.973253 13 C 2.620362 3.691742 2.876348 3.910564 3.461391 14 H 2.537818 4.343239 3.721087 3.972888 3.114903 15 H 4.364041 2.568932 2.229350 4.118607 4.801000 16 H 2.566836 4.366225 3.187103 4.801699 4.117060 11 12 13 14 15 11 C 0.000000 12 H 1.083492 0.000000 13 C 1.357096 2.135652 0.000000 14 H 2.135614 2.495735 1.083513 0.000000 15 H 1.082906 1.818305 2.137792 3.091004 0.000000 16 H 2.137784 3.090971 1.082933 1.818315 2.503452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606846 3.7812081 2.4148910 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 143.7306529942 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000355 0.000000 -0.000115 Rot= 1.000000 -0.000001 -0.000046 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109545373809 A.U. after 12 cycles NFock= 11 Conv=0.92D-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=4.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.82D-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=2.22D-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=9.88D-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 -0.000041832 0.003475847 0.000858484 2 6 0.015316068 0.005942573 0.005798653 3 6 -0.000040527 -0.003474588 0.000845795 4 6 0.015326849 -0.005823848 0.005787444 5 1 -0.000634056 -0.000053563 -0.000724013 6 1 0.000832580 0.000405935 0.000506384 7 1 0.000833776 -0.000399325 0.000506306 8 1 -0.000631895 0.000049087 -0.000720286 9 1 -0.000281448 0.000217918 -0.000432625 10 1 -0.000274673 -0.000219502 -0.000429628 11 6 -0.016012947 0.003321114 -0.006360655 12 1 0.000382415 -0.000083523 0.000287201 13 6 -0.016023340 -0.003445984 -0.006369596 14 1 0.000377889 0.000086378 0.000286797 15 1 0.000434958 -0.000086561 0.000078761 16 1 0.000436182 0.000088040 0.000080978 ------------------------------------------------------------------- Cartesian Forces: Max 0.016023340 RMS 0.005111514 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 = 0.000017198 at pt 45 Maximum DWI gradient std dev = 0.020805880 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52227 # 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 1.228724 0.724142 -0.276080 2 6 0 0.399068 1.428781 0.530705 3 6 0 1.234172 -0.715487 -0.276296 4 6 0 0.409733 -1.426600 0.530113 5 1 0 0.002354 1.033236 1.460270 6 1 0 0.256989 2.494869 0.421820 7 1 0 0.275399 -2.493621 0.420675 8 1 0 0.009774 -1.034373 1.459677 9 1 0 1.812551 -1.208393 -1.058216 10 1 0 1.803187 1.221644 -1.057971 11 6 0 -1.532172 -0.679776 -0.269841 12 1 0 -1.294760 -1.254318 -1.157048 13 6 0 -1.536505 0.669650 -0.270348 14 1 0 -1.302808 1.244984 -1.158047 15 1 0 -1.985714 -1.259761 0.524023 16 1 0 -1.994288 1.247280 0.522829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354898 0.000000 3 C 1.439639 2.438552 0.000000 4 C 2.438521 2.855401 1.354872 0.000000 5 H 2.148123 1.085324 2.755189 2.661192 0.000000 6 H 2.137009 1.081011 3.427628 3.925937 1.810963 7 H 3.427578 3.925893 2.137001 1.080997 3.687007 8 H 2.755189 2.661140 2.148125 1.085310 2.067622 9 H 2.165013 3.387815 1.090357 2.130329 3.826811 10 H 1.090353 2.130340 2.165010 3.387760 3.101618 11 C 3.097349 2.969272 2.766582 2.229051 2.877927 12 H 3.325414 3.593965 2.731586 2.404473 3.710224 13 C 2.765772 2.228095 3.097626 2.970327 2.344209 14 H 2.730897 2.404588 3.325237 3.594446 2.933235 15 H 3.861171 3.593812 3.362203 2.401257 3.175973 16 H 3.361508 2.400241 3.861866 3.595693 2.216121 6 7 8 9 10 6 H 0.000000 7 H 4.988524 0.000000 8 H 3.686978 1.810935 0.000000 9 H 4.280704 2.490335 3.101624 0.000000 10 H 2.490304 4.280622 3.826812 2.430055 0.000000 11 C 3.709160 2.652199 2.344049 3.476801 3.919332 12 H 4.353981 2.547643 2.932138 3.109222 3.967049 13 C 2.650876 3.710362 2.878829 3.919689 3.475427 14 H 2.547775 4.354339 3.710905 3.966673 3.107694 15 H 4.374632 2.577930 2.215450 4.114965 4.797483 16 H 2.575836 4.376786 3.178032 4.798131 4.113442 11 12 13 14 15 11 C 0.000000 12 H 1.083328 0.000000 13 C 1.349433 2.132213 0.000000 14 H 2.132187 2.499316 1.083344 0.000000 15 H 1.082729 1.817539 2.134347 3.093456 0.000000 16 H 2.134344 3.093432 1.082752 1.817552 2.507056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353224 3.7315929 2.3907185 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 143.4972098902 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106582270062 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.31D-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=2.00D-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=5.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.79D-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 0.000415208 0.003235608 0.000648591 2 6 0.017279821 0.007067052 0.006938128 3 6 0.000419010 -0.003230681 0.000635569 4 6 0.017294639 -0.006935382 0.006923819 5 1 -0.000505772 0.000053793 -0.000664714 6 1 0.001224576 0.000543284 0.000698217 7 1 0.001227781 -0.000534565 0.000698555 8 1 -0.000503986 -0.000057457 -0.000663462 9 1 -0.000233547 0.000233585 -0.000450154 10 1 -0.000227773 -0.000235157 -0.000447670 11 6 -0.018572589 0.002774857 -0.007350080 12 1 0.000181802 -0.000094231 0.000200481 13 6 -0.018586887 -0.002916229 -0.007363006 14 1 0.000177366 0.000095343 0.000199760 15 1 0.000204457 -0.000098747 -0.000002835 16 1 0.000205894 0.000098928 -0.000001199 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586887 RMS 0.005837375 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 = 0.000010758 at pt 45 Maximum DWI gradient std dev = 0.011164421 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.78344 # 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 1.229185 0.727140 -0.275460 2 6 0 0.415758 1.435585 0.537314 3 6 0 1.234637 -0.718480 -0.275689 4 6 0 0.426438 -1.433277 0.536708 5 1 0 -0.002791 1.034092 1.454348 6 1 0 0.272469 2.501374 0.430312 7 1 0 0.290921 -2.500016 0.429172 8 1 0 0.004647 -1.035268 1.453762 9 1 0 1.810406 -1.205911 -1.063243 10 1 0 1.801101 1.219148 -1.062973 11 6 0 -1.550157 -0.677108 -0.276939 12 1 0 -1.293765 -1.255819 -1.155893 13 6 0 -1.554503 0.666845 -0.277459 14 1 0 -1.301864 1.246488 -1.156899 15 1 0 -1.985053 -1.261292 0.523979 16 1 0 -1.993617 1.248805 0.522803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350615 0.000000 3 C 1.445630 2.443672 0.000000 4 C 2.443649 2.868883 1.350596 0.000000 5 H 2.145745 1.085049 2.756042 2.667249 0.000000 6 H 2.135726 1.080688 3.433899 3.939099 1.810340 7 H 3.433858 3.939066 2.135721 1.080676 3.691501 8 H 2.756045 2.667209 2.145747 1.085038 2.069374 9 H 2.166819 3.388854 1.090569 2.127652 3.826691 10 H 1.090566 2.127660 2.166817 3.388810 3.102447 11 C 3.113946 2.998550 2.785102 2.267321 2.884424 12 H 3.327546 3.610135 2.730625 2.419811 3.704546 13 C 2.784341 2.266438 3.114230 2.999585 2.354110 14 H 2.729994 2.419988 3.327382 3.610606 2.924263 15 H 3.863197 3.610709 3.361625 2.417650 3.172339 16 H 3.360924 2.416647 3.863861 3.612537 2.208453 6 7 8 9 10 6 H 0.000000 7 H 5.001424 0.000000 8 H 3.691478 1.810311 0.000000 9 H 4.282513 2.492157 3.102451 0.000000 10 H 2.492131 4.282443 3.826694 2.425077 0.000000 11 C 3.731610 2.685359 2.353937 3.491603 3.929957 12 H 4.368710 2.563530 2.923151 3.105954 3.963873 13 C 2.684075 3.732817 2.885353 3.930303 3.490293 14 H 2.563689 4.369082 3.705257 3.963491 3.104507 15 H 4.388944 2.592968 2.207825 4.114347 4.796453 16 H 2.590873 4.391075 3.174387 4.797058 4.112839 11 12 13 14 15 11 C 0.000000 12 H 1.083145 0.000000 13 C 1.343961 2.129852 0.000000 14 H 2.129836 2.502320 1.083156 0.000000 15 H 1.082532 1.816557 2.131992 3.095329 0.000000 16 H 2.131991 3.095311 1.082551 1.816570 2.510112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079690 3.6790990 2.3650729 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 143.2270115596 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103399924222 A.U. after 13 cycles NFock= 12 Conv=0.46D-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=3.73D-04 Max=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.25D-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=4.03D-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 0.000804293 0.002658821 0.000425782 2 6 0.017509943 0.007352127 0.007308834 3 6 0.000806020 -0.002651951 0.000414341 4 6 0.017528178 -0.007219652 0.007292337 5 1 -0.000294770 0.000179491 -0.000528809 6 1 0.001536428 0.000621084 0.000828657 7 1 0.001540535 -0.000610201 0.000828964 8 1 -0.000292987 -0.000181441 -0.000528314 9 1 -0.000158349 0.000227098 -0.000409509 10 1 -0.000153372 -0.000228215 -0.000407528 11 6 -0.019249579 0.002016938 -0.007588497 12 1 -0.000075224 -0.000087920 0.000088859 13 6 -0.019266390 -0.002161708 -0.007602154 14 1 -0.000079233 0.000087037 0.000087906 15 1 -0.000078363 -0.000094109 -0.000105969 16 1 -0.000077131 0.000092601 -0.000104901 ------------------------------------------------------------------- Cartesian Forces: Max 0.019266390 RMS 0.005979938 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 = 0.000006170 at pt 34 Maximum DWI gradient std dev = 0.007659059 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04462 # 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 1.229999 0.729504 -0.275061 2 6 0 0.432171 1.442425 0.544088 3 6 0 1.235453 -0.720837 -0.275300 4 6 0 0.442870 -1.439993 0.543466 5 1 0 -0.005421 1.036394 1.449830 6 1 0 0.290947 2.508486 0.439962 7 1 0 0.309447 -2.506999 0.438824 8 1 0 0.002037 -1.037587 1.449245 9 1 0 1.809094 -1.203524 -1.067638 10 1 0 1.799840 1.216751 -1.067347 11 6 0 -1.568257 -0.675229 -0.284052 12 1 0 -1.295648 -1.257079 -1.155798 13 6 0 -1.572617 0.664831 -0.284584 14 1 0 -1.303792 1.247729 -1.156815 15 1 0 -1.987390 -1.262598 0.522650 16 1 0 -1.995943 1.250087 0.521485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347513 0.000000 3 C 1.450351 2.448746 0.000000 4 C 2.448729 2.882437 1.347498 0.000000 5 H 2.143757 1.084766 2.757481 2.674874 0.000000 6 H 2.134913 1.080404 3.439798 3.952756 1.809620 7 H 3.439767 3.952732 2.134908 1.080395 3.698230 8 H 2.757486 2.674843 2.143758 1.084758 2.073994 9 H 2.167977 3.390372 1.090803 2.125592 3.827185 10 H 1.090801 2.125598 2.167976 3.390335 3.102850 11 C 3.131069 3.028529 2.804095 2.305272 2.894557 12 H 3.331832 3.627987 2.733003 2.437909 3.703242 13 C 2.803378 2.304458 3.131360 3.029544 2.366930 14 H 2.732425 2.438143 3.331679 3.628447 2.919765 15 H 3.867351 3.629309 3.364066 2.436814 3.173834 16 H 3.363361 2.435825 3.867987 3.631091 2.206733 6 7 8 9 10 6 H 0.000000 7 H 5.015519 0.000000 8 H 3.698209 1.809592 0.000000 9 H 4.284466 2.493474 3.102852 0.000000 10 H 2.493455 4.284406 3.827188 2.420293 0.000000 11 C 3.757244 2.720975 2.366738 3.507079 3.941728 12 H 4.386709 2.584850 2.918632 3.106455 3.963548 13 C 2.719725 3.758455 2.895501 3.942067 3.505824 14 H 2.585033 4.387093 3.703972 3.963162 3.105076 15 H 4.406669 2.613622 2.206134 4.116527 4.797746 16 H 2.611529 4.408781 3.175865 4.798315 4.115030 11 12 13 14 15 11 C 0.000000 12 H 1.082961 0.000000 13 C 1.340067 2.128253 0.000000 14 H 2.128245 2.504822 1.082970 0.000000 15 H 1.082332 1.815413 2.130409 3.096716 0.000000 16 H 2.130410 3.096704 1.082348 1.815425 2.512700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798163 3.6248172 2.3385505 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 142.9301291209 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100219863682 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.29D-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=5.86D-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 0.001062033 0.002062594 0.000278557 2 6 0.016857777 0.007105204 0.007178938 3 6 0.001061422 -0.002054394 0.000268498 4 6 0.016877396 -0.006978481 0.007162568 5 1 -0.000088826 0.000288446 -0.000378033 6 1 0.001748663 0.000645203 0.000896410 7 1 0.001752921 -0.000632757 0.000896546 8 1 -0.000086816 -0.000288851 -0.000377990 9 1 -0.000085209 0.000211128 -0.000346986 10 1 -0.000080936 -0.000211756 -0.000345381 11 6 -0.018860400 0.001377700 -0.007398978 12 1 -0.000307289 -0.000075723 -0.000013858 13 6 -0.018877523 -0.001518385 -0.007411705 14 1 -0.000310797 0.000073101 -0.000014918 15 1 -0.000331678 -0.000083340 -0.000197135 16 1 -0.000330738 0.000080311 -0.000196534 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877523 RMS 0.005805472 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= -0.0001513356 Current lowest Hessian eigenvalue = 0.0000209932 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003508 at pt 34 Maximum DWI gradient std dev = 0.005492656 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30584 # 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 1.231072 0.731368 -0.274781 2 6 0 0.448321 1.449146 0.550887 3 6 0 1.236525 -0.722693 -0.275029 4 6 0 0.459039 -1.446593 0.550250 5 1 0 -0.005862 1.039970 1.446643 6 1 0 0.312064 2.515971 0.450483 7 1 0 0.330613 -2.514335 0.449346 8 1 0 0.001619 -1.041164 1.446056 9 1 0 1.808502 -1.201227 -1.071425 10 1 0 1.799294 1.214449 -1.071117 11 6 0 -1.586380 -0.673899 -0.291136 12 1 0 -1.300067 -1.258138 -1.156652 13 6 0 -1.590755 0.663365 -0.291679 14 1 0 -1.308251 1.248751 -1.157681 15 1 0 -1.992399 -1.263719 0.520211 16 1 0 -2.000944 1.251167 0.519052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345226 0.000000 3 C 1.454070 2.453627 0.000000 4 C 2.453615 2.895759 1.345215 0.000000 5 H 2.142089 1.084475 2.759467 2.683775 0.000000 6 H 2.134337 1.080168 3.445278 3.966544 1.808865 7 H 3.445253 3.966528 2.134333 1.080161 3.706872 8 H 2.759475 2.683750 2.142090 1.084469 2.081147 9 H 2.168637 3.392118 1.091054 2.123932 3.828257 10 H 1.091052 2.123937 2.168636 3.392088 3.102926 11 C 3.148504 3.058812 2.823373 2.342803 2.907792 12 H 3.338038 3.647183 2.738295 2.458350 3.705862 13 C 2.822697 2.342051 3.148800 3.059808 2.382327 14 H 2.737765 2.458639 3.337895 3.647632 2.919299 15 H 3.873389 3.649341 3.369134 2.458433 3.179872 16 H 3.368426 2.457460 3.874002 3.651082 2.210290 6 7 8 9 10 6 H 0.000000 7 H 5.030340 0.000000 8 H 3.706852 1.808839 0.000000 9 H 4.286385 2.494224 3.102927 0.000000 10 H 2.494209 4.286334 3.828261 2.415694 0.000000 11 C 3.785414 2.758692 2.382113 3.523088 3.954367 12 H 4.407466 2.610820 2.918143 3.110258 3.965734 13 C 2.757476 3.786628 2.908745 3.954700 3.521881 14 H 2.611027 4.407859 3.706604 3.965347 3.108939 15 H 4.427355 2.639213 2.209712 4.121171 4.801101 16 H 2.637127 4.429450 3.181883 4.801639 4.119684 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 C 1.337271 2.127171 0.000000 14 H 2.127167 2.506903 1.082794 0.000000 15 H 1.082138 1.814173 2.129351 3.097722 0.000000 16 H 2.129353 3.097713 1.082151 1.814184 2.514901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517316 3.5695730 2.3115897 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 142.6151412926 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971595945580E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-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=2.28D-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=6.12D-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 0.001209257 0.001555177 0.000207408 2 6 0.015781377 0.006563594 0.006761804 3 6 0.001206852 -0.001546254 0.000198603 4 6 0.015801045 -0.006445718 0.006746739 5 1 0.000076654 0.000366921 -0.000242548 6 1 0.001861919 0.000627723 0.000910232 7 1 0.001865913 -0.000614385 0.000910172 8 1 0.000078909 -0.000366127 -0.000242775 9 1 -0.000025573 0.000192008 -0.000282437 10 1 -0.000021902 -0.000192221 -0.000281114 11 6 -0.017900865 0.000919237 -0.006979620 12 1 -0.000482380 -0.000062630 -0.000094367 13 6 -0.017916597 -0.001051877 -0.006990707 14 1 -0.000485390 0.000058733 -0.000095451 15 1 -0.000524949 -0.000071379 -0.000263105 16 1 -0.000524268 0.000067199 -0.000262832 ------------------------------------------------------------------- Cartesian Forces: Max 0.017916597 RMS 0.005466922 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 = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118878 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.56708 # 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 1.232348 0.732841 -0.274550 2 6 0 0.464233 1.455654 0.557630 3 6 0 1.237799 -0.724157 -0.274807 4 6 0 0.474970 -1.452982 0.556978 5 1 0 -0.004482 1.044611 1.444643 6 1 0 0.335378 2.523612 0.461592 7 1 0 0.353975 -2.521809 0.460453 8 1 0 0.003028 -1.045793 1.444051 9 1 0 1.808508 -1.199008 -1.074671 10 1 0 1.799342 1.212230 -1.074347 11 6 0 -1.604485 -0.672942 -0.298163 12 1 0 -1.306615 -1.259031 -1.158316 13 6 0 -1.608873 0.662275 -0.298718 14 1 0 -1.314834 1.249591 -1.159357 15 1 0 -1.999704 -1.264689 0.516859 16 1 0 -2.008243 1.252082 0.515703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343496 0.000000 3 C 1.457009 2.458237 0.000000 4 C 2.458228 2.908656 1.343487 0.000000 5 H 2.140695 1.084178 2.761940 2.693658 0.000000 6 H 2.133851 1.079982 3.450311 3.980186 1.808131 7 H 3.450293 3.980177 2.133848 1.079976 3.717052 8 H 2.761949 2.693639 2.140696 1.084173 2.090418 9 H 2.168916 3.393922 1.091318 2.122523 3.829843 10 H 1.091316 2.122527 2.168915 3.393897 3.102771 11 C 3.166134 3.089157 2.842840 2.379887 2.923589 12 H 3.345883 3.667409 2.746037 2.480705 3.711835 13 C 2.842200 2.379191 3.166435 3.090135 2.399908 14 H 2.745551 2.481045 3.345750 3.667847 2.922303 15 H 3.881059 3.670546 3.376438 2.482151 3.189759 16 H 3.375729 2.481197 3.881651 3.672250 2.218340 6 7 8 9 10 6 H 0.000000 7 H 5.045456 0.000000 8 H 3.717033 1.808107 0.000000 9 H 4.288136 2.494409 3.102771 0.000000 10 H 2.494398 4.288094 3.829849 2.411255 0.000000 11 C 3.815528 2.798102 2.399672 3.539523 3.967665 12 H 4.430421 2.640564 2.921122 3.116823 3.970031 13 C 2.796920 3.816740 2.924546 3.967993 3.538359 14 H 2.640796 4.430820 3.712584 3.969643 3.115559 15 H 4.450493 2.668958 2.217777 4.127924 4.806226 16 H 2.666886 4.452570 3.191751 4.806737 4.126445 11 12 13 14 15 11 C 0.000000 12 H 1.082631 0.000000 13 C 1.335225 2.126426 0.000000 14 H 2.126425 2.508636 1.082635 0.000000 15 H 1.081954 1.812903 2.128639 3.098443 0.000000 16 H 2.128642 3.098437 1.081965 1.812912 2.516785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242931 3.5139412 2.2844858 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 142.2887112775 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942811803831E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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= 29 RMS=2.98D-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 0.001285631 0.001154056 0.000187501 2 6 0.014521345 0.005887929 0.006204464 3 6 0.001282109 -0.001144797 0.000179841 4 6 0.014540223 -0.005780164 0.006191206 5 1 0.000195525 0.000413331 -0.000133223 6 1 0.001888393 0.000581588 0.000883024 7 1 0.001891906 -0.000567973 0.000882794 8 1 0.000197960 -0.000411704 -0.000133601 9 1 0.000018216 0.000172572 -0.000225064 10 1 0.000021373 -0.000172471 -0.000223958 11 6 -0.016661590 0.000608527 -0.006448054 12 1 -0.000596642 -0.000050499 -0.000150480 13 6 -0.016675027 -0.000731258 -0.006457327 14 1 -0.000599182 0.000045799 -0.000151530 15 1 -0.000655369 -0.000059903 -0.000302830 16 1 -0.000654871 0.000054969 -0.000302763 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675027 RMS 0.005051478 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 = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252453 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82835 # 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 1.233805 0.734010 -0.274321 2 6 0 0.479936 1.461894 0.564271 3 6 0 1.239251 -0.725316 -0.274586 4 6 0 0.490695 -1.459106 0.563605 5 1 0 -0.001605 1.050103 1.443665 6 1 0 0.360427 2.531219 0.473035 7 1 0 0.379069 -2.529237 0.471893 8 1 0 0.005937 -1.051263 1.443068 9 1 0 1.808998 -1.196855 -1.077459 10 1 0 1.799872 1.210080 -1.077122 11 6 0 -1.622564 -0.672243 -0.305124 12 1 0 -1.314900 -1.259786 -1.160650 13 6 0 -1.626966 0.661443 -0.305688 14 1 0 -1.323151 1.250280 -1.161703 15 1 0 -2.008953 -1.265532 0.512781 16 1 0 -2.017487 1.252856 0.511625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342151 0.000000 3 C 1.459336 2.462544 0.000000 4 C 2.462537 2.921019 1.342143 0.000000 5 H 2.139540 1.083876 2.764819 2.704255 0.000000 6 H 2.133375 1.079844 3.454893 3.993478 1.807455 7 H 3.454880 3.993474 2.133372 1.079840 3.728396 8 H 2.764829 2.704240 2.139541 1.083872 2.101380 9 H 2.168898 3.395678 1.091589 2.121272 3.831864 10 H 1.091588 2.121276 2.168898 3.395657 3.102464 11 C 3.183919 3.119438 2.862470 2.416548 2.941470 12 H 3.355101 3.688405 2.755804 2.504587 3.720590 13 C 2.861862 2.415903 3.184221 3.120398 2.419316 14 H 2.755359 2.504974 3.354976 3.688834 2.928225 15 H 3.890138 3.692705 3.385648 2.507647 3.202836 16 H 3.384939 2.506709 3.890711 3.694376 2.230154 6 7 8 9 10 6 H 0.000000 7 H 5.060491 0.000000 8 H 3.728378 1.807434 0.000000 9 H 4.289630 2.494080 3.102464 0.000000 10 H 2.494072 4.289595 3.831870 2.406953 0.000000 11 C 3.847070 2.838788 2.419059 3.556310 3.981480 12 H 4.455039 2.673243 2.927018 3.125640 3.976056 13 C 2.837640 3.848278 2.942427 3.981803 3.555183 14 H 2.673501 4.455439 3.721345 3.975667 3.124427 15 H 4.475585 2.702087 2.229603 4.136464 4.812857 16 H 2.700032 4.477643 3.204808 4.813343 4.134994 11 12 13 14 15 11 C 0.000000 12 H 1.082492 0.000000 13 C 1.333693 2.125904 0.000000 14 H 2.125904 2.510080 1.082495 0.000000 15 H 1.081784 1.811660 2.128153 3.098956 0.000000 16 H 2.128156 3.098952 1.081794 1.811667 2.518403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978531 3.4582837 2.2574189 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 141.9555906705 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916158346649E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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=5.70D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-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=2.71D-08 Max=2.54D-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 0.001322783 0.000848129 0.000196243 2 6 0.013205578 0.005174420 0.005595851 3 6 0.001318726 -0.000838730 0.000189627 4 6 0.013223149 -0.005077017 0.005584516 5 1 0.000274192 0.000431575 -0.000050514 6 1 0.001844892 0.000518184 0.000827638 7 1 0.001847825 -0.000504844 0.000827280 8 1 0.000276720 -0.000429417 -0.000050955 9 1 0.000047678 0.000153883 -0.000177861 10 1 0.000050396 -0.000153562 -0.000176923 11 6 -0.015309116 0.000401273 -0.005872551 12 1 -0.000658665 -0.000039913 -0.000184994 13 6 -0.015319978 -0.000513441 -0.005880110 14 1 -0.000660770 0.000034808 -0.000185972 15 1 -0.000731902 -0.000049348 -0.000320614 16 1 -0.000731509 0.000043998 -0.000320662 ------------------------------------------------------------------- Cartesian Forces: Max 0.015319978 RMS 0.004608440 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002727194 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08963 # 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 1.235441 0.734940 -0.274063 2 6 0 0.495462 1.467838 0.570791 3 6 0 1.240883 -0.726233 -0.274335 4 6 0 0.506241 -1.464935 0.570113 5 1 0 0.002514 1.056241 1.443561 6 1 0 0.386757 2.538638 0.484600 7 1 0 0.405440 -2.536467 0.483451 8 1 0 0.010093 -1.057368 1.442956 9 1 0 1.809875 -1.194760 -1.079879 10 1 0 1.800785 1.207991 -1.079529 11 6 0 -1.640635 -0.671723 -0.312015 12 1 0 -1.324591 -1.260426 -1.163525 13 6 0 -1.645047 0.660791 -0.312587 14 1 0 -1.332871 1.250845 -1.164592 15 1 0 -2.019854 -1.266263 0.508130 16 1 0 -2.028382 1.253509 0.506974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341076 0.000000 3 C 1.461183 2.466544 0.000000 4 C 2.466539 2.932793 1.341071 0.000000 5 H 2.138591 1.083576 2.768020 2.715324 0.000000 6 H 2.132876 1.079749 3.459031 4.006268 1.806861 7 H 3.459021 4.006268 2.132873 1.079746 3.740549 8 H 2.768032 2.715312 2.138593 1.083572 2.113623 9 H 2.168653 3.397325 1.091866 2.120125 3.834228 10 H 1.091864 2.120128 2.168652 3.397307 3.102062 11 C 3.201867 3.149599 2.882279 2.452837 2.961054 12 H 3.365471 3.709969 2.767251 2.529678 3.731629 13 C 2.881700 2.452236 3.202170 3.150542 2.440265 14 H 2.766844 2.530107 3.365353 3.710390 2.936594 15 H 3.900459 3.715649 3.396511 2.534653 3.218544 16 H 3.395802 2.533732 3.901015 3.717289 2.245139 6 7 8 9 10 6 H 0.000000 7 H 5.075139 0.000000 8 H 3.740532 1.806843 0.000000 9 H 4.290817 2.493314 3.102062 0.000000 10 H 2.493310 4.290788 3.834235 2.402768 0.000000 11 C 3.879604 2.880357 2.439989 3.573402 3.995719 12 H 4.480839 2.708103 2.935364 3.136270 3.983481 13 C 2.879244 3.880803 2.962008 3.996035 3.572309 14 H 2.708388 4.481239 3.732386 3.983091 3.135104 15 H 4.502177 2.737896 2.244598 4.146530 4.820775 16 H 2.735864 4.504216 3.220497 4.821239 4.145068 11 12 13 14 15 11 C 0.000000 12 H 1.082371 0.000000 13 C 1.332521 2.125527 0.000000 14 H 2.125528 2.511285 1.082372 0.000000 15 H 1.081630 1.810485 2.127814 3.099318 0.000000 16 H 2.127818 3.099316 1.081638 1.810490 2.519787 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726150 3.4028087 2.2304887 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 141.6190101260 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891767732451E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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=5.30D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.09D-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 0.001340938 0.000619665 0.000218299 2 6 0.011902312 0.004475564 0.004985561 3 6 0.001336765 -0.000610212 0.000212632 4 6 0.011918275 -0.004388277 0.004976040 5 1 0.000322487 0.000427275 0.000009609 6 1 0.001748772 0.000446617 0.000754922 7 1 0.001751111 -0.000433947 0.000754482 8 1 0.000325014 -0.000424805 0.000009165 9 1 0.000065592 0.000136222 -0.000140743 10 1 0.000067933 -0.000135764 -0.000139941 11 6 -0.013937536 0.000262861 -0.005292123 12 1 -0.000680541 -0.000030996 -0.000202323 13 6 -0.013945916 -0.000364483 -0.005298184 14 1 -0.000682249 0.000025782 -0.000203208 15 1 -0.000766648 -0.000039845 -0.000322043 16 1 -0.000766306 0.000034341 -0.000322145 ------------------------------------------------------------------- Cartesian Forces: Max 0.013945916 RMS 0.004165281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442528 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35091 # 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 1.237275 0.735681 -0.273754 2 6 0 0.510837 1.473469 0.577184 3 6 0 1.242712 -0.726961 -0.274033 4 6 0 0.521636 -1.470454 0.576493 5 1 0 0.007707 1.062833 1.444209 6 1 0 0.413938 2.545742 0.496110 7 1 0 0.432658 -2.543376 0.494954 8 1 0 0.015325 -1.063921 1.443597 9 1 0 1.811057 -1.192718 -1.082012 10 1 0 1.802002 1.205958 -1.081650 11 6 0 -1.658724 -0.671332 -0.318837 12 1 0 -1.335420 -1.260969 -1.166835 13 6 0 -1.663146 0.660268 -0.319417 14 1 0 -1.343725 1.251304 -1.167914 15 1 0 -2.032178 -1.266893 0.503028 16 1 0 -2.040701 1.254052 0.501870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340201 0.000000 3 C 1.462652 2.470243 0.000000 4 C 2.470240 2.943942 1.340196 0.000000 5 H 2.137818 1.083280 2.771454 2.726645 0.000000 6 H 2.132346 1.079691 3.462741 4.018444 1.806360 7 H 3.462735 4.018447 2.132344 1.079689 3.753187 8 H 2.771466 2.726638 2.137820 1.083277 2.126768 9 H 2.168231 3.398831 1.092143 2.119052 3.836845 10 H 1.092141 2.119056 2.168231 3.398816 3.101604 11 C 3.220020 3.179625 2.902315 2.488812 2.982055 12 H 3.376828 3.731945 2.780112 2.555726 3.744542 13 C 2.901761 2.488250 3.220322 3.180551 2.462556 14 H 2.779740 2.556193 3.376716 3.732358 2.947045 15 H 3.911908 3.739253 3.408850 2.562968 3.236446 16 H 3.408142 2.562063 3.912447 3.740865 2.262862 6 7 8 9 10 6 H 0.000000 7 H 5.089153 0.000000 8 H 3.753171 1.806344 0.000000 9 H 4.291678 2.492204 3.101604 0.000000 10 H 2.492202 4.291653 3.836853 2.398693 0.000000 11 C 3.912752 2.922445 2.462264 3.590774 4.010327 12 H 4.507404 2.744487 2.945793 3.148360 3.992042 13 C 2.921365 3.913941 2.983004 4.010636 3.589711 14 H 2.744800 4.507800 3.745301 3.991651 3.147237 15 H 4.529870 2.775769 2.262331 4.157922 4.829817 16 H 2.773762 4.531888 3.238378 4.830260 4.156467 11 12 13 14 15 11 C 0.000000 12 H 1.082266 0.000000 13 C 1.331607 2.125247 0.000000 14 H 2.125249 2.512288 1.082266 0.000000 15 H 1.081491 1.809406 2.127569 3.099570 0.000000 16 H 2.127573 3.099569 1.081498 1.809409 2.520960 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486959 3.3476211 2.2037440 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 141.2810983793 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869661841024E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=2.09D-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 0.001351476 0.000451502 0.000244268 2 6 0.010647657 0.003817206 0.004399642 3 6 0.001347475 -0.000441998 0.000239431 4 6 0.010661807 -0.003739543 0.004391763 5 1 0.000349459 0.000406090 0.000052231 6 1 0.001615888 0.000373644 0.000673222 7 1 0.001617666 -0.000361924 0.000672743 8 1 0.000351907 -0.000403463 0.000051806 9 1 0.000074793 0.000119577 -0.000112340 10 1 0.000076805 -0.000119042 -0.000111649 11 6 -0.012599292 0.000169787 -0.004728655 12 1 -0.000673725 -0.000023685 -0.000206802 13 6 -0.012605477 -0.000261253 -0.004733468 14 1 -0.000675073 0.000018568 -0.000207584 15 1 -0.000770845 -0.000031485 -0.000312245 16 1 -0.000770522 0.000026017 -0.000312363 ------------------------------------------------------------------- Cartesian Forces: Max 0.012605477 RMS 0.003737026 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 = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327085 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61221 # 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 1.239338 0.736273 -0.273380 2 6 0 0.526081 1.478773 0.583447 3 6 0 1.244768 -0.727539 -0.273666 4 6 0 0.536900 -1.475647 0.582746 5 1 0 0.013874 1.069701 1.445525 6 1 0 0.441563 2.552435 0.507421 7 1 0 0.460316 -2.549869 0.506256 8 1 0 0.021534 -1.070743 1.444906 9 1 0 1.812477 -1.190732 -1.083935 10 1 0 1.803455 1.203982 -1.083562 11 6 0 -1.676867 -0.671035 -0.325594 12 1 0 -1.347181 -1.261431 -1.170487 13 6 0 -1.681296 0.659841 -0.326181 14 1 0 -1.355509 1.251676 -1.171578 15 1 0 -2.045762 -1.267430 0.497564 16 1 0 -2.054278 1.254493 0.496404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339475 0.000000 3 C 1.463822 2.473654 0.000000 4 C 2.473653 2.954439 1.339471 0.000000 5 H 2.137188 1.082993 2.775030 2.738018 0.000000 6 H 2.131793 1.079664 3.466045 4.029914 1.805950 7 H 3.466040 4.029918 2.131791 1.079662 3.766009 8 H 2.775043 2.738012 2.137190 1.082991 2.140458 9 H 2.167680 3.400181 1.092418 2.118041 3.839622 10 H 1.092416 2.118044 2.167680 3.400169 3.101114 11 C 3.238440 3.209519 2.922643 2.524529 3.004268 12 H 3.389057 3.754213 2.794196 2.582533 3.759011 13 C 2.922111 2.524002 3.238739 3.210428 2.486066 14 H 2.793856 2.583035 3.388950 3.754618 2.959316 15 H 3.924419 3.763427 3.422553 2.592442 3.256211 16 H 3.421846 2.591551 3.924942 3.765013 2.283031 6 7 8 9 10 6 H 0.000000 7 H 5.102339 0.000000 8 H 3.765996 1.805937 0.000000 9 H 4.292216 2.490843 3.101115 0.000000 10 H 2.490843 4.292195 3.839631 2.394731 0.000000 11 C 3.946191 2.964716 2.485760 3.608419 4.025276 12 H 4.534375 2.781831 2.958044 3.161634 4.001541 13 C 2.963669 3.947365 3.005212 4.025576 3.607382 14 H 2.782172 4.534765 3.759770 4.001147 3.160550 15 H 4.558317 2.815164 2.282510 4.170495 4.839866 16 H 2.813184 4.560312 3.258124 4.840289 4.169047 11 12 13 14 15 11 C 0.000000 12 H 1.082176 0.000000 13 C 1.330883 2.125035 0.000000 14 H 2.125037 2.513122 1.082176 0.000000 15 H 1.081369 1.808437 2.127384 3.099739 0.000000 16 H 2.127388 3.099740 1.081375 1.808439 2.521937 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261681 3.2927606 2.1772040 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 140.9432382443 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849792671621E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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=1.61D-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 0.001359770 0.000328966 0.000268552 2 6 0.009460239 0.003210380 0.003851056 3 6 0.001356072 -0.000319437 0.000264480 4 6 0.009472508 -0.003141673 0.003844541 5 1 0.000361947 0.000372973 0.000081899 6 1 0.001459870 0.000303962 0.000588623 7 1 0.001461151 -0.000293381 0.000588133 8 1 0.000364233 -0.000370284 0.000081537 9 1 0.000077840 0.000103831 -0.000090978 10 1 0.000079562 -0.000103268 -0.000090381 11 6 -0.011323034 0.000106798 -0.004194035 12 1 -0.000647494 -0.000017843 -0.000202136 13 6 -0.011327376 -0.000188677 -0.004197837 14 1 -0.000648529 0.000012953 -0.000202807 15 1 -0.000753540 -0.000024328 -0.000295262 16 1 -0.000753219 0.000019027 -0.000295385 ------------------------------------------------------------------- Cartesian Forces: Max 0.011327376 RMS 0.003331683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320869 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87350 # 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 1.241670 0.736747 -0.272931 2 6 0 0.541207 1.483734 0.589582 3 6 0 1.247095 -0.727997 -0.273223 4 6 0 0.552045 -1.480498 0.588870 5 1 0 0.020972 1.076674 1.447452 6 1 0 0.469251 2.558639 0.518411 7 1 0 0.488030 -2.555873 0.517236 8 1 0 0.028676 -1.077664 1.446827 9 1 0 1.814084 -1.188811 -1.085713 10 1 0 1.805095 1.202072 -1.085328 11 6 0 -1.695099 -0.670810 -0.332290 12 1 0 -1.359719 -1.261826 -1.174405 13 6 0 -1.699534 0.659484 -0.332882 14 1 0 -1.368065 1.251976 -1.175508 15 1 0 -2.060484 -1.267881 0.491804 16 1 0 -2.068993 1.254840 0.490643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338867 0.000000 3 C 1.464755 2.476785 0.000000 4 C 2.476784 2.964251 1.338864 0.000000 5 H 2.136673 1.082720 2.778658 2.749242 0.000000 6 H 2.131230 1.079659 3.468963 4.040600 1.805627 7 H 3.468960 4.040604 2.131228 1.079658 3.778736 8 H 2.778671 2.749239 2.136676 1.082719 2.154353 9 H 2.167036 3.401370 1.092687 2.117086 3.842473 10 H 1.092686 2.117089 2.167036 3.401360 3.100611 11 C 3.257201 3.239286 2.943342 2.560037 3.027554 12 H 3.402084 3.776674 2.809373 2.609943 3.774789 13 C 2.942830 2.559540 3.257497 3.240179 2.510733 14 H 2.809062 2.610474 3.401981 3.777072 2.973227 15 H 3.937966 3.788105 3.437560 2.622963 3.277600 16 H 3.436853 2.622085 3.938474 3.789666 2.305468 6 7 8 9 10 6 H 0.000000 7 H 5.114547 0.000000 8 H 3.778725 1.805615 0.000000 9 H 4.292455 2.489322 3.100612 0.000000 10 H 2.489323 4.292438 3.842482 2.390900 0.000000 11 C 3.979629 3.006861 2.510416 3.626340 4.040558 12 H 4.561437 2.819643 2.971938 3.175882 4.011829 13 C 3.005847 3.980787 3.028491 4.040849 3.625327 14 H 2.820011 4.561819 3.775546 4.011431 3.174833 15 H 4.587212 2.855608 2.304959 4.184148 4.850846 16 H 2.853655 4.589184 3.279494 4.851249 4.182706 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 C 1.330302 2.124869 0.000000 14 H 2.124871 2.513816 1.082099 0.000000 15 H 1.081263 1.807585 2.127235 3.099847 0.000000 16 H 2.127239 3.099849 1.081268 1.807586 2.522735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050870 3.2382293 2.1508729 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 140.6063395888 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832067042877E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.001367394 0.000240290 0.000287865 2 6 0.008349391 0.002658559 0.003345620 3 6 0.001364088 -0.000230705 0.000284431 4 6 0.008359725 -0.002598150 0.003340276 5 1 0.000364486 0.000332036 0.000102086 6 1 0.001292020 0.000240602 0.000505458 7 1 0.001292881 -0.000231255 0.000504982 8 1 0.000366556 -0.000329349 0.000101785 9 1 0.000076757 0.000088903 -0.000074980 10 1 0.000078226 -0.000088342 -0.000074465 11 6 -0.010123718 0.000064044 -0.003694398 12 1 -0.000608851 -0.000013273 -0.000191239 13 6 -0.010126581 -0.000137011 -0.003697399 14 1 -0.000609614 0.000008697 -0.000191809 15 1 -0.000721539 -0.000018383 -0.000274049 16 1 -0.000721220 0.000013339 -0.000274163 ------------------------------------------------------------------- Cartesian Forces: Max 0.010126581 RMS 0.002953341 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372730 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13480 # 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 1.244321 0.737128 -0.272398 2 6 0 0.556219 1.488329 0.595589 3 6 0 1.249739 -0.728360 -0.272697 4 6 0 0.567075 -1.484985 0.594868 5 1 0 0.028996 1.083585 1.449959 6 1 0 0.496642 2.564296 0.528980 7 1 0 0.515444 -2.561333 0.527794 8 1 0 0.036743 -1.084517 1.449327 9 1 0 1.815842 -1.186969 -1.087399 10 1 0 1.806883 1.200243 -1.087003 11 6 0 -1.713458 -0.670641 -0.338925 12 1 0 -1.372914 -1.262165 -1.178523 13 6 0 -1.717897 0.659182 -0.339522 14 1 0 -1.381276 1.252216 -1.179637 15 1 0 -2.076260 -1.268252 0.485799 16 1 0 -2.084761 1.255102 0.484635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338353 0.000000 3 C 1.465499 2.479637 0.000000 4 C 2.479637 2.973333 1.338350 0.000000 5 H 2.136249 1.082465 2.782248 2.760120 0.000000 6 H 2.130674 1.079672 3.471516 4.050429 1.805381 7 H 3.471515 4.050434 2.130672 1.079671 3.791101 8 H 2.782260 2.760119 2.136252 1.082463 2.168116 9 H 2.166336 3.402398 1.092948 2.116189 3.845311 10 H 1.092947 2.116192 2.166336 3.402391 3.100108 11 C 3.276384 3.268929 2.964499 2.595372 3.051812 12 H 3.415868 3.799242 2.825558 2.637825 3.791676 13 C 2.964003 2.594902 3.276675 3.269806 2.536531 14 H 2.825271 2.638382 3.415767 3.799632 2.988657 15 H 3.952552 3.813232 3.453848 2.654446 3.300431 16 H 3.453141 2.653579 3.953045 3.814768 2.330072 6 7 8 9 10 6 H 0.000000 7 H 5.125663 0.000000 8 H 3.791092 1.805370 0.000000 9 H 4.292430 2.487722 3.100108 0.000000 10 H 2.487725 4.292416 3.845321 2.387228 0.000000 11 C 4.012806 3.048593 2.536206 3.644553 4.056184 12 H 4.588312 2.857489 2.987354 3.190944 4.022803 13 C 3.047611 4.013946 3.052741 4.056465 3.643563 14 H 2.857884 4.588683 3.792433 4.022399 3.189928 15 H 4.616288 2.896678 2.329576 4.198811 4.862713 16 H 2.894754 4.618235 3.302306 4.863096 4.197374 11 12 13 14 15 11 C 0.000000 12 H 1.082033 0.000000 13 C 1.329831 2.124738 0.000000 14 H 2.124740 2.514395 1.082033 0.000000 15 H 1.081173 1.806848 2.127107 3.099910 0.000000 16 H 2.127111 3.099912 1.081177 1.806848 2.523369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855068 3.1840118 2.1247494 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 140.2710449848 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816362384867E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=6.56D-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 0.001373514 0.000176253 0.000300200 2 6 0.007319464 0.002162002 0.002885540 3 6 0.001370609 -0.000166613 0.000297313 4 6 0.007327882 -0.002109213 0.002881171 5 1 0.000359798 0.000286640 0.000115104 6 1 0.001121519 0.000185296 0.000426812 7 1 0.001122037 -0.000177201 0.000426367 8 1 0.000361611 -0.000284002 0.000114860 9 1 0.000073210 0.000074762 -0.000062862 10 1 0.000074452 -0.000074223 -0.000062417 11 6 -0.009008365 0.000035122 -0.003232568 12 1 -0.000562884 -0.000009759 -0.000176343 13 6 -0.009010077 -0.000099873 -0.003234939 14 1 -0.000563421 0.000005540 -0.000176819 15 1 -0.000679831 -0.000013592 -0.000250657 16 1 -0.000679519 0.000008862 -0.000250764 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010077 RMS 0.002603905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441194 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.39609 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247345 0.737436 -0.271779 2 6 0 0.571111 1.492530 0.601466 3 6 0 1.252757 -0.728646 -0.272083 4 6 0 0.581983 -1.489078 0.600737 5 1 0 0.037952 1.090267 1.453021 6 1 0 0.523405 2.569364 0.539047 7 1 0 0.542223 -2.566207 0.537850 8 1 0 0.045743 -1.091132 1.452384 9 1 0 1.817731 -1.185228 -1.089036 10 1 0 1.808801 1.198516 -1.088630 11 6 0 -1.731976 -0.670514 -0.345497 12 1 0 -1.386673 -1.262460 -1.182780 13 6 0 -1.736418 0.658923 -0.346099 14 1 0 -1.395047 1.252407 -1.183904 15 1 0 -2.093025 -1.268554 0.479585 16 1 0 -2.101518 1.255286 0.478419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337915 0.000000 3 C 1.466092 2.482207 0.000000 4 C 2.482207 2.981628 1.337912 0.000000 5 H 2.135897 1.082229 2.785709 2.770447 0.000000 6 H 2.130138 1.079696 3.473723 4.059333 1.805198 7 H 3.473723 4.059338 2.130136 1.079695 3.802844 8 H 2.785722 2.770448 2.135899 1.082227 2.181413 9 H 2.165614 3.403270 1.093195 2.115356 3.848057 10 H 1.093194 2.115359 2.165615 3.403264 3.099615 11 C 3.296075 3.298441 2.986202 2.630554 3.076957 12 H 3.430387 3.821834 2.842695 2.666063 3.809504 13 C 2.985720 2.630108 3.296360 3.299301 2.563451 14 H 2.842429 2.666643 3.430285 3.822215 3.005520 15 H 3.968200 3.838757 3.471421 2.686815 3.324557 16 H 3.470713 2.685958 3.968678 3.840270 2.356781 6 7 8 9 10 6 H 0.000000 7 H 5.135605 0.000000 8 H 3.802838 1.805190 0.000000 9 H 4.292190 2.486118 3.099615 0.000000 10 H 2.486121 4.292178 3.848066 2.383760 0.000000 11 C 4.045488 3.089650 2.563119 3.663086 4.072177 12 H 4.614754 2.894989 3.004206 3.206705 4.034392 13 C 3.088699 4.046607 3.077877 4.072446 3.662115 14 H 2.895409 4.615112 3.810258 4.033981 3.205717 15 H 4.645304 2.937998 2.356299 4.214443 4.875446 16 H 2.936102 4.647226 3.326412 4.875811 4.213011 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 C 1.329445 2.124634 0.000000 14 H 2.124635 2.514881 1.081977 0.000000 15 H 1.081096 1.806219 2.126991 3.099938 0.000000 16 H 2.126995 3.099940 1.081100 1.806219 2.523855 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674882 3.1300901 2.0988335 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 139.9378746381 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000289 0.000001 0.000036 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802537281813E-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=1.27D-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=3.22D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.99D-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 0.001375778 0.000129945 0.000304503 2 6 0.006372302 0.001719992 0.002470996 3 6 0.001373256 -0.000120270 0.000302078 4 6 0.006378871 -0.001674151 0.002467433 5 1 0.000349382 0.000239571 0.000122363 6 1 0.000955686 0.000138721 0.000354875 7 1 0.000955942 -0.000131845 0.000354473 8 1 0.000350912 -0.000237019 0.000122171 9 1 0.000068551 0.000061461 -0.000053353 10 1 0.000069592 -0.000060954 -0.000052971 11 6 -0.007979355 0.000015774 -0.002809461 12 1 -0.000513249 -0.000007085 -0.000159132 13 6 -0.007980204 -0.000073005 -0.002811345 14 1 -0.000513601 0.000003245 -0.000159526 15 1 -0.000632081 -0.000009842 -0.000226503 16 1 -0.000631781 0.000005461 -0.000226601 ------------------------------------------------------------------- Cartesian Forces: Max 0.007980204 RMS 0.002284037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496620 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.65738 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250800 0.737684 -0.271072 2 6 0 0.585869 1.496302 0.607211 3 6 0 1.256206 -0.728870 -0.271382 4 6 0 0.596755 -1.492744 0.606474 5 1 0 0.047847 1.096550 1.456616 6 1 0 0.549240 2.573811 0.548557 7 1 0 0.568070 -2.570468 0.547348 8 1 0 0.055677 -1.097343 1.455973 9 1 0 1.819749 -1.183614 -1.090653 10 1 0 1.810847 1.196918 -1.090236 11 6 0 -1.750683 -0.670422 -0.352003 12 1 0 -1.400918 -1.262718 -1.187122 13 6 0 -1.755125 0.658697 -0.352609 14 1 0 -1.409301 1.252558 -1.188257 15 1 0 -2.110730 -1.268793 0.473195 16 1 0 -2.119213 1.255403 0.472026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337541 0.000000 3 C 1.466563 2.484485 0.000000 4 C 2.484486 2.989066 1.337539 0.000000 5 H 2.135600 1.082015 2.788954 2.780015 0.000000 6 H 2.129635 1.079727 3.475601 4.067246 1.805068 7 H 3.475601 4.067250 2.129633 1.079726 3.813715 8 H 2.788965 2.780017 2.135602 1.082014 2.193907 9 H 2.164902 3.403991 1.093426 2.114596 3.850632 10 H 1.093425 2.114599 2.164903 3.403987 3.099144 11 C 3.316355 3.327801 3.008538 2.665587 3.102902 12 H 3.445630 3.844365 2.860749 2.694549 3.828108 13 C 3.008068 2.665162 3.316633 3.328645 2.591469 14 H 2.860500 2.695147 3.445525 3.844737 3.023734 15 H 3.984943 3.864628 3.490297 2.719998 3.349838 16 H 3.489587 2.719150 3.985404 3.866118 2.385540 6 7 8 9 10 6 H 0.000000 7 H 5.144315 0.000000 8 H 3.813710 1.805060 0.000000 9 H 4.291789 2.484575 3.099144 0.000000 10 H 2.484578 4.291780 3.850641 2.380549 0.000000 11 C 4.077463 3.129796 2.591134 3.681977 4.088575 12 H 4.640545 2.931810 3.022411 3.223082 4.046558 13 C 3.128875 4.078562 3.103813 4.088832 3.681023 14 H 2.932254 4.640889 3.828858 4.046137 3.222120 15 H 4.674048 2.979233 2.385072 4.231022 4.889050 16 H 2.977365 4.675945 3.351674 4.889396 4.229593 11 12 13 14 15 11 C 0.000000 12 H 1.081931 0.000000 13 C 1.329127 2.124550 0.000000 14 H 2.124551 2.515291 1.081930 0.000000 15 H 1.081033 1.805692 2.126882 3.099941 0.000000 16 H 2.126885 3.099944 1.081037 1.805691 2.524210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510998 3.0764563 2.0731304 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 139.6073242450 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000237 0.000001 0.000025 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790438938324E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.001371126 0.000096283 0.000300506 2 6 0.005508431 0.001331846 0.002101005 3 6 0.001368948 -0.000086613 0.000298470 4 6 0.005513274 -0.001292298 0.002098109 5 1 0.000334053 0.000193184 0.000124671 6 1 0.000800196 0.000100777 0.000291111 7 1 0.000800259 -0.000095038 0.000290755 8 1 0.000335290 -0.000190751 0.000124523 9 1 0.000063846 0.000049130 -0.000045423 10 1 0.000064708 -0.000048656 -0.000045096 11 6 -0.007036394 0.000003104 -0.002424918 12 1 -0.000462556 -0.000005058 -0.000140872 13 6 -0.007036616 -0.000053493 -0.002426425 14 1 -0.000462763 0.000001599 -0.000141193 15 1 -0.000581041 -0.000006981 -0.000202567 16 1 -0.000580760 0.000002967 -0.000202657 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036616 RMS 0.001993661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91867 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254742 0.737885 -0.270282 2 6 0 0.600468 1.499608 0.612818 3 6 0 1.260142 -0.729043 -0.270597 4 6 0 0.611366 -1.495946 0.612073 5 1 0 0.058658 1.102270 1.460704 6 1 0 0.573894 2.577622 0.557482 7 1 0 0.592731 -2.574102 0.556262 8 1 0 0.066526 -1.102986 1.460057 9 1 0 1.821920 -1.182159 -1.092259 10 1 0 1.813044 1.195478 -1.091831 11 6 0 -1.769598 -0.670359 -0.358432 12 1 0 -1.415582 -1.262948 -1.191497 13 6 0 -1.774040 0.658498 -0.359042 14 1 0 -1.423971 1.252678 -1.192641 15 1 0 -2.129330 -1.268979 0.466657 16 1 0 -2.137803 1.255460 0.465485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337222 0.000000 3 C 1.466937 2.486459 0.000000 4 C 2.486460 2.995575 1.337220 0.000000 5 H 2.135347 1.081825 2.791894 2.788618 0.000000 6 H 2.129174 1.079760 3.477166 4.074106 1.804976 7 H 3.477166 4.074110 2.129172 1.079760 3.823475 8 H 2.791905 2.788621 2.135349 1.081824 2.205271 9 H 2.164233 3.404571 1.093635 2.113919 3.852963 10 H 1.093634 2.113921 2.164233 3.404568 3.098708 11 C 3.337298 3.356978 3.031582 2.700456 3.129535 12 H 3.461589 3.866747 2.879690 2.723173 3.847312 13 C 3.031122 2.700049 3.337567 3.357805 2.620532 14 H 2.879455 2.723786 3.461480 3.867108 3.043198 15 H 4.002814 3.890789 3.510498 2.753919 3.376129 16 H 3.509786 2.753079 4.003261 3.892255 2.416272 6 7 8 9 10 6 H 0.000000 7 H 5.151758 0.000000 8 H 3.823472 1.804970 0.000000 9 H 4.291289 2.483150 3.098708 0.000000 10 H 2.483153 4.291282 3.852972 2.377653 0.000000 11 C 4.108556 3.168833 2.620195 3.701276 4.105429 12 H 4.665503 2.967677 3.041869 3.240030 4.059288 13 C 3.167940 4.109633 3.130436 4.105673 3.700338 14 H 2.968143 4.665832 3.848056 4.058856 3.239090 15 H 4.702340 3.020098 2.415819 4.248545 4.903544 16 H 3.018257 4.704211 3.377944 4.903871 4.247119 11 12 13 14 15 11 C 0.000000 12 H 1.081891 0.000000 13 C 1.328864 2.124483 0.000000 14 H 2.124484 2.515640 1.081890 0.000000 15 H 1.080983 1.805255 2.126776 3.099928 0.000000 16 H 2.126779 3.099931 1.080986 1.805255 2.524453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364135 3.0231209 2.0476519 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 139.2799197610 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779908928761E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 0.001356457 0.000071603 0.000288741 2 6 0.004727608 0.000997152 0.001773795 3 6 0.001354581 -0.000062009 0.000287036 4 6 0.004730889 -0.000963261 0.001771447 5 1 0.000314359 0.000149488 0.000122549 6 1 0.000659175 0.000070792 0.000236289 7 1 0.000659103 -0.000066081 0.000235981 8 1 0.000315311 -0.000147203 0.000122434 9 1 0.000059874 0.000037953 -0.000038300 10 1 0.000060577 -0.000037508 -0.000038022 11 6 -0.006177667 -0.000004911 -0.002078167 12 1 -0.000412648 -0.000003516 -0.000122492 13 6 -0.006177458 -0.000039284 -0.002079381 14 1 -0.000412746 0.000000429 -0.000122753 15 1 -0.000528837 -0.000004846 -0.000179536 16 1 -0.000528579 0.000001201 -0.000179620 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177667 RMS 0.001732206 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508494 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.17995 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259222 0.738048 -0.269416 2 6 0 0.614880 1.502416 0.618276 3 6 0 1.264616 -0.729174 -0.269736 4 6 0 0.625786 -1.498651 0.617524 5 1 0 0.070330 1.107279 1.465224 6 1 0 0.597173 2.580790 0.565827 7 1 0 0.616012 -2.577102 0.564596 8 1 0 0.078230 -1.107910 1.464573 9 1 0 1.824296 -1.180889 -1.093843 10 1 0 1.815444 1.194226 -1.093404 11 6 0 -1.788734 -0.670318 -0.364770 12 1 0 -1.430601 -1.263155 -1.195853 13 6 0 -1.793174 0.658320 -0.365383 14 1 0 -1.438993 1.252771 -1.197006 15 1 0 -2.148782 -1.269120 0.459998 16 1 0 -2.157244 1.255467 0.458822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336949 0.000000 3 C 1.467232 2.488115 0.000000 4 C 2.488117 3.001087 1.336948 0.000000 5 H 2.135128 1.081660 2.794453 2.796068 0.000000 6 H 2.128765 1.079794 3.478435 4.079869 1.804913 7 H 3.478435 4.079871 2.128763 1.079793 3.831914 8 H 2.794463 2.796071 2.135130 1.081660 2.215204 9 H 2.163633 3.405021 1.093819 2.113333 3.854988 10 H 1.093818 2.113335 2.163633 3.405018 3.098316 11 C 3.358961 3.385928 3.055395 2.735131 3.156714 12 H 3.478253 3.888886 2.899486 2.751821 3.866921 13 C 3.054945 2.734740 3.359221 3.386738 2.650534 14 H 2.899263 2.752447 3.478137 3.889235 3.063770 15 H 4.021847 3.917179 3.532044 2.788498 3.403265 16 H 3.531330 2.787665 4.022278 3.918623 2.448854 6 7 8 9 10 6 H 0.000000 7 H 5.157926 0.000000 8 H 3.831913 1.804908 0.000000 9 H 4.290753 2.481890 3.098316 0.000000 10 H 2.481893 4.290747 3.854996 2.375131 0.000000 11 C 4.138630 3.206610 2.650195 3.721050 4.122806 12 H 4.689487 3.002376 3.062439 3.257533 4.072594 13 C 3.205745 4.139685 3.157603 4.123036 3.720125 14 H 3.002863 4.689799 3.867658 4.072149 3.256612 15 H 4.730040 3.060366 2.448416 4.267030 4.918965 16 H 3.058552 4.731884 3.405059 4.919274 4.265607 11 12 13 14 15 11 C 0.000000 12 H 1.081857 0.000000 13 C 1.328645 2.124430 0.000000 14 H 2.124431 2.515940 1.081856 0.000000 15 H 1.080944 1.804899 2.126673 3.099903 0.000000 16 H 2.126676 3.099906 1.080947 1.804898 2.524602 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234946 2.9701195 2.0224157 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 138.9562292431 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000117 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770788035706E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=4.68D-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=2.91D-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 0.001329279 0.000053305 0.000270558 2 6 0.004028878 0.000715539 0.001486923 3 6 0.001327665 -0.000043876 0.000269137 4 6 0.004030803 -0.000686687 0.001485024 5 1 0.000290880 0.000110147 0.000116490 6 1 0.000535233 0.000047749 0.000190487 7 1 0.000535074 -0.000043935 0.000190226 8 1 0.000291568 -0.000108039 0.000116399 9 1 0.000057098 0.000028129 -0.000031499 10 1 0.000057662 -0.000027704 -0.000031265 11 6 -0.005400498 -0.000009716 -0.001768032 12 1 -0.000364780 -0.000002328 -0.000104659 13 6 -0.005400009 -0.000028898 -0.001769023 14 1 -0.000364797 -0.000000405 -0.000104869 15 1 -0.000477145 -0.000003276 -0.000157908 16 1 -0.000476911 -0.000000006 -0.000157987 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400498 RMS 0.001498708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463966 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.44123 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264279 0.738181 -0.268483 2 6 0 0.629068 1.504701 0.623572 3 6 0 1.269667 -0.729272 -0.268808 4 6 0 0.639979 -1.500834 0.622814 5 1 0 0.082753 1.111455 1.470085 6 1 0 0.618956 2.583323 0.573626 7 1 0 0.637793 -2.579478 0.572383 8 1 0 0.090679 -1.111996 1.469430 9 1 0 1.826954 -1.179830 -1.095373 10 1 0 1.818125 1.193186 -1.094924 11 6 0 -1.808091 -0.670295 -0.370998 12 1 0 -1.445907 -1.263342 -1.200137 13 6 0 -1.812529 0.658160 -0.371615 14 1 0 -1.454300 1.252844 -1.201298 15 1 0 -2.169047 -1.269226 0.453243 16 1 0 -2.177497 1.255433 0.452064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336716 0.000000 3 C 1.467463 2.489447 0.000000 4 C 2.489448 3.005555 1.336715 0.000000 5 H 2.134938 1.081520 2.796568 2.802218 0.000000 6 H 2.128412 1.079825 3.479426 4.084507 1.804868 7 H 3.479426 4.084510 2.128411 1.079825 3.838871 8 H 2.796576 2.802221 2.134939 1.081520 2.223465 9 H 2.163126 3.405350 1.093975 2.112847 3.856657 10 H 1.093974 2.112849 2.163127 3.405348 3.097978 11 C 3.381387 3.414604 3.080019 2.769567 3.184260 12 H 3.495595 3.910690 2.920094 2.780372 3.886714 13 C 3.079576 2.769191 3.381637 3.415397 2.681311 14 H 2.919879 2.781007 3.495471 3.911026 3.085257 15 H 4.042066 3.943745 3.554949 2.823654 3.431066 16 H 3.554232 2.822827 4.042481 3.945166 2.483108 6 7 8 9 10 6 H 0.000000 7 H 5.162836 0.000000 8 H 3.838870 1.804863 0.000000 9 H 4.290237 2.480833 3.097979 0.000000 10 H 2.480836 4.290233 3.856663 2.373032 0.000000 11 C 4.167601 3.243038 2.680971 3.741377 4.140782 12 H 4.712401 3.035761 3.083925 3.275603 4.086503 13 C 3.242198 4.168634 3.185137 4.140998 3.740465 14 H 3.036267 4.712694 3.887443 4.086043 3.274697 15 H 4.757056 3.099888 2.482684 4.286517 4.935365 16 H 3.098099 4.758874 3.432838 4.935656 4.285096 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 C 1.328463 2.124389 0.000000 14 H 2.124389 2.516200 1.081828 0.000000 15 H 1.080916 1.804613 2.126572 3.099871 0.000000 16 H 2.126575 3.099874 1.080918 1.804612 2.524674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123873 2.9175139 1.9974416 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 138.6368319103 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762920536732E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=8.84D-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 0.001288244 0.000039609 0.000248034 2 6 0.003410360 0.000486158 0.001237332 3 6 0.001286864 -0.000030443 0.000246857 4 6 0.003411164 -0.000461753 0.001235796 5 1 0.000264387 0.000076425 0.000107131 6 1 0.000429518 0.000030500 0.000153136 7 1 0.000429308 -0.000027450 0.000152915 8 1 0.000264847 -0.000074511 0.000107063 9 1 0.000055647 0.000019819 -0.000024821 10 1 0.000056094 -0.000019406 -0.000024629 11 6 -0.004701628 -0.000012365 -0.001493041 12 1 -0.000319750 -0.000001391 -0.000087803 13 6 -0.004700975 -0.000021251 -0.001493855 14 1 -0.000319712 -0.000001008 -0.000087972 15 1 -0.000427288 -0.000002124 -0.000138035 16 1 -0.000427080 -0.000000809 -0.000138107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701628 RMS 0.001291831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400954 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70251 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269941 0.738291 -0.267493 2 6 0 0.642997 1.506457 0.628689 3 6 0 1.275323 -0.729342 -0.267823 4 6 0 0.653909 -1.502490 0.627924 5 1 0 0.095772 1.114723 1.475167 6 1 0 0.639204 2.585246 0.580929 7 1 0 0.658034 -2.581256 0.579675 8 1 0 0.103717 -1.115170 1.474509 9 1 0 1.830001 -1.178995 -1.096797 10 1 0 1.821193 1.192374 -1.096338 11 6 0 -1.827663 -0.670288 -0.377095 12 1 0 -1.461427 -1.263514 -1.204293 13 6 0 -1.832097 0.658013 -0.377715 14 1 0 -1.469817 1.252899 -1.205462 15 1 0 -2.190091 -1.269303 0.446413 16 1 0 -2.198530 1.255366 0.445230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336518 0.000000 3 C 1.467643 2.490455 0.000000 4 C 2.490456 3.008967 1.336517 0.000000 5 H 2.134770 1.081405 2.798202 2.806981 0.000000 6 H 2.128119 1.079852 3.480161 4.088033 1.804831 7 H 3.480161 4.088034 2.128118 1.079852 3.844257 8 H 2.798209 2.806984 2.134771 1.081404 2.229908 9 H 2.162730 3.405574 1.094100 2.112464 3.857939 10 H 1.094099 2.112466 2.162730 3.405572 3.097700 11 C 3.404594 3.442960 3.105471 2.803716 3.211968 12 H 3.513572 3.932068 2.941448 2.808696 3.906454 13 C 3.105034 2.803354 3.404833 3.443735 2.712643 14 H 2.941238 2.809338 3.513437 3.932389 3.107399 15 H 4.063487 3.970448 3.579216 2.859311 3.459348 16 H 3.578496 2.858492 4.063886 3.971846 2.518803 6 7 8 9 10 6 H 0.000000 7 H 5.166537 0.000000 8 H 3.844257 1.804828 0.000000 9 H 4.289787 2.480001 3.097700 0.000000 10 H 2.480003 4.289784 3.857945 2.371385 0.000000 11 C 4.195443 3.278093 2.712302 3.762348 4.159443 12 H 4.734197 3.067752 3.106068 3.294267 4.101052 13 C 3.277278 4.196452 3.212831 4.159644 3.761447 14 H 3.068275 4.734470 3.907173 4.100575 3.293375 15 H 4.783362 3.138598 2.518391 4.307064 4.952811 16 H 3.136834 4.785155 3.461097 4.953082 4.305644 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 C 1.328309 2.124357 0.000000 14 H 2.124357 2.516427 1.081804 0.000000 15 H 1.080897 1.804388 2.126475 3.099837 0.000000 16 H 2.126477 3.099839 1.080899 1.804387 2.524684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030984 2.8653894 1.9727463 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 138.3222512412 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756157945760E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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 0.001233449 0.000029256 0.000223650 2 6 0.002869006 0.000307108 0.001021498 3 6 0.001232267 -0.000020455 0.000222682 4 6 0.002868946 -0.000286583 0.001020253 5 1 0.000235885 0.000049088 0.000095337 6 1 0.000341800 0.000017955 0.000123117 7 1 0.000341562 -0.000015534 0.000122932 8 1 0.000236156 -0.000047382 0.000095283 9 1 0.000055371 0.000013118 -0.000018303 10 1 0.000055717 -0.000012709 -0.000018146 11 6 -0.004077296 -0.000013624 -0.001251396 12 1 -0.000277998 -0.000000620 -0.000072158 13 6 -0.004076567 -0.000015538 -0.001252075 14 1 -0.000277924 -0.000001472 -0.000072294 15 1 -0.000380279 -0.000001265 -0.000120157 16 1 -0.000380096 -0.000001342 -0.000120223 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077296 RMS 0.001109891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335232 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96378 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276220 0.738384 -0.266451 2 6 0 0.656635 1.507702 0.633601 3 6 0 1.281596 -0.729389 -0.266785 4 6 0 0.667545 -1.503638 0.632830 5 1 0 0.109188 1.117072 1.480327 6 1 0 0.657957 2.586604 0.587790 7 1 0 0.676777 -2.582481 0.586526 8 1 0 0.117145 -1.117422 1.479666 9 1 0 1.833559 -1.178385 -1.098048 10 1 0 1.824768 1.191790 -1.097580 11 6 0 -1.847434 -0.670294 -0.383035 12 1 0 -1.477071 -1.263672 -1.208260 13 6 0 -1.851864 0.657877 -0.383658 14 1 0 -1.485458 1.252939 -1.209436 15 1 0 -2.211896 -1.269360 0.439523 16 1 0 -2.220322 1.255273 0.438336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 1.467782 2.491153 0.000000 4 C 2.491155 3.011359 1.336348 0.000000 5 H 2.134620 1.081312 2.799349 2.810362 0.000000 6 H 2.127886 1.079876 3.480666 4.090501 1.804798 7 H 3.480666 4.090503 2.127885 1.079875 3.848081 8 H 2.799355 2.810364 2.134621 1.081311 2.234508 9 H 2.162449 3.405705 1.094194 2.112183 3.858834 10 H 1.094193 2.112185 2.162449 3.405704 3.097484 11 C 3.428582 3.470961 3.131746 2.837528 3.239624 12 H 3.532116 3.952931 2.963457 2.836649 3.925896 13 C 3.131314 2.837178 3.428810 3.471717 2.744271 14 H 2.963250 2.837297 3.531969 3.953237 3.129885 15 H 4.086121 3.997275 3.604847 2.895416 3.487945 16 H 3.604123 2.894603 4.086503 3.998649 2.555672 6 7 8 9 10 6 H 0.000000 7 H 5.169119 0.000000 8 H 3.848081 1.804795 0.000000 9 H 4.289434 2.479399 3.097484 0.000000 10 H 2.479401 4.289431 3.858838 2.370192 0.000000 11 C 4.222188 3.311819 2.743930 3.784060 4.178876 12 H 4.754869 3.098318 3.128556 3.313562 4.116272 13 C 3.311027 4.223174 3.240472 4.179062 3.783170 14 H 3.098858 4.755121 3.926604 4.115777 3.312680 15 H 4.809002 3.176527 2.555272 4.328754 4.971379 16 H 3.174787 4.810769 3.489671 4.971632 4.327335 11 12 13 14 15 11 C 0.000000 12 H 1.081787 0.000000 13 C 1.328179 2.124333 0.000000 14 H 2.124333 2.516625 1.081786 0.000000 15 H 1.080886 1.804214 2.126381 3.099802 0.000000 16 H 2.126383 3.099804 1.080888 1.804213 2.524648 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955821 2.8138472 1.9483367 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 138.0128707092 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750361997735E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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=9.43D-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 0.001166458 0.000021384 0.000199842 2 6 0.002400386 0.000174919 0.000835629 3 6 0.001165456 -0.000013041 0.000199058 4 6 0.002399710 -0.000157745 0.000834616 5 1 0.000206525 0.000028339 0.000082115 6 1 0.000270738 0.000009179 0.000099028 7 1 0.000270494 -0.000007265 0.000098876 8 1 0.000206651 -0.000026849 0.000082069 9 1 0.000055904 0.000008012 -0.000012129 10 1 0.000056167 -0.000007601 -0.000012005 11 6 -0.003523212 -0.000014057 -0.001040961 12 1 -0.000239696 0.000000057 -0.000057793 13 6 -0.003522473 -0.000011159 -0.001041535 14 1 -0.000239601 -0.000001865 -0.000057902 15 1 -0.000336835 -0.000000587 -0.000104424 16 1 -0.000336673 -0.000001720 -0.000104484 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523212 RMS 0.000950908 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280083 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22506 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283113 0.738462 -0.265353 2 6 0 0.669955 1.508484 0.638278 3 6 0 1.288484 -0.729418 -0.265691 4 6 0 0.680860 -1.504325 0.637502 5 1 0 0.122779 1.118560 1.485412 6 1 0 0.675322 2.587466 0.594244 7 1 0 0.694127 -2.583218 0.592969 8 1 0 0.130742 -1.118811 1.484748 9 1 0 1.837759 -1.177985 -1.099051 10 1 0 1.828984 1.191420 -1.098574 11 6 0 -1.867387 -0.670310 -0.388793 12 1 0 -1.492735 -1.263818 -1.211967 13 6 0 -1.871813 0.657751 -0.389419 14 1 0 -1.501116 1.252966 -1.213151 15 1 0 -2.234463 -1.269403 0.432577 16 1 0 -2.242876 1.255161 0.431386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336207 0.000000 3 C 1.467890 2.491575 0.000000 4 C 2.491576 3.012829 1.336206 0.000000 5 H 2.134486 1.081239 2.800045 2.812459 0.000000 6 H 2.127707 1.079894 3.480974 4.092023 1.804763 7 H 3.480974 4.092025 2.127706 1.079894 3.850461 8 H 2.800050 2.812462 2.134486 1.081239 2.237385 9 H 2.162279 3.405759 1.094260 2.111997 3.859368 10 H 1.094259 2.111998 2.162280 3.405759 3.097326 11 C 3.453336 3.498589 3.158824 2.870963 3.267027 12 H 3.551132 3.973197 2.986000 2.864070 3.944802 13 C 3.158396 2.870626 3.453551 3.499325 2.775920 14 H 2.985794 2.864722 3.550970 3.973486 3.152355 15 H 4.109984 4.024253 3.631847 2.931943 3.516734 16 H 3.631119 2.931137 4.110349 4.025603 2.593445 6 7 8 9 10 6 H 0.000000 7 H 5.170719 0.000000 8 H 3.850462 1.804761 0.000000 9 H 4.289188 2.479013 3.097326 0.000000 10 H 2.479015 4.289186 3.859372 2.369421 0.000000 11 C 4.247922 3.344313 2.775577 3.806614 4.199165 12 H 4.774439 3.127456 3.151028 3.333513 4.132175 13 C 3.343544 4.248884 3.267858 4.199336 3.805732 14 H 3.128011 4.774670 3.945497 4.131661 3.332639 15 H 4.834090 3.213795 2.593055 4.351693 4.991159 16 H 3.212077 4.835830 3.518434 4.991395 4.350274 11 12 13 14 15 11 C 0.000000 12 H 1.081773 0.000000 13 C 1.328069 2.124315 0.000000 14 H 2.124314 2.516798 1.081772 0.000000 15 H 1.080882 1.804083 2.126291 3.099768 0.000000 16 H 2.126294 3.099770 1.080883 1.804083 2.524578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897326 2.7629955 1.9242048 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 137.7088649157 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745406624937E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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=9.59D-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 0.001090018 0.000015379 0.000178491 2 6 0.001998741 0.000084294 0.000676018 3 6 0.001089173 -0.000007566 0.000177864 4 6 0.001997686 -0.000069988 0.000675186 5 1 0.000177467 0.000013820 0.000068481 6 1 0.000214237 0.000003404 0.000079454 7 1 0.000213999 -0.000001891 0.000079328 8 1 0.000177491 -0.000012540 0.000068440 9 1 0.000056798 0.000004384 -0.000006532 10 1 0.000056993 -0.000003968 -0.000006436 11 6 -0.003034547 -0.000014076 -0.000859273 12 1 -0.000204844 0.000000704 -0.000044643 13 6 -0.003033840 -0.000007663 -0.000859764 14 1 -0.000204738 -0.000002255 -0.000044729 15 1 -0.000297388 0.000000012 -0.000090915 16 1 -0.000297246 -0.000002047 -0.000090969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034547 RMS 0.000812713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248358 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48634 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290612 0.738530 -0.264189 2 6 0 0.682937 1.508879 0.642683 3 6 0 1.295976 -0.729432 -0.264531 4 6 0 0.693834 -1.504627 0.641902 5 1 0 0.136315 1.119313 1.490269 6 1 0 0.691445 2.587921 0.600294 7 1 0 0.710234 -2.583558 0.599008 8 1 0 0.144276 -1.119466 1.489602 9 1 0 1.842731 -1.177762 -1.099728 10 1 0 1.833969 1.191233 -1.099244 11 6 0 -1.887505 -0.670335 -0.394342 12 1 0 -1.508286 -1.263953 -1.215331 13 6 0 -1.891924 0.657632 -0.394972 14 1 0 -1.516660 1.252982 -1.216522 15 1 0 -2.257826 -1.269437 0.425564 16 1 0 -2.266227 1.255034 0.424368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336086 0.000000 3 C 1.467972 2.491765 0.000000 4 C 2.491766 3.013526 1.336085 0.000000 5 H 2.134366 1.081184 2.800356 2.813470 0.000000 6 H 2.127576 1.079907 3.481122 4.092760 1.804726 7 H 3.481123 4.092761 2.127575 1.079907 3.851620 8 H 2.800360 2.813472 2.134367 1.081184 2.238793 9 H 2.162206 3.405754 1.094301 2.111890 3.859597 10 H 1.094300 2.111891 2.162206 3.405754 3.097221 11 C 3.478831 3.525843 3.186674 2.903990 3.294001 12 H 3.570495 3.992778 3.008923 2.890774 3.962946 13 C 3.186249 2.903664 3.479033 3.526559 2.807318 14 H 3.008716 2.891428 3.570318 3.993048 3.174415 15 H 4.135107 4.051453 3.660239 2.968908 3.545650 16 H 3.659507 2.968109 4.135455 4.052779 2.631876 6 7 8 9 10 6 H 0.000000 7 H 5.171513 0.000000 8 H 3.851620 1.804724 0.000000 9 H 4.289044 2.478814 3.097221 0.000000 10 H 2.478815 4.289043 3.859600 2.369011 0.000000 11 C 4.272764 3.375709 2.806973 3.830106 4.220390 12 H 4.792936 3.155157 3.173090 3.354118 4.148745 13 C 3.374962 4.273702 3.294815 4.220545 3.829231 14 H 3.155726 4.793145 3.963625 4.148212 3.353250 15 H 4.858801 3.250596 2.631495 4.376013 5.012258 16 H 3.248902 4.860515 3.547323 5.012475 4.374595 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 C 1.327974 2.124301 0.000000 14 H 2.124301 2.516949 1.081762 0.000000 15 H 1.080883 1.803990 2.126208 3.099738 0.000000 16 H 2.126210 3.099740 1.080885 1.803989 2.524486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853889 2.7129396 1.9003274 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 137.4101810338 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741178791763E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 0.001007557 0.000010755 0.000160540 2 6 0.001657313 0.000028231 0.000539349 3 6 0.001006852 -0.000003523 0.000160047 4 6 0.001656076 -0.000016358 0.000538656 5 1 0.000149711 0.000004686 0.000055293 6 1 0.000169857 -0.000000015 0.000063219 7 1 0.000169635 0.000001213 0.000063115 8 1 0.000149668 -0.000003606 0.000055255 9 1 0.000057638 0.000002021 -0.000001685 10 1 0.000057778 -0.000001602 -0.000001614 11 6 -0.002606075 -0.000013992 -0.000703619 12 1 -0.000173326 0.000001397 -0.000032533 13 6 -0.002605417 -0.000004698 -0.000704041 14 1 -0.000173217 -0.000002716 -0.000032602 15 1 -0.000262089 0.000000626 -0.000079667 16 1 -0.000261964 -0.000002419 -0.000079715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606075 RMS 0.000693092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261902 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.74762 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298700 0.738591 -0.262939 2 6 0 0.695565 1.508983 0.646772 3 6 0 1.304059 -0.729435 -0.263285 4 6 0 0.706451 -1.504641 0.645985 5 1 0 0.149570 1.119508 1.494751 6 1 0 0.706490 2.588072 0.605905 7 1 0 0.725260 -2.583601 0.604610 8 1 0 0.157525 -1.119565 1.494081 9 1 0 1.848600 -1.177674 -1.100004 10 1 0 1.839850 1.191187 -1.099513 11 6 0 -1.907767 -0.670368 -0.399656 12 1 0 -1.523559 -1.264076 -1.218250 13 6 0 -1.912182 0.657519 -0.400289 14 1 0 -1.531924 1.252988 -1.219448 15 1 0 -2.282063 -1.269468 0.418454 16 1 0 -2.290451 1.254898 0.417253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 1.468035 2.491784 0.000000 4 C 2.491784 3.013644 1.335983 0.000000 5 H 2.134262 1.081143 2.800379 2.813659 0.000000 6 H 2.127483 1.079917 3.481154 4.092909 1.804685 7 H 3.481154 4.092910 2.127482 1.079917 3.851855 8 H 2.800382 2.813660 2.134262 1.081143 2.239087 9 H 2.162206 3.405707 1.094323 2.111845 3.859599 10 H 1.094322 2.111846 2.162207 3.405707 3.097158 11 C 3.505038 3.552734 3.215263 2.936582 3.320402 12 H 3.590047 4.011568 3.032033 2.916537 3.980101 13 C 3.214840 2.936268 3.505227 3.553429 2.838209 14 H 3.031822 2.917193 3.589854 4.011817 3.195640 15 H 4.161545 4.078993 3.690078 3.006375 3.574697 16 H 3.689342 3.005583 4.161876 4.080294 2.670774 6 7 8 9 10 6 H 0.000000 7 H 5.171707 0.000000 8 H 3.851855 1.804684 0.000000 9 H 4.288983 2.478757 3.097158 0.000000 10 H 2.478758 4.288982 3.859600 2.368877 0.000000 11 C 4.296850 3.406148 2.837860 3.854627 4.242619 12 H 4.810374 3.181376 3.194318 3.375338 4.165925 13 C 3.405422 4.297764 3.321197 4.242760 3.853759 14 H 3.181959 4.810559 3.980764 4.165373 3.374473 15 H 4.883359 3.287186 2.670399 4.401877 5.034800 16 H 3.285513 4.885048 3.576342 5.035000 4.400457 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 C 1.327894 2.124291 0.000000 14 H 2.124291 2.517078 1.081758 0.000000 15 H 1.080890 1.803928 2.126130 3.099712 0.000000 16 H 2.126132 3.099714 1.080891 1.803928 2.524381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823541 2.6637772 1.8766706 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 137.1165989850 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737578275326E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.73D-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 0.000922638 0.000007172 0.000145971 2 6 0.001368825 -0.000001417 0.000422847 3 6 0.000922062 -0.000000542 0.000145594 4 6 0.001367555 0.000011237 0.000422258 5 1 0.000124005 -0.000000236 0.000043150 6 1 0.000135172 -0.000001672 0.000049520 7 1 0.000134975 0.000002626 0.000049435 8 1 0.000123926 0.000001131 0.000043112 9 1 0.000058125 0.000000652 0.000002323 10 1 0.000058221 -0.000000232 0.000002375 11 6 -0.002232276 -0.000014064 -0.000571145 12 1 -0.000145008 0.000002229 -0.000021195 13 6 -0.002231687 -0.000001967 -0.000571513 14 1 -0.000144898 -0.000003336 -0.000021251 15 1 -0.000230873 0.000001369 -0.000070720 16 1 -0.000230763 -0.000002949 -0.000070760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232276 RMS 0.000589912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394230 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00890 # 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 1.307364 0.738646 -0.261580 2 6 0 0.707821 1.508899 0.650494 3 6 0 1.312718 -0.729428 -0.261928 4 6 0 0.718696 -1.504468 0.649701 5 1 0 0.162332 1.119341 1.498723 6 1 0 0.720612 2.588026 0.611016 7 1 0 0.739362 -2.583454 0.609712 8 1 0 0.170277 -1.119306 1.498048 9 1 0 1.855485 -1.177672 -1.099809 10 1 0 1.846743 1.191235 -1.099312 11 6 0 -1.928157 -0.670406 -0.404704 12 1 0 -1.538346 -1.264187 -1.220593 13 6 0 -1.932565 0.657411 -0.405340 14 1 0 -1.546702 1.252985 -1.221798 15 1 0 -2.307295 -1.269499 0.411193 16 1 0 -2.315670 1.254756 0.409987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 1.468084 2.491691 0.000000 4 C 2.491691 3.013387 1.335896 0.000000 5 H 2.134173 1.081114 2.800219 2.813318 0.000000 6 H 2.127418 1.079925 3.481109 4.092678 1.804643 7 H 3.481110 4.092678 2.127418 1.079925 3.851493 8 H 2.800222 2.813319 2.134173 1.081114 2.238661 9 H 2.162254 3.405636 1.094332 2.111840 3.859457 10 H 1.094332 2.111841 2.162254 3.405636 3.097127 11 C 3.531927 3.579273 3.244555 2.968713 3.346098 12 H 3.609586 4.029421 3.055089 2.941083 3.996022 13 C 3.244134 2.968410 3.532103 3.579946 2.868349 14 H 3.054874 2.941741 3.609375 4.029650 3.215570 15 H 4.189395 4.107029 3.721459 3.044456 3.603933 16 H 3.720719 3.043671 4.189708 4.108304 2.710014 6 7 8 9 10 6 H 0.000000 7 H 5.171515 0.000000 8 H 3.851493 1.804642 0.000000 9 H 4.288979 2.478793 3.097127 0.000000 10 H 2.478793 4.288978 3.859458 2.368924 0.000000 11 C 4.320306 3.435761 2.867996 3.880262 4.265918 12 H 4.826720 3.206000 3.214248 3.397081 4.183614 13 C 3.435055 4.321196 3.346872 4.266045 3.879398 14 H 3.206595 4.826881 3.996666 4.183043 3.396216 15 H 4.908019 3.323854 2.709644 4.429480 5.058939 16 H 3.322203 4.909682 3.605548 5.059123 4.428058 11 12 13 14 15 11 C 0.000000 12 H 1.081760 0.000000 13 C 1.327824 2.124284 0.000000 14 H 2.124284 2.517186 1.081759 0.000000 15 H 1.080901 1.803895 2.126060 3.099691 0.000000 16 H 2.126061 3.099693 1.080902 1.803895 2.524269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804287 2.6155973 1.8532004 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 136.8278667867 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734516690902E-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=1.34D-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 0.000838509 0.000004396 0.000134051 2 6 0.001126042 -0.000013037 0.000324242 3 6 0.000838041 0.000001632 0.000133768 4 6 0.001124844 0.000021131 0.000323734 5 1 0.000100813 -0.000002239 0.000032352 6 1 0.000108014 -0.000002134 0.000037913 7 1 0.000107841 0.000002898 0.000037842 8 1 0.000100718 0.000002968 0.000032313 9 1 0.000058096 -0.000000015 0.000005516 10 1 0.000058159 0.000000432 0.000005550 11 6 -0.001907652 -0.000014551 -0.000459010 12 1 -0.000119768 0.000003327 -0.000010257 13 6 -0.001907141 0.000000832 -0.000459333 14 1 -0.000119660 -0.000004247 -0.000010300 15 1 -0.000203479 0.000002386 -0.000064174 16 1 -0.000203377 -0.000003780 -0.000064208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907652 RMS 0.000501220 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828733 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27017 # 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 1.316593 0.738698 -0.260087 2 6 0 0.719683 1.508720 0.653798 3 6 0 1.321942 -0.729414 -0.260438 4 6 0 0.730544 -1.504204 0.652999 5 1 0 0.174396 1.118996 1.502054 6 1 0 0.733936 2.587879 0.615556 7 1 0 0.752665 -2.583212 0.614243 8 1 0 0.182327 -1.118872 1.501374 9 1 0 1.863496 -1.177714 -1.099076 10 1 0 1.854761 1.191334 -1.098575 11 6 0 -1.948650 -0.670450 -0.409452 12 1 0 -1.552380 -1.264285 -1.222194 13 6 0 -1.953052 0.657307 -0.410092 14 1 0 -1.560726 1.252973 -1.223406 15 1 0 -2.333701 -1.269534 0.403698 16 1 0 -2.342063 1.254609 0.402485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335822 0.000000 3 C 1.468121 2.491542 0.000000 4 C 2.491543 3.012943 1.335821 0.000000 5 H 2.134099 1.081093 2.799974 2.812716 0.000000 6 H 2.127372 1.079931 3.481027 4.092255 1.804600 7 H 3.481027 4.092256 2.127372 1.079931 3.850837 8 H 2.799976 2.812716 2.134099 1.081093 2.237881 9 H 2.162323 3.405554 1.094334 2.111858 3.859250 10 H 1.094334 2.111858 2.162323 3.405554 3.097116 11 C 3.559468 3.605451 3.274515 3.000338 3.370948 12 H 3.628856 4.046130 3.077789 2.964060 4.010400 13 C 3.274095 3.000045 3.559631 3.606102 2.897497 14 H 3.077568 2.964719 3.628627 4.046336 3.233686 15 H 4.218797 4.135746 3.754534 3.083312 3.633457 16 H 3.753789 3.082534 4.219093 4.136994 2.749547 6 7 8 9 10 6 H 0.000000 7 H 5.171125 0.000000 8 H 3.850837 1.804599 0.000000 9 H 4.289005 2.478877 3.097116 0.000000 10 H 2.478877 4.289004 3.859251 2.369065 0.000000 11 C 4.343226 3.464638 2.897137 3.907090 4.290345 12 H 4.841873 3.228824 3.232364 3.419190 4.201661 13 C 3.463952 4.344091 3.371699 4.290459 3.906230 14 H 3.229431 4.842009 4.011023 4.201071 3.418323 15 H 4.933043 3.360912 2.749180 4.459060 5.084870 16 H 3.359282 4.934679 3.635040 5.085038 4.457636 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 C 1.327764 2.124280 0.000000 14 H 2.124279 2.517273 1.081766 0.000000 15 H 1.080916 1.803889 2.125997 3.099678 0.000000 16 H 2.125999 3.099680 1.080917 1.803888 2.524158 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794480 2.5684844 1.8298955 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 136.5438841932 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731916161589E-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=1.38D-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 0.000757777 0.000002300 0.000123792 2 6 0.000922250 -0.000014211 0.000241556 3 6 0.000757407 0.000003147 0.000123589 4 6 0.000921170 0.000020858 0.000241108 5 1 0.000080351 -0.000002518 0.000022951 6 1 0.000086588 -0.000001915 0.000028182 7 1 0.000086443 0.000002528 0.000028125 8 1 0.000080251 0.000003103 0.000022910 9 1 0.000057501 -0.000000245 0.000008007 10 1 0.000057537 0.000000655 0.000008026 11 6 -0.001626923 -0.000015784 -0.000364497 12 1 -0.000097558 0.000004890 0.000000810 13 6 -0.001626493 0.000004065 -0.000364785 14 1 -0.000097448 -0.000005643 0.000000776 15 1 -0.000179476 0.000003891 -0.000060263 16 1 -0.000179379 -0.000005121 -0.000060289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626923 RMS 0.000425277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003977013 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53144 # 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 1.326381 0.738747 -0.258445 2 6 0 0.731113 1.508517 0.656629 3 6 0 1.331726 -0.729393 -0.258798 4 6 0 0.741961 -1.503918 0.655825 5 1 0 0.185562 1.118610 1.504614 6 1 0 0.746543 2.587704 0.619458 7 1 0 0.765253 -2.582946 0.618137 8 1 0 0.193477 -1.118404 1.503927 9 1 0 1.872745 -1.177765 -1.097743 10 1 0 1.864014 1.191451 -1.097240 11 6 0 -1.969213 -0.670498 -0.413860 12 1 0 -1.565321 -1.264368 -1.222837 13 6 0 -1.973608 0.657207 -0.414503 14 1 0 -1.573656 1.252955 -1.224055 15 1 0 -2.361516 -1.269577 0.395847 16 1 0 -2.369866 1.254461 0.394628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335758 0.000000 3 C 1.468150 2.491382 0.000000 4 C 2.491382 3.012454 1.335757 0.000000 5 H 2.134043 1.081079 2.799720 2.812059 0.000000 6 H 2.127338 1.079937 3.480934 4.091786 1.804560 7 H 3.480935 4.091786 2.127337 1.079937 3.850117 8 H 2.799721 2.812060 2.134043 1.081079 2.237029 9 H 2.162396 3.405474 1.094334 2.111883 3.859040 10 H 1.094334 2.111883 2.162396 3.405474 3.097120 11 C 3.587626 3.631227 3.305103 3.031382 3.394776 12 H 3.647529 4.061391 3.099750 2.985013 4.022831 13 C 3.304684 3.031101 3.587776 3.631856 2.925392 14 H 3.099521 2.985674 3.647282 4.061573 3.249390 15 H 4.249947 4.165354 3.789511 3.123151 3.663388 16 H 3.788761 3.122381 4.250227 4.166575 2.789398 6 7 8 9 10 6 H 0.000000 7 H 5.170684 0.000000 8 H 3.850117 1.804559 0.000000 9 H 4.289040 2.478975 3.097120 0.000000 10 H 2.478975 4.289040 3.859040 2.369232 0.000000 11 C 4.365656 3.492818 2.925023 3.935182 4.315957 12 H 4.855639 3.249524 3.248064 3.441431 4.219853 13 C 3.492151 4.366497 3.395501 4.316060 3.934322 14 H 3.250142 4.855749 4.023430 4.219246 3.440558 15 H 4.958695 3.398681 2.789030 4.490903 5.112834 16 H 3.397072 4.960304 3.664937 5.112988 4.489475 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 C 1.327712 2.124277 0.000000 14 H 2.124276 2.517337 1.081782 0.000000 15 H 1.080937 1.803910 2.125944 3.099673 0.000000 16 H 2.125945 3.099675 1.080938 1.803909 2.524052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793148 2.5225278 1.8067589 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 136.2648857684 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729707952524E-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=1.48D-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 0.000682284 0.000000860 0.000114397 2 6 0.000751540 -0.000010843 0.000172864 3 6 0.000682006 0.000004040 0.000114268 4 6 0.000750588 0.000016279 0.000172460 5 1 0.000062662 -0.000002001 0.000014815 6 1 0.000069507 -0.000001429 0.000020197 7 1 0.000069388 0.000001924 0.000020150 8 1 0.000062563 0.000002459 0.000014769 9 1 0.000056360 -0.000000236 0.000009981 10 1 0.000056373 0.000000635 0.000009986 11 6 -0.001385191 -0.000018241 -0.000285097 12 1 -0.000078465 0.000007227 0.000012759 13 6 -0.001384845 0.000008249 -0.000285355 14 1 -0.000078351 -0.000007835 0.000012736 15 1 -0.000158259 0.000006207 -0.000059455 16 1 -0.000158158 -0.000007297 -0.000059474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385191 RMS 0.000360553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006559253 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79270 # 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 1.336726 0.738795 -0.256647 2 6 0 0.742060 1.508333 0.658932 3 6 0 1.342068 -0.729367 -0.257002 4 6 0 0.752893 -1.503655 0.658122 5 1 0 0.195627 1.118269 1.506266 6 1 0 0.758470 2.587544 0.622671 7 1 0 0.777160 -2.582700 0.621341 8 1 0 0.203523 -1.117988 1.505570 9 1 0 1.883339 -1.177804 -1.095750 10 1 0 1.874608 1.191564 -1.095248 11 6 0 -1.989797 -0.670550 -0.417878 12 1 0 -1.576739 -1.264434 -1.222238 13 6 0 -1.994186 0.657110 -0.418524 14 1 0 -1.585062 1.252929 -1.223463 15 1 0 -2.391041 -1.269631 0.387471 16 1 0 -2.399379 1.254310 0.386246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335703 0.000000 3 C 1.468172 2.491234 0.000000 4 C 2.491234 3.012008 1.335702 0.000000 5 H 2.134003 1.081071 2.799500 2.811473 0.000000 6 H 2.127310 1.079944 3.480848 4.091356 1.804522 7 H 3.480849 4.091357 2.127310 1.079944 3.849473 8 H 2.799501 2.811474 2.134003 1.081071 2.236271 9 H 2.162460 3.405402 1.094335 2.111908 3.858862 10 H 1.094335 2.111908 2.162460 3.405402 3.097132 11 C 3.616352 3.656514 3.336264 3.061729 3.417349 12 H 3.665184 4.074784 3.120482 3.003359 4.032776 13 C 3.335844 3.061460 3.616489 3.657119 2.951739 14 H 3.120243 3.004021 3.664919 4.074942 3.261964 15 H 4.283097 4.196082 3.826661 3.164229 3.693862 16 H 3.825905 3.163467 4.283359 4.197274 2.829665 6 7 8 9 10 6 H 0.000000 7 H 5.170277 0.000000 8 H 3.849473 1.804522 0.000000 9 H 4.289073 2.479066 3.097132 0.000000 10 H 2.479066 4.289072 3.858862 2.369385 0.000000 11 C 4.387583 3.520276 2.951356 3.964593 4.342801 12 H 4.867712 3.267636 3.260631 3.463473 4.237906 13 C 3.519627 4.388399 3.418046 4.342896 3.963731 14 H 3.268264 4.867796 4.033349 4.237285 3.462589 15 H 4.985232 3.437491 2.829294 4.525340 5.143122 16 H 3.435901 4.986814 3.695373 5.143264 4.523906 11 12 13 14 15 11 C 0.000000 12 H 1.081809 0.000000 13 C 1.327667 2.124276 0.000000 14 H 2.124276 2.517376 1.081808 0.000000 15 H 1.080964 1.803962 2.125901 3.099680 0.000000 16 H 2.125902 3.099682 1.080964 1.803961 2.523955 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800163 2.4778342 1.7838263 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 135.9915853467 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727831199251E-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 0.000613119 0.000000131 0.000105521 2 6 0.000608931 -0.000006777 0.000116145 3 6 0.000612922 0.000004264 0.000105458 4 6 0.000608099 0.000011205 0.000115774 5 1 0.000047681 -0.000001261 0.000007692 6 1 0.000055750 -0.000000950 0.000013798 7 1 0.000055654 0.000001350 0.000013761 8 1 0.000047585 0.000001612 0.000007638 9 1 0.000054715 -0.000000100 0.000011678 10 1 0.000054710 0.000000486 0.000011667 11 6 -0.001178028 -0.000022674 -0.000218542 12 1 -0.000062817 0.000010834 0.000026697 13 6 -0.001177775 0.000014162 -0.000218779 14 1 -0.000062690 -0.000011318 0.000026685 15 1 -0.000138984 0.000009846 -0.000062592 16 1 -0.000138871 -0.000010810 -0.000062601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178028 RMS 0.000305725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011446870 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.05394 # 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 1.347622 0.738843 -0.254695 2 6 0 0.752449 1.508187 0.660649 3 6 0 1.352961 -0.729336 -0.255051 4 6 0 0.763267 -1.503434 0.659831 5 1 0 0.204376 1.118003 1.506865 6 1 0 0.769703 2.587417 0.625157 7 1 0 0.788374 -2.582492 0.623819 8 1 0 0.212250 -1.117657 1.506157 9 1 0 1.895377 -1.177822 -1.093038 10 1 0 1.886643 1.191667 -1.092540 11 6 0 -2.010326 -0.670605 -0.421443 12 1 0 -1.586096 -1.264478 -1.220031 13 6 0 -2.014708 0.657017 -0.422093 14 1 0 -1.594408 1.252896 -1.221263 15 1 0 -2.422632 -1.269698 0.378339 16 1 0 -2.430957 1.254159 0.377107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335656 0.000000 3 C 1.468189 2.491110 0.000000 4 C 2.491111 3.011640 1.335655 0.000000 5 H 2.133980 1.081069 2.799332 2.811006 0.000000 6 H 2.127289 1.079951 3.480777 4.091003 1.804490 7 H 3.480778 4.091003 2.127289 1.079951 3.848959 8 H 2.799333 2.811006 2.133980 1.081070 2.235674 9 H 2.162512 3.405341 1.094338 2.111930 3.858730 10 H 1.094338 2.111930 2.162512 3.405341 3.097152 11 C 3.645567 3.681166 3.367912 3.091209 3.438371 12 H 3.681286 4.085758 3.139366 3.018359 4.039551 13 C 3.367489 3.090952 3.645693 3.681746 2.976193 14 H 3.139115 3.019024 3.681005 4.085890 3.270551 15 H 4.318540 4.228178 3.866300 3.206840 3.725032 16 H 3.865538 3.206088 4.318786 4.229340 2.870518 6 7 8 9 10 6 H 0.000000 7 H 5.169943 0.000000 8 H 3.848959 1.804490 0.000000 9 H 4.289098 2.479144 3.097152 0.000000 10 H 2.479144 4.289098 3.858729 2.369505 0.000000 11 C 4.408927 3.546915 2.975792 3.995350 4.370902 12 H 4.877663 3.282537 3.269206 3.484866 4.255445 13 C 3.546283 4.409719 3.439034 4.370991 3.994482 14 H 3.283174 4.877723 4.040093 4.254812 3.483968 15 H 5.012909 3.477678 2.870138 4.562739 5.176065 16 H 3.476108 5.014464 3.726501 5.176198 4.561297 11 12 13 14 15 11 C 0.000000 12 H 1.081850 0.000000 13 C 1.327629 2.124278 0.000000 14 H 2.124277 2.517388 1.081849 0.000000 15 H 1.081000 1.804052 2.125870 3.099704 0.000000 16 H 2.125871 3.099705 1.081001 1.804052 2.523871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816216 2.4345456 1.7611701 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 135.7252764349 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726231702619E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-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=9.62D-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 0.000550757 0.000000245 0.000097297 2 6 0.000490358 -0.000004003 0.000069290 3 6 0.000550647 0.000003688 0.000097300 4 6 0.000489613 0.000007596 0.000068938 5 1 0.000035301 -0.000000550 0.000001266 6 1 0.000044591 -0.000000619 0.000008762 7 1 0.000044513 0.000000941 0.000008733 8 1 0.000035207 0.000000814 0.000001201 9 1 0.000052600 0.000000130 0.000013371 10 1 0.000052579 0.000000240 0.000013343 11 6 -0.001001525 -0.000030228 -0.000162836 12 1 -0.000051326 0.000016473 0.000044236 13 6 -0.001001376 0.000022980 -0.000163056 14 1 -0.000051171 -0.000016859 0.000044238 15 1 -0.000120456 0.000015594 -0.000071042 16 1 -0.000120313 -0.000016442 -0.000071039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001525 RMS 0.000259706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020469321 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31516 # 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 1.359048 0.738890 -0.252602 2 6 0 0.762185 1.508079 0.661714 3 6 0 1.364385 -0.729302 -0.252958 4 6 0 0.772987 -1.503254 0.660889 5 1 0 0.211591 1.117810 1.506260 6 1 0 0.780188 2.587326 0.626883 7 1 0 0.798842 -2.582325 0.625539 8 1 0 0.219437 -1.117408 1.505536 9 1 0 1.908935 -1.177818 -1.089551 10 1 0 1.900192 1.191758 -1.089060 11 6 0 -2.030687 -0.670662 -0.424484 12 1 0 -1.592751 -1.264496 -1.215753 13 6 0 -2.035063 0.656927 -0.425138 14 1 0 -1.601051 1.252856 -1.216992 15 1 0 -2.456678 -1.269782 0.368141 16 1 0 -2.464990 1.254007 0.366903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 1.468202 2.491012 0.000000 4 C 2.491012 3.011352 1.335616 0.000000 5 H 2.133972 1.081074 2.799215 2.810657 0.000000 6 H 2.127273 1.079960 3.480722 4.090728 1.804462 7 H 3.480723 4.090728 2.127273 1.079960 3.848575 8 H 2.799216 2.810657 2.133971 1.081075 2.235233 9 H 2.162551 3.405291 1.094344 2.111949 3.858642 10 H 1.094344 2.111949 2.162551 3.405291 3.097181 11 C 3.675144 3.704979 3.399908 3.119588 3.457487 12 H 3.695177 4.093627 3.155640 3.029110 4.042325 13 C 3.399482 3.119344 3.675259 3.705534 2.998361 14 H 3.155375 3.029779 3.694878 4.093731 3.274143 15 H 4.356587 4.261898 3.908761 3.251299 3.757070 16 H 3.907992 3.250558 4.356818 4.263028 2.912177 6 7 8 9 10 6 H 0.000000 7 H 5.169685 0.000000 8 H 3.848575 1.804462 0.000000 9 H 4.289117 2.479210 3.097181 0.000000 10 H 2.479210 4.289117 3.858642 2.369592 0.000000 11 C 4.429546 3.572567 2.997936 4.027424 4.400236 12 H 4.884945 3.293440 3.272778 3.505032 4.271989 13 C 3.571951 4.430315 3.458112 4.400324 4.026546 14 H 3.294083 4.884979 4.042832 4.271349 3.504112 15 H 5.041977 3.519578 2.911783 4.603466 5.211999 16 H 3.518027 5.043504 3.758490 5.212126 4.602012 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 C 1.327596 2.124283 0.000000 14 H 2.124283 2.517366 1.081911 0.000000 15 H 1.081050 1.804194 2.125855 3.099750 0.000000 16 H 2.125856 3.099751 1.081051 1.804194 2.523803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842632 2.3928593 1.7389042 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 135.4679038685 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724860746994E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 0.000495269 0.000001347 0.000090156 2 6 0.000392522 -0.000003247 0.000030226 3 6 0.000495235 0.000002167 0.000090219 4 6 0.000391846 0.000006158 0.000029887 5 1 0.000025397 0.000000093 -0.000004801 6 1 0.000035526 -0.000000472 0.000004832 7 1 0.000035463 0.000000733 0.000004812 8 1 0.000025307 0.000000098 -0.000004883 9 1 0.000050031 0.000000477 0.000015354 10 1 0.000050001 -0.000000124 0.000015304 11 6 -0.000852284 -0.000042587 -0.000116250 12 1 -0.000045279 0.000025265 0.000067596 13 6 -0.000852264 0.000036408 -0.000116461 14 1 -0.000045075 -0.000025584 0.000067612 15 1 -0.000100944 0.000024594 -0.000086811 16 1 -0.000100752 -0.000025326 -0.000086791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852284 RMS 0.000221726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036633776 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57635 # 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 1.370950 0.738937 -0.250387 2 6 0 0.771152 1.508000 0.662065 3 6 0 1.376288 -0.729264 -0.250741 4 6 0 0.781937 -1.503109 0.661232 5 1 0 0.217057 1.117674 1.504307 6 1 0 0.789842 2.587264 0.627820 7 1 0 0.808479 -2.582192 0.626471 8 1 0 0.224870 -1.117228 1.503563 9 1 0 1.924038 -1.177795 -1.085246 10 1 0 1.915280 1.191840 -1.084768 11 6 0 -2.050720 -0.670720 -0.426921 12 1 0 -1.595998 -1.264484 -1.208843 13 6 0 -2.055090 0.656840 -0.427578 14 1 0 -1.604286 1.252809 -1.210090 15 1 0 -2.493539 -1.269886 0.356489 16 1 0 -2.501840 1.253854 0.355244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 1.468211 2.490935 0.000000 4 C 2.490935 3.011129 1.335584 0.000000 5 H 2.133978 1.081086 2.799141 2.810404 0.000000 6 H 2.127263 1.079969 3.480682 4.090517 1.804441 7 H 3.480683 4.090517 2.127263 1.079969 3.848296 8 H 2.799141 2.810404 2.133978 1.081087 2.234916 9 H 2.162581 3.405251 1.094353 2.111968 3.858594 10 H 1.094353 2.111968 2.162581 3.405251 3.097220 11 C 3.704878 3.727690 3.432033 3.146568 3.474307 12 H 3.706092 4.097605 3.168424 3.034584 4.040177 13 C 3.431601 3.146337 3.704985 3.728218 3.017814 14 H 3.168142 3.035258 3.705778 4.097681 3.271620 15 H 4.397493 4.297469 3.954310 3.297879 3.790153 16 H 3.953534 3.297151 4.397710 4.298565 2.954876 6 7 8 9 10 6 H 0.000000 7 H 5.169490 0.000000 8 H 3.848296 1.804441 0.000000 9 H 4.289134 2.479270 3.097220 0.000000 10 H 2.479269 4.289134 3.858593 2.369652 0.000000 11 C 4.449239 3.596996 3.017358 4.060692 4.430694 12 H 4.888919 3.299432 3.270228 3.523273 4.286956 13 C 3.596393 4.449986 3.474887 4.430787 4.059798 14 H 3.300080 4.888929 4.040643 4.286315 3.522323 15 H 5.072654 3.563476 2.954460 4.647803 5.251191 16 H 3.561944 5.074152 3.791519 5.251316 4.646334 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 C 1.327567 2.124294 0.000000 14 H 2.124293 2.517307 1.082002 0.000000 15 H 1.081120 1.804404 2.125858 3.099828 0.000000 16 H 2.125859 3.099829 1.081120 1.804404 2.523754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881083 2.3530440 1.7171868 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 135.2220962543 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723674011485E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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=9.52D-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 0.000446487 0.000003610 0.000084614 2 6 0.000312781 -0.000004607 -0.000002884 3 6 0.000446532 -0.000000476 0.000084743 4 6 0.000312143 0.000006972 -0.000003221 5 1 0.000017849 0.000000733 -0.000010816 6 1 0.000028188 -0.000000505 0.000001762 7 1 0.000028137 0.000000717 0.000001750 8 1 0.000017768 -0.000000599 -0.000010924 9 1 0.000047006 0.000000982 0.000017883 10 1 0.000046973 -0.000000647 0.000017803 11 6 -0.000727392 -0.000061895 -0.000077342 12 1 -0.000046678 0.000038644 0.000099416 13 6 -0.000727544 0.000056614 -0.000077553 14 1 -0.000046395 -0.000038938 0.000099456 15 1 -0.000078064 0.000038308 -0.000112362 16 1 -0.000077789 -0.000038913 -0.000112325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727544 RMS 0.000191535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064350229 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83749 # 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 1.383230 0.738984 -0.248077 2 6 0 0.779230 1.507945 0.661649 3 6 0 1.388571 -0.729224 -0.248427 4 6 0 0.789996 -1.502993 0.660807 5 1 0 0.220604 1.117577 1.500900 6 1 0 0.798565 2.587224 0.627945 7 1 0 0.817189 -2.582087 0.626593 8 1 0 0.228377 -1.117100 1.500130 9 1 0 1.940621 -1.177756 -1.080107 10 1 0 1.931839 1.191917 -1.079649 11 6 0 -2.070212 -0.670779 -0.428678 12 1 0 -1.595174 -1.264434 -1.198689 13 6 0 -2.074575 0.656757 -0.429339 14 1 0 -1.603450 1.252755 -1.199942 15 1 0 -2.533433 -1.270011 0.342927 16 1 0 -2.541722 1.253700 0.341675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 1.468218 2.490875 0.000000 4 C 2.490876 3.010957 1.335559 0.000000 5 H 2.133998 1.081107 2.799100 2.810222 0.000000 6 H 2.127260 1.079978 3.480655 4.090358 1.804425 7 H 3.480655 4.090358 2.127260 1.079978 3.848095 8 H 2.799100 2.810222 2.133998 1.081107 2.234690 9 H 2.162604 3.405222 1.094364 2.111989 3.858576 10 H 1.094364 2.111989 2.162604 3.405222 3.097270 11 C 3.734475 3.748995 3.463969 3.171805 3.488456 12 H 3.713252 4.096917 3.176819 3.033756 4.032221 13 C 3.463529 3.171589 3.734575 3.749495 3.034143 14 H 3.176517 3.034436 3.712924 4.096965 3.261900 15 H 4.441351 4.335015 4.003032 3.346717 3.824421 16 H 4.002248 3.346004 4.441555 4.336076 2.998797 6 7 8 9 10 6 H 0.000000 7 H 5.169344 0.000000 8 H 3.848095 1.804426 0.000000 9 H 4.289150 2.479328 3.097270 0.000000 10 H 2.479328 4.289150 3.858575 2.369690 0.000000 11 C 4.467764 3.619914 3.033647 4.094895 4.462041 12 H 4.888951 3.299600 3.260471 3.538845 4.299727 13 C 3.619321 4.468490 3.488984 4.462146 4.093978 14 H 3.300250 4.888940 4.032641 4.299091 3.537857 15 H 5.105067 3.609526 2.998349 4.695817 5.293719 16 H 3.608013 5.106537 3.825723 5.293850 4.694329 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 C 1.327543 2.124311 0.000000 14 H 2.124311 2.517203 1.082129 0.000000 15 H 1.081216 1.804699 2.125883 3.099946 0.000000 16 H 2.125884 3.099947 1.081216 1.804699 2.523725 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933228 2.3154316 1.6962170 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 134.9910483644 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722630819603E-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=1.30D-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=9.47D-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 0.000404147 0.000007054 0.000081004 2 6 0.000248941 -0.000007878 -0.000031430 3 6 0.000404278 -0.000004266 0.000081210 4 6 0.000248315 0.000009821 -0.000031780 5 1 0.000012501 0.000001429 -0.000016947 6 1 0.000022303 -0.000000687 -0.000000652 7 1 0.000022261 0.000000860 -0.000000655 8 1 0.000012436 -0.000001339 -0.000017094 9 1 0.000043550 0.000001670 0.000021096 10 1 0.000043521 -0.000001353 0.000020973 11 6 -0.000624338 -0.000090218 -0.000044964 12 1 -0.000058052 0.000057992 0.000141896 13 6 -0.000624706 0.000085681 -0.000045181 14 1 -0.000057651 -0.000058317 0.000141964 15 1 -0.000048952 0.000058144 -0.000149752 16 1 -0.000048554 -0.000058592 -0.000149689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624706 RMS 0.000169687 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106003852 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09860 # 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 1.395733 0.739032 -0.245706 2 6 0 0.786320 1.507905 0.660448 3 6 0 1.401080 -0.729183 -0.246050 4 6 0 0.797067 -1.502900 0.659597 5 1 0 0.222165 1.117505 1.496013 6 1 0 0.806275 2.587199 0.627260 7 1 0 0.824887 -2.582004 0.625906 8 1 0 0.229888 -1.117011 1.495210 9 1 0 1.958492 -1.177706 -1.074169 10 1 0 1.949675 1.191990 -1.073739 11 6 0 -2.088926 -0.670836 -0.429707 12 1 0 -1.589854 -1.264342 -1.184719 13 6 0 -2.093283 0.656679 -0.430371 14 1 0 -1.598118 1.252693 -1.185978 15 1 0 -2.576291 -1.270158 0.326985 16 1 0 -2.584569 1.253545 0.325727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 1.468224 2.490829 0.000000 4 C 2.490830 3.010825 1.335539 0.000000 5 H 2.134031 1.081135 2.799085 2.810094 0.000000 6 H 2.127264 1.079988 3.480639 4.090237 1.804416 7 H 3.480639 4.090237 2.127264 1.079988 3.847951 8 H 2.799085 2.810094 2.134031 1.081135 2.234529 9 H 2.162622 3.405201 1.094378 2.112014 3.858583 10 H 1.094377 2.112013 2.162621 3.405201 3.097332 11 C 3.763566 3.768606 3.495321 3.194975 3.499671 12 H 3.716045 4.090991 3.180123 3.025856 4.017827 13 C 3.494870 3.194775 3.763663 3.769076 3.047067 14 H 3.179796 3.026543 3.715707 4.091008 3.244191 15 H 4.487961 4.374470 4.054689 3.397697 3.859912 16 H 4.053895 3.397003 4.488155 4.375491 3.043983 6 7 8 9 10 6 H 0.000000 7 H 5.169237 0.000000 8 H 3.847951 1.804417 0.000000 9 H 4.289169 2.479389 3.097332 0.000000 10 H 2.479389 4.289169 3.858582 2.369713 0.000000 11 C 4.484881 3.641042 3.046518 4.129629 4.493906 12 H 4.884575 3.293262 3.242714 3.551125 4.309774 13 C 3.640457 4.485589 3.500137 4.494032 4.128679 14 H 3.293909 4.884545 4.018192 4.309155 3.550087 15 H 5.139175 3.657637 3.043492 4.747214 5.339342 16 H 3.656142 5.140617 3.861139 5.339485 4.745699 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 C 1.327522 2.124336 0.000000 14 H 2.124336 2.517049 1.082296 0.000000 15 H 1.081339 1.805087 2.125931 3.100106 0.000000 16 H 2.125932 3.100107 1.081339 1.805087 2.523717 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000251 2.2803605 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 134.7780552726 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721694105279E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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=4.90D-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 0.000367946 0.000011456 0.000079292 2 6 0.000199058 -0.000012579 -0.000056162 3 6 0.000368172 -0.000008985 0.000079589 4 6 0.000198426 0.000014210 -0.000056535 5 1 0.000009092 0.000002185 -0.000023094 6 1 0.000017659 -0.000000972 -0.000002556 7 1 0.000017628 0.000001116 -0.000002547 8 1 0.000009043 -0.000002130 -0.000023300 9 1 0.000039780 0.000002512 0.000024883 10 1 0.000039761 -0.000002209 0.000024699 11 6 -0.000540824 -0.000128231 -0.000018269 12 1 -0.000081545 0.000083757 0.000194939 13 6 -0.000541463 0.000124299 -0.000018498 14 1 -0.000080983 -0.000084183 0.000195046 15 1 -0.000011158 0.000084562 -0.000198791 16 1 -0.000010593 -0.000084808 -0.000198695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541463 RMS 0.000157516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169428583 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35969 # 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 1.408275 0.739078 -0.243310 2 6 0 0.792390 1.507878 0.658499 3 6 0 1.413631 -0.729141 -0.243645 4 6 0 0.803117 -1.502827 0.657637 5 1 0 0.221835 1.117452 1.489741 6 1 0 0.812945 2.587186 0.625812 7 1 0 0.831551 -2.581941 0.624461 8 1 0 0.229495 -1.116954 1.488895 9 1 0 1.977334 -1.177647 -1.067524 10 1 0 1.968467 1.192061 -1.067134 11 6 0 -2.106657 -0.670892 -0.430012 12 1 0 -1.580074 -1.264207 -1.166551 13 6 0 -2.111009 0.656605 -0.430678 14 1 0 -1.588325 1.252622 -1.167812 15 1 0 -2.621655 -1.270325 0.308271 16 1 0 -2.629923 1.253390 0.307009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 1.468229 2.490795 0.000000 4 C 2.490795 3.010724 1.335525 0.000000 5 H 2.134074 1.081170 2.799091 2.810008 0.000000 6 H 2.127274 1.079999 3.480633 4.090148 1.804412 7 H 3.480633 4.090148 2.127274 1.079999 3.847853 8 H 2.799091 2.810009 2.134074 1.081171 2.234419 9 H 2.162636 3.405186 1.094393 2.112040 3.858609 10 H 1.094392 2.112039 2.162635 3.405187 3.097402 11 C 3.791784 3.786340 3.525699 3.215879 3.507920 12 H 3.714265 4.079688 3.178101 3.010681 3.996882 13 C 3.525233 3.215696 3.791881 3.786780 3.056558 14 H 3.177742 3.011374 3.713921 4.079675 3.218312 15 H 4.536770 4.415516 4.108653 3.450388 3.896510 16 H 4.107847 3.449715 4.536957 4.416495 3.090284 6 7 8 9 10 6 H 0.000000 7 H 5.169161 0.000000 8 H 3.847854 1.804413 0.000000 9 H 4.289191 2.479451 3.097403 0.000000 10 H 2.479451 4.289191 3.858608 2.369724 0.000000 11 C 4.500435 3.660204 3.055942 4.164398 4.525832 12 H 4.875689 3.280257 3.216771 3.559839 4.316861 13 C 3.659620 4.501129 3.508309 4.525992 4.163402 14 H 3.280891 4.875645 3.997180 4.316270 3.558732 15 H 5.174718 3.707418 3.089734 4.801261 5.387421 16 H 3.705939 5.176132 3.897647 5.387588 4.799711 11 12 13 14 15 11 C 0.000000 12 H 1.082498 0.000000 13 C 1.327504 2.124364 0.000000 14 H 2.124364 2.516843 1.082497 0.000000 15 H 1.081483 1.805554 2.125998 3.100299 0.000000 16 H 2.125998 3.100300 1.081483 1.805553 2.523730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082385 2.2480603 1.6573372 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 134.5856013183 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720831384482E-01 A.U. after 11 cycles NFock= 10 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=1.25D-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 0.000337530 0.000016219 0.000078964 2 6 0.000161273 -0.000017877 -0.000077070 3 6 0.000337858 -0.000014044 0.000079373 4 6 0.000160624 0.000019299 -0.000077477 5 1 0.000007221 0.000002935 -0.000028809 6 1 0.000014071 -0.000001293 -0.000004055 7 1 0.000014044 0.000001418 -0.000004032 8 1 0.000007206 -0.000002910 -0.000029093 9 1 0.000035926 0.000003406 0.000028807 10 1 0.000035931 -0.000003109 0.000028541 11 6 -0.000474626 -0.000173603 0.000003285 12 1 -0.000117275 0.000114368 0.000254203 13 6 -0.000475569 0.000170152 0.000003040 14 1 -0.000116520 -0.000114974 0.000254359 15 1 0.000035773 0.000115987 -0.000255088 16 1 0.000036535 -0.000115974 -0.000254947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475569 RMS 0.000155796 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248109849 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.62079 # 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 1.420683 0.739124 -0.240922 2 6 0 0.797509 1.507861 0.655904 3 6 0 1.426052 -0.729100 -0.241245 4 6 0 0.808214 -1.502769 0.655030 5 1 0 0.219899 1.117416 1.482302 6 1 0 0.818645 2.587184 0.623705 7 1 0 0.837250 -2.581895 0.622360 8 1 0 0.227485 -1.116924 1.481404 9 1 0 1.996755 -1.177582 -1.060324 10 1 0 1.987824 1.192128 -1.059986 11 6 0 -2.123316 -0.670944 -0.429666 12 1 0 -1.566452 -1.264031 -1.144108 13 6 0 -2.127662 0.656537 -0.430332 14 1 0 -1.574689 1.252540 -1.145369 15 1 0 -2.668720 -1.270510 0.286562 16 1 0 -2.676976 1.253237 0.285300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 1.468234 2.490769 0.000000 4 C 2.490770 3.010649 1.335514 0.000000 5 H 2.134124 1.081209 2.799114 2.809958 0.000000 6 H 2.127288 1.080010 3.480635 4.090087 1.804412 7 H 3.480635 4.090086 2.127287 1.080010 3.847795 8 H 2.799114 2.809959 2.134124 1.081210 2.234353 9 H 2.162647 3.405177 1.094409 2.112065 3.858650 10 H 1.094408 2.112064 2.162647 3.405178 3.097478 11 C 3.818880 3.802220 3.554842 3.234558 3.513476 12 H 3.708281 4.063464 3.171182 2.988801 3.969934 13 C 3.554356 3.234391 3.818982 3.802628 3.062943 14 H 3.170784 2.989498 3.707935 4.063421 3.184880 15 H 4.586947 4.457634 4.163996 3.504109 3.933968 16 H 4.163175 3.503459 4.587128 4.458567 3.137379 6 7 8 9 10 6 H 0.000000 7 H 5.169112 0.000000 8 H 3.847796 1.804414 0.000000 9 H 4.289214 2.479511 3.097479 0.000000 10 H 2.479511 4.289214 3.858650 2.369727 0.000000 11 C 4.514435 3.677423 3.062246 4.198738 4.557392 12 H 4.862685 3.261128 3.183263 3.565240 4.321189 13 C 3.676835 4.515119 3.513775 4.557598 4.197683 14 H 3.261739 4.862633 3.970154 4.320641 3.564048 15 H 5.211255 3.758233 3.136756 4.856892 5.437019 16 H 3.756767 5.212641 3.935000 5.437219 4.855295 11 12 13 14 15 11 C 0.000000 12 H 1.082718 0.000000 13 C 1.327488 2.124386 0.000000 14 H 2.124386 2.516585 1.082717 0.000000 15 H 1.081631 1.806060 2.126073 3.100501 0.000000 16 H 2.126074 3.100502 1.081631 1.806059 2.523761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178613 2.2185227 1.6396605 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 134.4142910062 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016589393E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-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 0.000312381 0.000020540 0.000079171 2 6 0.000133781 -0.000022738 -0.000093545 3 6 0.000312806 -0.000018627 0.000079700 4 6 0.000133116 0.000024026 -0.000093987 5 1 0.000006385 0.000003564 -0.000033439 6 1 0.000011404 -0.000001575 -0.000005192 7 1 0.000011380 0.000001688 -0.000005153 8 1 0.000006407 -0.000003563 -0.000033805 9 1 0.000032313 0.000004199 0.000032219 10 1 0.000032344 -0.000003904 0.000031865 11 6 -0.000423509 -0.000220726 0.000019965 12 1 -0.000162138 0.000146042 0.000311197 13 6 -0.000424743 0.000217652 0.000019711 14 1 -0.000161190 -0.000146900 0.000311417 15 1 0.000089149 0.000148629 -0.000310159 16 1 0.000090113 -0.000148305 -0.000309965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424743 RMS 0.000162536 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332904737 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 8.88193 # 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 1.432847 0.739170 -0.238559 2 6 0 0.801853 1.507853 0.652813 3 6 0 1.438234 -0.729060 -0.238866 4 6 0 0.812535 -1.502727 0.651926 5 1 0 0.216795 1.117399 1.474005 6 1 0 0.823545 2.587192 0.621083 7 1 0 0.842153 -2.581864 0.619750 8 1 0 0.224295 -1.116920 1.473044 9 1 0 2.016388 -1.177513 -1.052740 10 1 0 2.007377 1.192193 -1.052468 11 6 0 -2.138978 -0.670994 -0.428801 12 1 0 -1.550119 -1.263820 -1.117677 13 6 0 -2.143316 0.656472 -0.429465 14 1 0 -1.558341 1.252446 -1.118932 15 1 0 -2.716504 -1.270706 0.261865 16 1 0 -2.724747 1.253088 0.260607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 1.468239 2.490752 0.000000 4 C 2.490753 3.010598 1.335504 0.000000 5 H 2.134178 1.081251 2.799151 2.809942 0.000000 6 H 2.127303 1.080023 3.480643 4.090049 1.804415 7 H 3.480643 4.090049 2.127303 1.080023 3.847774 8 H 2.799152 2.809943 2.134179 1.081253 2.234331 9 H 2.162657 3.405172 1.094424 2.112088 3.858704 10 H 1.094423 2.112087 2.162657 3.405172 3.097554 11 C 3.844826 3.816510 3.582721 3.251335 3.516915 12 H 3.699041 4.043338 3.160464 2.961538 3.938148 13 C 3.582210 3.251184 3.844935 3.816884 3.066884 14 H 3.160017 2.962233 3.698694 4.043262 3.145261 15 H 4.637579 4.500230 4.219711 3.558103 3.971974 16 H 4.218870 3.557477 4.637757 4.501111 3.184873 6 7 8 9 10 6 H 0.000000 7 H 5.169089 0.000000 8 H 3.847776 1.804417 0.000000 9 H 4.289238 2.479567 3.097556 0.000000 10 H 2.479567 4.289238 3.858703 2.369723 0.000000 11 C 4.527093 3.692970 3.066093 4.232367 4.588321 12 H 4.846428 3.237107 3.143559 3.568142 4.323428 13 C 3.692370 4.527770 3.517107 4.588585 4.231239 14 H 3.237680 4.846372 3.938277 4.322935 3.566846 15 H 5.248272 3.809365 3.184165 4.912956 5.487112 16 H 3.807906 5.249630 3.972881 5.487355 4.911300 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 C 1.327473 2.124392 0.000000 14 H 2.124392 2.516280 1.082934 0.000000 15 H 1.081763 1.806554 2.126146 3.100684 0.000000 16 H 2.126146 3.100684 1.081763 1.806552 2.523807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286753 2.1914351 1.6230844 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 134.2622114619 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719232043105E-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=1.87D-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=9.30D-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=1.56D-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 0.000291677 0.000023736 0.000079098 2 6 0.000115021 -0.000026317 -0.000104772 3 6 0.000292193 -0.000022052 0.000079752 4 6 0.000114348 0.000027532 -0.000105245 5 1 0.000006178 0.000003977 -0.000036408 6 1 0.000009534 -0.000001763 -0.000005981 7 1 0.000009517 0.000001867 -0.000005925 8 1 0.000006236 -0.000003996 -0.000036858 9 1 0.000029157 0.000004765 0.000034554 10 1 0.000029216 -0.000004467 0.000034107 11 6 -0.000385260 -0.000262542 0.000031804 12 1 -0.000210277 0.000174003 0.000356259 13 6 -0.000386715 0.000259755 0.000031557 14 1 -0.000209170 -0.000175166 0.000356555 15 1 0.000143606 0.000177711 -0.000354379 16 1 0.000144740 -0.000177043 -0.000354119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386715 RMS 0.000172960 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419921337 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 1.432481 0.739169 -0.238684 2 6 0 0.801803 1.507850 0.652865 3 6 0 1.437868 -0.729062 -0.238991 4 6 0 0.812485 -1.502725 0.651979 5 1 0 0.217076 1.117397 1.474245 6 1 0 0.823467 2.587190 0.621124 7 1 0 0.842075 -2.581863 0.619791 8 1 0 0.224579 -1.116916 1.473285 9 1 0 2.015714 -1.177518 -1.053032 10 1 0 2.006706 1.192193 -1.052759 11 6 0 -2.138588 -0.670993 -0.428737 12 1 0 -1.548770 -1.263794 -1.115616 13 6 0 -2.142926 0.656474 -0.429401 14 1 0 -1.556991 1.252431 -1.116871 15 1 0 -2.717076 -1.270699 0.259918 16 1 0 -2.725319 1.253076 0.258660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 1.468241 2.490735 0.000000 4 C 2.490736 3.010594 1.335472 0.000000 5 H 2.134102 1.081214 2.799093 2.809924 0.000000 6 H 2.127286 1.080024 3.480634 4.090046 1.804388 7 H 3.480634 4.090045 2.127286 1.080024 3.847758 8 H 2.799093 2.809925 2.134102 1.081215 2.234327 9 H 2.162641 3.405124 1.094387 2.112009 3.858609 10 H 1.094387 2.112009 2.162641 3.405125 3.097437 11 C 3.844115 3.816166 3.581957 3.250932 3.516936 12 H 3.697125 4.041624 3.158230 2.959223 3.936454 13 C 3.581446 3.250780 3.844223 3.816540 3.066909 14 H 3.157783 2.959917 3.696777 4.041550 3.143156 15 H 4.637565 4.500806 4.219697 3.558841 3.973267 16 H 4.218857 3.558215 4.637742 4.501688 3.186494 6 7 8 9 10 6 H 0.000000 7 H 5.169087 0.000000 8 H 3.847759 1.804390 0.000000 9 H 4.289205 2.479506 3.097437 0.000000 10 H 2.479507 4.289206 3.858609 2.369728 0.000000 11 C 4.526780 3.692586 3.066121 4.231376 4.587410 12 H 4.844982 3.234978 3.141457 3.566077 4.321716 13 C 3.691985 4.527457 3.517131 4.587672 4.230250 14 H 3.235550 4.844927 3.936585 4.321220 3.564782 15 H 5.248736 3.810015 3.185788 4.912416 5.486627 16 H 3.808559 5.250093 3.974176 5.486868 4.910762 11 12 13 14 15 11 C 0.000000 12 H 1.082174 0.000000 13 C 1.327475 2.123992 0.000000 14 H 2.123992 2.516238 1.082173 0.000000 15 H 1.080991 1.804739 2.125749 3.099602 0.000000 16 H 2.125750 3.099603 1.080992 1.804737 2.523789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288813 2.1922111 1.6234795 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 134.2735108765 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719217210180E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306283 0.000001195 0.000059307 2 6 0.000104268 -0.000000114 -0.000083547 3 6 0.000306785 0.000000942 0.000059772 4 6 0.000103672 0.000000954 -0.000083868 5 1 -0.000007225 0.000000004 -0.000018384 6 1 0.000009896 0.000000026 -0.000006048 7 1 0.000009910 0.000000052 -0.000006017 8 1 -0.000007421 -0.000000037 -0.000018532 9 1 0.000041838 0.000000161 0.000016452 10 1 0.000041652 0.000000121 0.000016295 11 6 -0.000389273 -0.000001733 0.000027648 12 1 0.000037576 0.000000907 0.000063608 13 6 -0.000389069 -0.000001095 0.000027756 14 1 0.000037617 -0.000000630 0.000063629 15 1 -0.000103272 -0.000000019 -0.000059044 16 1 -0.000103238 -0.000000735 -0.000059027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389273 RMS 0.000109867 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 = 0.0007626752 Magnitude of analytic gradient = 0.0007611809 Magnitude of difference = 0.0000048383 Angle between gradients (degrees)= 0.3460 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692702531 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14312 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444752 0.739215 -0.236236 2 6 0 0.805697 1.507854 0.649398 3 6 0 1.450161 -0.729022 -0.236522 4 6 0 0.816354 -1.502696 0.648499 5 1 0 0.213068 1.117402 1.465201 6 1 0 0.827910 2.587209 0.618108 7 1 0 0.846528 -2.581846 0.616793 8 1 0 0.220468 -1.116940 1.464165 9 1 0 2.035949 -1.177444 -1.044957 10 1 0 2.026842 1.192255 -1.044766 11 6 0 -2.153899 -0.671041 -0.427578 12 1 0 -1.532582 -1.263587 -1.087861 13 6 0 -2.158228 0.656411 -0.428235 14 1 0 -1.540783 1.252344 -1.089102 15 1 0 -2.764026 -1.270910 0.234449 16 1 0 -2.772252 1.252943 0.233204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 1.468246 2.490743 0.000000 4 C 2.490744 3.010569 1.335495 0.000000 5 H 2.134235 1.081294 2.799204 2.809959 0.000000 6 H 2.127318 1.080037 3.480657 4.090035 1.804420 7 H 3.480657 4.090034 2.127317 1.080037 3.847792 8 H 2.799205 2.809961 2.134236 1.081295 2.234354 9 H 2.162666 3.405170 1.094439 2.112107 3.858770 10 H 1.094438 2.112105 2.162665 3.405171 3.097630 11 C 3.869848 3.829708 3.609586 3.266802 3.519044 12 H 3.687953 4.020759 3.147585 2.930805 3.903143 13 C 3.609042 3.266664 3.869968 3.830044 3.069309 14 H 3.147078 2.931490 3.687608 4.020647 3.101397 15 H 4.687852 4.542755 4.274907 3.611686 4.010220 16 H 4.274039 3.611082 4.688027 4.543579 3.232386 6 7 8 9 10 6 H 0.000000 7 H 5.169089 0.000000 8 H 3.847794 1.804423 0.000000 9 H 4.289260 2.479613 3.097633 0.000000 10 H 2.479613 4.289261 3.858770 2.369716 0.000000 11 C 4.538814 3.707351 3.068410 4.265259 4.618592 12 H 4.828135 3.209956 3.099601 3.569829 4.324641 13 C 3.706728 4.539488 3.519112 4.618928 4.264042 14 H 3.210473 4.828079 3.903164 4.324215 3.568407 15 H 5.285289 3.860160 3.231580 4.968438 5.536785 16 H 3.858702 5.286617 4.010983 5.537082 4.966708 11 12 13 14 15 11 C 0.000000 12 H 1.083107 0.000000 13 C 1.327459 2.124366 0.000000 14 H 2.124367 2.515945 1.083106 0.000000 15 H 1.081840 1.806934 2.126195 3.100793 0.000000 16 H 2.126195 3.100793 1.081840 1.806933 2.523867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403713 2.1661932 1.6073565 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 134.1249908115 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468864033E-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 0.000274004 0.000025792 0.000078448 2 6 0.000103892 -0.000028561 -0.000110364 3 6 0.000274611 -0.000024320 0.000079242 4 6 0.000103223 0.000029762 -0.000110859 5 1 0.000006512 0.000004177 -0.000037654 6 1 0.000008364 -0.000001865 -0.000006414 7 1 0.000008351 0.000001968 -0.000006338 8 1 0.000006612 -0.000004216 -0.000038194 9 1 0.000026331 0.000005102 0.000035716 10 1 0.000026420 -0.000004794 0.000035168 11 6 -0.000357687 -0.000286541 0.000038626 12 1 -0.000247626 0.000189720 0.000374520 13 6 -0.000359202 0.000283964 0.000038417 14 1 -0.000246457 -0.000191171 0.000374900 15 1 0.000185723 0.000194588 -0.000372774 16 1 0.000186932 -0.000193604 -0.000372442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374900 RMS 0.000179091 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462012782 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 1.444312 0.739214 -0.236394 2 6 0 0.805652 1.507851 0.649474 3 6 0 1.449720 -0.729024 -0.236681 4 6 0 0.816310 -1.502694 0.648575 5 1 0 0.213429 1.117401 1.465521 6 1 0 0.827836 2.587207 0.618169 7 1 0 0.846453 -2.581845 0.616854 8 1 0 0.220834 -1.116937 1.464487 9 1 0 2.035127 -1.177449 -1.045336 10 1 0 2.026024 1.192255 -1.045143 11 6 0 -2.153445 -0.671040 -0.427506 12 1 0 -1.531190 -1.263559 -1.085566 13 6 0 -2.157774 0.656413 -0.428163 14 1 0 -1.539391 1.252326 -1.086806 15 1 0 -2.764518 -1.270901 0.232276 16 1 0 -2.772744 1.252930 0.231030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 1.468248 2.490724 0.000000 4 C 2.490725 3.010564 1.335460 0.000000 5 H 2.134154 1.081254 2.799141 2.809940 0.000000 6 H 2.127299 1.080038 3.480647 4.090031 1.804392 7 H 3.480647 4.090030 2.127299 1.080038 3.847775 8 H 2.799141 2.809941 2.134153 1.081255 2.234350 9 H 2.162648 3.405118 1.094399 2.112021 3.858668 10 H 1.094399 2.112021 2.162648 3.405119 3.097504 11 C 3.869005 3.829322 3.608681 3.266350 3.519114 12 H 3.685893 4.018943 3.145180 2.928342 3.901372 13 C 3.608138 3.266212 3.869124 3.829659 3.069389 14 H 3.144673 2.929025 3.685546 4.018832 3.099186 15 H 4.687693 4.543306 4.274735 3.612390 4.011614 16 H 4.273869 3.611786 4.687867 4.544130 3.234126 6 7 8 9 10 6 H 0.000000 7 H 5.169086 0.000000 8 H 3.847777 1.804394 0.000000 9 H 4.289224 2.479547 3.097504 0.000000 10 H 2.479547 4.289225 3.858668 2.369722 0.000000 11 C 4.538463 3.706919 3.068495 4.264071 4.617500 12 H 4.826605 3.207693 3.097395 3.567583 4.322780 13 C 3.706298 4.539136 3.519186 4.617832 4.262858 14 H 3.208210 4.826550 3.901397 4.322350 3.566164 15 H 5.285728 3.860775 3.233323 4.967657 5.536084 16 H 3.859320 5.287055 4.012380 5.536378 4.965932 11 12 13 14 15 11 C 0.000000 12 H 1.082277 0.000000 13 C 1.327460 2.123930 0.000000 14 H 2.123930 2.515899 1.082276 0.000000 15 H 1.080997 1.804954 2.125760 3.099611 0.000000 16 H 2.125761 3.099612 1.080997 1.804952 2.523844 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405534 2.1670740 1.6078157 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 134.1375743223 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451383105E-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 0.000290465 0.000001176 0.000056802 2 6 0.000091726 0.000000082 -0.000086725 3 6 0.000291065 0.000000837 0.000057367 4 6 0.000091133 0.000000672 -0.000087040 5 1 -0.000007782 0.000000056 -0.000018538 6 1 0.000008722 0.000000044 -0.000006419 7 1 0.000008749 0.000000026 -0.000006375 8 1 -0.000007998 -0.000000092 -0.000018705 9 1 0.000040152 0.000000164 0.000016247 10 1 0.000039939 0.000000105 0.000016061 11 6 -0.000362091 -0.000001829 0.000033169 12 1 0.000037635 0.000001068 0.000068667 13 6 -0.000361834 -0.000000798 0.000033393 14 1 0.000037686 -0.000000782 0.000068708 15 1 -0.000098806 0.000000135 -0.000063324 16 1 -0.000098763 -0.000000865 -0.000063288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362091 RMS 0.000103709 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 = 0.0007207228 Magnitude of analytic gradient = 0.0007185166 Magnitude of difference = 0.0000063798 Angle between gradients (degrees)= 0.4766 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765477998 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.40433 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456434 0.739259 -0.233939 2 6 0 0.809315 1.507863 0.645836 3 6 0 1.461871 -0.728985 -0.234200 4 6 0 0.819948 -1.502676 0.644924 5 1 0 0.209214 1.117427 1.456219 6 1 0 0.832006 2.587236 0.614945 7 1 0 0.850640 -2.581840 0.613655 8 1 0 0.216502 -1.116983 1.455098 9 1 0 2.055257 -1.177375 -1.037111 10 1 0 2.046036 1.192315 -1.037018 11 6 0 -2.168391 -0.671086 -0.426183 12 1 0 -1.515099 -1.263344 -1.055396 13 6 0 -2.172708 0.656351 -0.426828 14 1 0 -1.523274 1.252235 -1.056611 15 1 0 -2.810660 -1.271114 0.204660 16 1 0 -2.818864 1.252801 0.203437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 1.468254 2.490739 0.000000 4 C 2.490740 3.010558 1.335485 0.000000 5 H 2.134293 1.081334 2.799269 2.810007 0.000000 6 H 2.127330 1.080053 3.480675 4.090040 1.804425 7 H 3.480675 4.090038 2.127329 1.080053 3.847846 8 H 2.799270 2.810009 2.134294 1.081336 2.234422 9 H 2.162674 3.405171 1.094453 2.112120 3.858846 10 H 1.094452 2.112119 2.162674 3.405172 3.097701 11 C 3.894277 3.842366 3.635796 3.281612 3.520685 12 H 3.676305 3.997083 3.134047 2.898415 3.866463 13 C 3.635210 3.281485 3.894410 3.842660 3.071158 14 H 3.133464 2.899077 3.675960 3.996929 3.055160 15 H 4.737305 4.584928 4.329090 3.664528 4.048601 16 H 4.328187 3.663940 4.737478 4.585686 3.279794 6 7 8 9 10 6 H 0.000000 7 H 5.169109 0.000000 8 H 3.847849 1.804429 0.000000 9 H 4.289280 2.479647 3.097704 0.000000 10 H 2.479648 4.289281 3.858845 2.369708 0.000000 11 C 4.550055 3.721128 3.070140 4.297530 4.648309 12 H 4.808940 3.181334 3.053268 3.571437 4.325769 13 C 3.720472 4.550727 3.520608 4.648729 4.296206 14 H 3.181772 4.808886 3.866354 4.325421 3.569867 15 H 5.322050 3.910294 3.278881 5.022741 5.585493 16 H 3.908825 5.323346 4.049195 5.585855 5.020920 11 12 13 14 15 11 C 0.000000 12 H 1.083267 0.000000 13 C 1.327445 2.124329 0.000000 14 H 2.124330 2.515592 1.083267 0.000000 15 H 1.081899 1.807285 2.126237 3.100880 0.000000 16 H 2.126236 3.100879 1.081899 1.807284 2.523929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526168 2.1421312 1.5921818 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 133.9971024524 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 0.000335 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717729230268E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.000258562 0.000026088 0.000076418 2 6 0.000099074 -0.000028779 -0.000109475 3 6 0.000259251 -0.000024799 0.000077350 4 6 0.000098424 0.000030001 -0.000109978 5 1 0.000007033 0.000004088 -0.000036716 6 1 0.000007802 -0.000001827 -0.000006464 7 1 0.000007796 0.000001932 -0.000006366 8 1 0.000007165 -0.000004143 -0.000037335 9 1 0.000024035 0.000005101 0.000035217 10 1 0.000024146 -0.000004782 0.000034577 11 6 -0.000338756 -0.000304328 0.000040393 12 1 -0.000284306 0.000201156 0.000380548 13 6 -0.000340238 0.000301898 0.000040245 14 1 -0.000283130 -0.000202938 0.000381028 15 1 0.000225955 0.000207392 -0.000379933 16 1 0.000227187 -0.000206059 -0.000379508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381028 RMS 0.000184047 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511552596 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 1.455934 0.739258 -0.234125 2 6 0 0.809273 1.507861 0.645934 3 6 0 1.461369 -0.728988 -0.234386 4 6 0 0.819907 -1.502674 0.645023 5 1 0 0.209639 1.117427 1.456613 6 1 0 0.831933 2.587235 0.615025 7 1 0 0.850565 -2.581839 0.613734 8 1 0 0.216933 -1.116980 1.455495 9 1 0 2.054315 -1.177381 -1.037566 10 1 0 2.045100 1.192314 -1.037470 11 6 0 -2.167884 -0.671085 -0.426107 12 1 0 -1.513686 -1.263316 -1.052883 13 6 0 -2.172201 0.656354 -0.426752 14 1 0 -1.521861 1.252218 -1.054098 15 1 0 -2.811074 -1.271103 0.202264 16 1 0 -2.819278 1.252787 0.201041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 1.468256 2.490720 0.000000 4 C 2.490721 3.010554 1.335449 0.000000 5 H 2.134211 1.081295 2.799206 2.809989 0.000000 6 H 2.127311 1.080054 3.480664 4.090037 1.804398 7 H 3.480664 4.090036 2.127310 1.080054 3.847831 8 H 2.799207 2.809991 2.134211 1.081296 2.234420 9 H 2.162657 3.405118 1.094413 2.112034 3.858744 10 H 1.094413 2.112034 2.162657 3.405120 3.097575 11 C 3.893326 3.841945 3.634775 3.281121 3.520799 12 H 3.674141 3.995190 3.131517 2.895831 3.864629 13 C 3.634191 3.280992 3.893457 3.842241 3.071289 14 H 3.130934 2.896489 3.673794 3.995037 3.052856 15 H 4.737019 4.585455 4.328779 3.665199 4.050084 16 H 4.327877 3.664612 4.737190 4.586214 3.281634 6 7 8 9 10 6 H 0.000000 7 H 5.169108 0.000000 8 H 3.847834 1.804401 0.000000 9 H 4.289244 2.479579 3.097576 0.000000 10 H 2.479580 4.289245 3.858744 2.369713 0.000000 11 C 4.549671 3.720657 3.070277 4.296183 4.647069 12 H 4.807347 3.178963 3.050970 3.569069 4.323808 13 C 3.720002 4.550343 3.520728 4.647485 4.294864 14 H 3.179400 4.807293 3.864526 4.323454 3.567503 15 H 5.322465 3.910875 3.280727 5.021750 5.584603 16 H 3.909408 5.323760 4.050683 5.584960 5.019934 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 C 1.327446 2.123867 0.000000 14 H 2.123867 2.515547 1.082385 0.000000 15 H 1.081002 1.805179 2.125773 3.099623 0.000000 16 H 2.125773 3.099624 1.081002 1.805177 2.523904 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527708 2.1430917 1.5926913 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 134.0106579693 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717709678532E-01 A.U. after 9 cycles NFock= 8 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 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 0.000275698 0.000001162 0.000054504 2 6 0.000086720 0.000000261 -0.000084878 3 6 0.000276403 0.000000737 0.000055177 4 6 0.000086132 0.000000461 -0.000085176 5 1 -0.000007214 0.000000109 -0.000017895 6 1 0.000008161 0.000000060 -0.000006393 7 1 0.000008200 0.000000007 -0.000006334 8 1 -0.000007449 -0.000000140 -0.000018080 9 1 0.000038060 0.000000162 0.000015685 10 1 0.000037817 0.000000091 0.000015470 11 6 -0.000343404 -0.000001994 0.000033486 12 1 0.000034301 0.000001211 0.000071014 13 6 -0.000343073 -0.000000496 0.000033859 14 1 0.000034366 -0.000000942 0.000071080 15 1 -0.000092387 0.000000332 -0.000065790 16 1 -0.000092331 -0.000001022 -0.000065730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343404 RMS 0.000098765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006871609 Magnitude of analytic gradient = 0.0006842661 Magnitude of difference = 0.0000079379 Angle between gradients (degrees)= 0.6176 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821898333 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.66553 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468004 0.739303 -0.231644 2 6 0 0.813023 1.507881 0.642301 3 6 0 1.473473 -0.728950 -0.231873 4 6 0 0.823630 -1.502663 0.641377 5 1 0 0.205740 1.117476 1.447381 6 1 0 0.836138 2.587272 0.611757 7 1 0 0.854796 -2.581842 0.610501 8 1 0 0.212900 -1.117045 1.446160 9 1 0 2.074234 -1.177308 -1.029318 10 1 0 2.064878 1.192372 -1.029343 11 6 0 -2.182870 -0.671132 -0.424816 12 1 0 -1.499099 -1.263106 -1.021258 13 6 0 -2.187170 0.656292 -0.425441 14 1 0 -1.507241 1.252124 -1.022433 15 1 0 -2.855817 -1.271313 0.173063 16 1 0 -2.863991 1.252662 0.171877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 C 1.468264 2.490741 0.000000 4 C 2.490742 3.010563 1.335475 0.000000 5 H 2.134350 1.081371 2.799345 2.810082 0.000000 6 H 2.127338 1.080070 3.480695 4.090061 1.804431 7 H 3.480695 4.090060 2.127337 1.080070 3.847934 8 H 2.799347 2.810085 2.134352 1.081373 2.234533 9 H 2.162684 3.405174 1.094466 2.112128 3.858931 10 H 1.094465 2.112127 2.162683 3.405175 3.097768 11 C 3.918612 3.855154 3.661887 3.296552 3.522740 12 H 3.665629 3.973879 3.121641 2.866499 3.829860 13 C 3.661249 3.296428 3.918759 3.855400 3.073463 14 H 3.120963 2.867119 3.665282 3.973673 3.008723 15 H 4.785582 4.626499 4.381882 3.716339 4.086971 16 H 4.380930 3.715760 4.785750 4.627180 3.326926 6 7 8 9 10 6 H 0.000000 7 H 5.169147 0.000000 8 H 3.847937 1.804435 0.000000 9 H 4.289297 2.479667 3.097771 0.000000 10 H 2.479668 4.289298 3.858931 2.369699 0.000000 11 C 4.561369 3.734984 3.072312 4.329500 4.677762 12 H 4.790144 3.153176 3.006731 3.574372 4.327976 13 C 3.734281 4.562043 3.522493 4.678282 4.328047 14 H 3.153509 4.790092 3.829595 4.327718 3.572625 15 H 5.358326 3.959480 3.325899 5.075427 5.632829 16 H 3.957984 5.359588 4.087367 5.633266 5.073491 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 C 1.327431 2.124271 0.000000 14 H 2.124273 2.515244 1.083383 0.000000 15 H 1.081912 1.807527 2.126254 3.100904 0.000000 16 H 2.126253 3.100902 1.081912 1.807525 2.523988 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650420 2.1184555 1.5771884 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 133.8719664159 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717019319524E-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 0.000243763 0.000025074 0.000073074 2 6 0.000099404 -0.000027528 -0.000102564 3 6 0.000244534 -0.000023958 0.000074153 4 6 0.000098777 0.000028807 -0.000103071 5 1 0.000007809 0.000003788 -0.000034038 6 1 0.000007725 -0.000001711 -0.000006139 7 1 0.000007728 0.000001819 -0.000006019 8 1 0.000007968 -0.000003856 -0.000034734 9 1 0.000021947 0.000004851 0.000033360 10 1 0.000022077 -0.000004519 0.000032627 11 6 -0.000325903 -0.000306718 0.000037211 12 1 -0.000307617 0.000202145 0.000365595 13 6 -0.000327209 0.000304384 0.000037159 14 1 -0.000306530 -0.000204224 0.000366178 15 1 0.000252183 0.000209665 -0.000366659 16 1 0.000253343 -0.000208020 -0.000366133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366659 RMS 0.000182843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552896690 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 1.467466 0.739302 -0.231851 2 6 0 0.812980 1.507880 0.642412 3 6 0 1.472934 -0.728953 -0.232082 4 6 0 0.823588 -1.502662 0.641488 5 1 0 0.206198 1.117478 1.447823 6 1 0 0.836060 2.587272 0.611844 7 1 0 0.854716 -2.581842 0.610587 8 1 0 0.213366 -1.117044 1.446606 9 1 0 2.073221 -1.177314 -1.029829 10 1 0 2.063873 1.192372 -1.029849 11 6 0 -2.182325 -0.671130 -0.424731 12 1 0 -1.497672 -1.263081 -1.018567 13 6 0 -2.186626 0.656294 -0.425356 14 1 0 -1.505813 1.252110 -1.019741 15 1 0 -2.856178 -1.271300 0.170495 16 1 0 -2.864352 1.252647 0.169310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 1.468265 2.490723 0.000000 4 C 2.490724 3.010560 1.335440 0.000000 5 H 2.134273 1.081335 2.799287 2.810068 0.000000 6 H 2.127319 1.080071 3.480684 4.090060 1.804406 7 H 3.480685 4.090058 2.127318 1.080071 3.847923 8 H 2.799288 2.810069 2.134273 1.081336 2.234534 9 H 2.162666 3.405123 1.094428 2.112045 3.858835 10 H 1.094428 2.112045 2.162667 3.405125 3.097648 11 C 3.917589 3.854702 3.660789 3.296025 3.522872 12 H 3.663401 3.971925 3.119031 2.863814 3.827965 13 C 3.660154 3.295900 3.917735 3.854950 3.073613 14 H 3.118354 2.864432 3.663052 3.971720 3.006324 15 H 4.785217 4.627014 4.381486 3.716993 4.088518 16 H 4.380537 3.716415 4.785384 4.627697 3.328836 6 7 8 9 10 6 H 0.000000 7 H 5.169147 0.000000 8 H 3.847926 1.804409 0.000000 9 H 4.289262 2.479600 3.097649 0.000000 10 H 2.479602 4.289263 3.858835 2.369704 0.000000 11 C 4.560956 3.734478 3.072471 4.328053 4.676431 12 H 4.788503 3.150715 3.004340 3.571940 4.325965 13 C 3.733777 4.561630 3.522632 4.676944 4.326607 14 H 3.151047 4.788450 3.827706 4.325701 3.570200 15 H 5.358730 3.960042 3.327815 5.074307 5.631821 16 H 3.958549 5.359991 4.088920 5.632253 5.072378 11 12 13 14 15 11 C 0.000000 12 H 1.082496 0.000000 13 C 1.327432 2.123808 0.000000 14 H 2.123808 2.515205 1.082495 0.000000 15 H 1.081007 1.805402 2.125785 3.099637 0.000000 16 H 2.125785 3.099638 1.081007 1.805401 2.523961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651726 2.1194637 1.5777294 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 133.8859935703 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716999605321E-01 A.U. after 9 cycles NFock= 8 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 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 0.000260666 0.000001134 0.000052011 2 6 0.000087773 0.000000408 -0.000078129 3 6 0.000261482 0.000000650 0.000052802 4 6 0.000087184 0.000000331 -0.000078406 5 1 -0.000005677 0.000000153 -0.000016453 6 1 0.000008088 0.000000072 -0.000005977 7 1 0.000008141 -0.000000005 -0.000005902 8 1 -0.000005934 -0.000000172 -0.000016659 9 1 0.000035471 0.000000153 0.000014715 10 1 0.000035197 0.000000079 0.000014466 11 6 -0.000330516 -0.000002198 0.000029073 12 1 0.000028170 0.000001313 0.000070018 13 6 -0.000330096 -0.000000199 0.000029628 14 1 0.000028250 -0.000001085 0.000070114 15 1 -0.000084137 0.000000547 -0.000065695 16 1 -0.000084064 -0.000001181 -0.000065606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330516 RMS 0.000094343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569514 Magnitude of analytic gradient = 0.0006536252 Magnitude of difference = 0.0000090679 Angle between gradients (degrees)= 0.7376 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855869807 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 9.92666 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479548 0.739348 -0.229345 2 6 0 0.817113 1.507906 0.638964 3 6 0 1.485059 -0.728916 -0.229535 4 6 0 0.827692 -1.502653 0.638027 5 1 0 0.203123 1.117546 1.439005 6 1 0 0.840586 2.587315 0.608701 7 1 0 0.859276 -2.581848 0.607491 8 1 0 0.210132 -1.117121 1.437666 9 1 0 2.092787 -1.177246 -1.021716 10 1 0 2.083269 1.192430 -1.021884 11 6 0 -2.197710 -0.671179 -0.423652 12 1 0 -1.485674 -1.262893 -0.986462 13 6 0 -2.201988 0.656231 -0.424247 14 1 0 -1.493771 1.252020 -0.987576 15 1 0 -2.899155 -1.271500 0.140324 16 1 0 -2.907288 1.252522 0.139195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 1.468275 2.490746 0.000000 4 C 2.490747 3.010578 1.335463 0.000000 5 H 2.134406 1.081403 2.799430 2.810178 0.000000 6 H 2.127340 1.080088 3.480714 4.090094 1.804435 7 H 3.480715 4.090092 2.127339 1.080088 3.848048 8 H 2.799432 2.810181 2.134408 1.081406 2.234679 9 H 2.162694 3.405178 1.094479 2.112132 3.859022 10 H 1.094477 2.112130 2.162693 3.405180 3.097828 11 C 3.943294 3.868684 3.688333 3.312336 3.526050 12 H 3.657149 3.952488 3.111804 2.836920 3.794920 13 C 3.687629 3.312211 3.943458 3.868872 3.077187 14 H 3.111009 2.837480 3.656797 3.952215 2.964090 15 H 4.832516 4.667374 4.433116 3.767032 4.125317 16 H 4.432099 3.766451 4.832677 4.667966 3.373779 6 7 8 9 10 6 H 0.000000 7 H 5.169197 0.000000 8 H 3.848052 1.804439 0.000000 9 H 4.289310 2.479671 3.097832 0.000000 10 H 2.479672 4.289311 3.859022 2.369694 0.000000 11 C 4.573268 3.749543 3.075885 4.361438 4.707196 12 H 4.772854 3.127159 2.961993 3.579660 4.332115 13 C 3.748777 4.573946 3.525596 4.707834 4.359829 14 H 3.127353 4.772800 3.794459 4.331962 3.577701 15 H 5.394024 4.007625 3.372624 5.126276 5.678576 16 H 4.006079 5.395248 4.125475 5.679105 5.124195 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 C 1.327417 2.124200 0.000000 14 H 2.124202 2.514926 1.083456 0.000000 15 H 1.081887 1.807664 2.126248 3.100874 0.000000 16 H 2.126246 3.100871 1.081886 1.807663 2.524036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772616 2.0944963 1.5620649 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 133.7434070484 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716349058647E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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=1.00D-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 0.000228622 0.000022766 0.000068087 2 6 0.000102872 -0.000024865 -0.000090379 3 6 0.000229483 -0.000021827 0.000069337 4 6 0.000102254 0.000026235 -0.000090901 5 1 0.000008571 0.000003299 -0.000029857 6 1 0.000007972 -0.000001523 -0.000005484 7 1 0.000007983 0.000001639 -0.000005340 8 1 0.000008751 -0.000003381 -0.000030643 9 1 0.000020068 0.000004369 0.000030210 10 1 0.000020212 -0.000004020 0.000029372 11 6 -0.000316093 -0.000295996 0.000029907 12 1 -0.000316549 0.000194365 0.000334852 13 6 -0.000317108 0.000293724 0.000029973 14 1 -0.000315634 -0.000196689 0.000335533 15 1 0.000263798 0.000202848 -0.000337647 16 1 0.000264797 -0.000200941 -0.000337019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337647 RMS 0.000175887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579906265 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 1.479008 0.739347 -0.229562 2 6 0 0.817062 1.507905 0.639072 3 6 0 1.484516 -0.728919 -0.229753 4 6 0 0.827643 -1.502653 0.638136 5 1 0 0.203571 1.117550 1.439456 6 1 0 0.840501 2.587316 0.608783 7 1 0 0.859189 -2.581849 0.607571 8 1 0 0.210590 -1.117122 1.438122 9 1 0 2.091774 -1.177251 -1.022245 10 1 0 2.082265 1.192428 -1.022408 11 6 0 -2.197154 -0.671177 -0.423555 12 1 0 -1.484270 -1.262872 -0.983659 13 6 0 -2.201433 0.656233 -0.424151 14 1 0 -1.492367 1.252010 -0.984774 15 1 0 -2.899474 -1.271487 0.137660 16 1 0 -2.907608 1.252507 0.136530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 1.468276 2.490729 0.000000 4 C 2.490731 3.010577 1.335432 0.000000 5 H 2.134337 1.081371 2.799379 2.810168 0.000000 6 H 2.127323 1.080090 3.480705 4.090095 1.804414 7 H 3.480705 4.090093 2.127322 1.080089 3.848041 8 H 2.799380 2.810170 2.134337 1.081372 2.234683 9 H 2.162678 3.405133 1.094444 2.112056 3.858937 10 H 1.094444 2.112056 2.162679 3.405135 3.097720 11 C 3.942255 3.868213 3.687219 3.311787 3.526165 12 H 3.654936 3.950518 3.109207 2.834193 3.792981 13 C 3.686518 3.311661 3.942418 3.868403 3.077319 14 H 3.108414 2.834752 3.654581 3.950246 2.961617 15 H 4.832123 4.667877 4.432690 3.767667 4.126871 16 H 4.431676 3.767087 4.832284 4.668471 3.375688 6 7 8 9 10 6 H 0.000000 7 H 5.169199 0.000000 8 H 3.848045 1.804417 0.000000 9 H 4.289277 2.479610 3.097721 0.000000 10 H 2.479612 4.289279 3.858937 2.369698 0.000000 11 C 4.572838 3.749016 3.076026 4.359982 4.705855 12 H 4.771203 3.124662 2.959529 3.577277 4.330147 13 C 3.748252 4.573515 3.525721 4.706486 4.358381 14 H 3.124858 4.771147 3.792528 4.329986 3.575326 15 H 5.394417 4.008168 3.374541 5.125116 5.677531 16 H 4.006627 5.395640 4.127038 5.678055 5.123044 11 12 13 14 15 11 C 0.000000 12 H 1.082600 0.000000 13 C 1.327418 2.123756 0.000000 14 H 2.123756 2.514895 1.082599 0.000000 15 H 1.081013 1.805612 2.125794 3.099652 0.000000 16 H 2.125795 3.099653 1.081013 1.805611 2.524008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773819 2.0955048 1.5626090 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 133.7573271970 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330856337E-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 0.000244341 0.000001076 0.000048942 2 6 0.000092789 0.000000504 -0.000067300 3 6 0.000245288 0.000000586 0.000049869 4 6 0.000092170 0.000000285 -0.000067567 5 1 -0.000003450 0.000000180 -0.000014331 6 1 0.000008340 0.000000078 -0.000005227 7 1 0.000008407 -0.000000008 -0.000005134 8 1 -0.000003739 -0.000000181 -0.000014564 9 1 0.000032398 0.000000138 0.000013344 10 1 0.000032085 0.000000072 0.000013057 11 6 -0.000320385 -0.000002345 0.000021079 12 1 0.000020425 0.000001323 0.000065719 13 6 -0.000319872 0.000000011 0.000021831 14 1 0.000020520 -0.000001152 0.000065847 15 1 -0.000074702 0.000000709 -0.000062843 16 1 -0.000074613 -0.000001276 -0.000062722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320385 RMS 0.000089958 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 = 0.0006265164 Magnitude of analytic gradient = 0.0006232474 Magnitude of difference = 0.0000093186 Angle between gradients (degrees)= 0.8001 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872827024 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18772 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491126 0.739393 -0.227046 2 6 0 0.821818 1.507935 0.635971 3 6 0 1.496688 -0.728883 -0.227185 4 6 0 0.832364 -1.502642 0.635021 5 1 0 0.201748 1.117633 1.431374 6 1 0 0.845577 2.587363 0.605921 7 1 0 0.864310 -2.581853 0.604771 8 1 0 0.208572 -1.117202 1.429888 9 1 0 2.110827 -1.177188 -1.014436 10 1 0 2.101106 1.192487 -1.014786 11 6 0 -2.213197 -0.671229 -0.422838 12 1 0 -1.475606 -1.262715 -0.952025 13 6 0 -2.217448 0.656168 -0.423392 14 1 0 -1.483647 1.251928 -0.953057 15 1 0 -2.940450 -1.271673 0.107185 16 1 0 -2.948532 1.252381 0.106135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 C 1.468287 2.490751 0.000000 4 C 2.490753 3.010595 1.335451 0.000000 5 H 2.134459 1.081428 2.799519 2.810284 0.000000 6 H 2.127336 1.080107 3.480732 4.090129 1.804437 7 H 3.480732 4.090127 2.127334 1.080107 3.848175 8 H 2.799521 2.810287 2.134461 1.081431 2.234845 9 H 2.162706 3.405183 1.094490 2.112131 3.859115 10 H 1.094488 2.112128 2.162706 3.405185 3.097880 11 C 3.968652 3.883445 3.715488 3.329528 3.531302 12 H 3.651784 3.934004 3.105624 2.811228 3.762999 13 C 3.714700 3.329398 3.968837 3.883562 3.083118 14 H 3.104683 2.811711 3.651424 3.933644 2.923030 15 H 4.878008 4.707493 4.482702 3.816554 4.163612 16 H 4.481599 3.815963 4.878164 4.707977 3.420334 6 7 8 9 10 6 H 0.000000 7 H 5.169249 0.000000 8 H 3.848180 1.804442 0.000000 9 H 4.289319 2.479661 3.097885 0.000000 10 H 2.479662 4.289320 3.859116 2.369695 0.000000 11 C 4.586160 3.765304 3.081632 4.393537 4.736776 12 H 4.757960 3.104665 2.920811 3.587995 4.338758 13 C 3.764455 4.586843 3.530589 4.737562 4.391730 14 H 3.104687 4.757899 3.762287 4.338734 3.585778 15 H 5.429078 4.054672 3.419027 5.175168 5.722604 16 H 4.053051 5.430262 4.163478 5.723251 5.172900 11 12 13 14 15 11 C 0.000000 12 H 1.083483 0.000000 13 C 1.327404 2.124122 0.000000 14 H 2.124125 2.514656 1.083484 0.000000 15 H 1.081829 1.807699 2.126220 3.100798 0.000000 16 H 2.126218 3.100793 1.081828 1.807699 2.524066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889122 2.0697778 1.5465950 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 133.6064904895 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726924853E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 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 0.000212317 0.000019503 0.000061503 2 6 0.000107039 -0.000021203 -0.000074751 3 6 0.000213295 -0.000018764 0.000062978 4 6 0.000106389 0.000022694 -0.000075332 5 1 0.000009123 0.000002696 -0.000024777 6 1 0.000008329 -0.000001296 -0.000004607 7 1 0.000008348 0.000001421 -0.000004434 8 1 0.000009316 -0.000002799 -0.000025682 9 1 0.000018320 0.000003732 0.000026148 10 1 0.000018472 -0.000003359 0.000025177 11 6 -0.000305890 -0.000274027 0.000020122 12 1 -0.000310057 0.000179238 0.000293483 13 6 -0.000306529 0.000271801 0.000020334 14 1 -0.000309377 -0.000181730 0.000294245 15 1 0.000260069 0.000188095 -0.000297564 16 1 0.000260835 -0.000186002 -0.000296844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310057 RMS 0.000163749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587797816 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 1.490612 0.739392 -0.227260 2 6 0 0.821757 1.507936 0.636065 3 6 0 1.496172 -0.728885 -0.227401 4 6 0 0.832305 -1.502643 0.635116 5 1 0 0.202153 1.117638 1.431797 6 1 0 0.845483 2.587364 0.605986 7 1 0 0.864213 -2.581855 0.604834 8 1 0 0.208987 -1.117205 1.430318 9 1 0 2.109874 -1.177193 -1.014950 10 1 0 2.100164 1.192485 -1.015293 11 6 0 -2.212657 -0.671227 -0.422729 12 1 0 -1.474254 -1.262700 -0.949177 13 6 0 -2.216908 0.656170 -0.423284 14 1 0 -1.482296 1.251921 -0.950209 15 1 0 -2.940748 -1.271660 0.104496 16 1 0 -2.948830 1.252367 0.103445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 1.468288 2.490738 0.000000 4 C 2.490739 3.010597 1.335424 0.000000 5 H 2.134401 1.081402 2.799477 2.810279 0.000000 6 H 2.127320 1.080108 3.480724 4.090133 1.804420 7 H 3.480724 4.090130 2.127319 1.080108 3.848174 8 H 2.799478 2.810282 2.134401 1.081404 2.234854 9 H 2.162693 3.405145 1.094461 2.112065 3.859044 10 H 1.094460 2.112065 2.162693 3.405148 3.097789 11 C 3.967651 3.882971 3.714416 3.328976 3.531376 12 H 3.649654 3.932058 3.103119 2.808518 3.761036 13 C 3.713631 3.328845 3.967834 3.883089 3.083202 14 H 3.102181 2.808998 3.649290 3.931699 2.920506 15 H 4.877637 4.707988 4.482300 3.817177 4.165129 16 H 4.481200 3.816585 4.877792 4.708475 3.422187 6 7 8 9 10 6 H 0.000000 7 H 5.169254 0.000000 8 H 3.848179 1.804424 0.000000 9 H 4.289290 2.479607 3.097790 0.000000 10 H 2.479609 4.289293 3.859045 2.369698 0.000000 11 C 4.585727 3.764773 3.081726 4.392152 4.735502 12 H 4.756334 3.102185 2.918298 3.585752 4.336908 13 C 3.763927 4.586409 3.530675 4.736278 4.390355 14 H 3.102210 4.756270 3.760333 4.336874 3.583544 15 H 5.429466 4.055204 3.420890 5.174057 5.721602 16 H 4.053588 5.430649 4.165005 5.722242 5.171798 11 12 13 14 15 11 C 0.000000 12 H 1.082693 0.000000 13 C 1.327404 2.123714 0.000000 14 H 2.123714 2.514634 1.082693 0.000000 15 H 1.081019 1.805799 2.125799 3.099668 0.000000 16 H 2.125800 3.099669 1.081020 1.805798 2.524039 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890349 2.0707415 1.5471152 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 133.6197709758 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711421112E-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 0.000226093 0.000000990 0.000045043 2 6 0.000099057 0.000000532 -0.000054034 3 6 0.000227214 0.000000543 0.000046146 4 6 0.000098353 0.000000323 -0.000054321 5 1 -0.000000936 0.000000187 -0.000011792 6 1 0.000008703 0.000000077 -0.000004264 7 1 0.000008784 -0.000000003 -0.000004150 8 1 -0.000001273 -0.000000166 -0.000012064 9 1 0.000028962 0.000000115 0.000011674 10 1 0.000028593 0.000000068 0.000011335 11 6 -0.000309722 -0.000002404 0.000011361 12 1 0.000012525 0.000001253 0.000059059 13 6 -0.000309125 0.000000124 0.000012310 14 1 0.000012633 -0.000001144 0.000059219 15 1 -0.000064982 0.000000796 -0.000057839 16 1 -0.000064879 -0.000001291 -0.000057685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309722 RMS 0.000085251 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 = 0.0005934232 Magnitude of analytic gradient = 0.0005906356 Magnitude of difference = 0.0000087735 Angle between gradients (degrees)= 0.8051 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868902960 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.44871 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502720 0.739439 -0.224774 2 6 0 0.827269 1.507965 0.633436 3 6 0 1.508350 -0.728849 -0.224847 4 6 0 0.837773 -1.502625 0.632469 5 1 0 0.201870 1.117729 1.424713 6 1 0 0.851236 2.587411 0.603527 7 1 0 0.870027 -2.581852 0.602457 8 1 0 0.208450 -1.117277 1.423035 9 1 0 2.128228 -1.177138 -1.007611 10 1 0 2.118241 1.192544 -1.008200 11 6 0 -2.229451 -0.671283 -0.422467 12 1 0 -1.469143 -1.262580 -0.918686 13 6 0 -2.233667 0.656101 -0.422964 14 1 0 -1.477116 1.251848 -0.919608 15 1 0 -2.979674 -1.271829 0.074231 16 1 0 -2.987690 1.252238 0.073286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 1.468299 2.490755 0.000000 4 C 2.490757 3.010608 1.335438 0.000000 5 H 2.134507 1.081446 2.799605 2.810387 0.000000 6 H 2.127325 1.080126 3.480745 4.090160 1.804436 7 H 3.480744 4.090158 2.127324 1.080126 3.848303 8 H 2.799608 2.810392 2.134510 1.081450 2.235017 9 H 2.162721 3.405189 1.094500 2.112127 3.859206 10 H 1.094498 2.112124 2.162720 3.405191 3.097925 11 C 3.994787 3.899691 3.743464 3.348414 3.538921 12 H 3.649872 3.918994 3.103505 2.790262 3.734927 13 C 3.742568 3.348281 3.995001 3.899715 3.091740 14 H 3.102383 2.790651 3.649501 3.918516 2.886663 15 H 4.922038 4.746870 4.530633 3.864944 4.201906 16 H 4.529413 3.864333 4.922191 4.747222 3.466661 6 7 8 9 10 6 H 0.000000 7 H 5.169297 0.000000 8 H 3.848309 1.804442 0.000000 9 H 4.289324 2.479639 3.097931 0.000000 10 H 2.479640 4.289326 3.859207 2.369703 0.000000 11 C 4.600259 3.782526 3.090008 4.425794 4.766483 12 H 4.745916 3.086433 2.884283 3.599484 4.347984 13 C 3.781570 4.600950 3.537869 4.767464 4.423728 14 H 3.086242 4.745841 3.733880 4.348129 3.596937 15 H 5.463493 4.100656 3.465154 5.222070 5.764852 16 H 4.098926 5.464635 4.201396 5.765659 5.219550 11 12 13 14 15 11 C 0.000000 12 H 1.083482 0.000000 13 C 1.327391 2.124047 0.000000 14 H 2.124051 2.514441 1.083485 0.000000 15 H 1.081756 1.807671 2.126180 3.100700 0.000000 16 H 2.126177 3.100694 1.081755 1.807671 2.524079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997086 2.0441408 1.5307192 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 133.4587185120 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157943488E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 0.000194566 0.000015668 0.000053597 2 6 0.000109601 -0.000016959 -0.000057924 3 6 0.000195723 -0.000015169 0.000055390 4 6 0.000108856 0.000018600 -0.000058637 5 1 0.000009285 0.000002056 -0.000019406 6 1 0.000008590 -0.000001048 -0.000003649 7 1 0.000008619 0.000001183 -0.000003441 8 1 0.000009483 -0.000002189 -0.000020480 9 1 0.000016688 0.000003026 0.000021640 10 1 0.000016840 -0.000002617 0.000020484 11 6 -0.000292515 -0.000246699 0.000009966 12 1 -0.000293101 0.000160795 0.000249691 13 6 -0.000292729 0.000244526 0.000010342 14 1 -0.000292691 -0.000163400 0.000250527 15 1 0.000246148 0.000169435 -0.000254450 16 1 0.000246639 -0.000167209 -0.000253649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293101 RMS 0.000148956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573463899 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 1.502257 0.739438 -0.224974 2 6 0 0.827200 1.507967 0.633511 3 6 0 1.507883 -0.728851 -0.225050 4 6 0 0.837706 -1.502627 0.632544 5 1 0 0.202212 1.117737 1.425087 6 1 0 0.851137 2.587414 0.603571 7 1 0 0.869925 -2.581855 0.602499 8 1 0 0.208804 -1.117283 1.423416 9 1 0 2.127377 -1.177142 -1.008084 10 1 0 2.117402 1.192542 -1.008665 11 6 0 -2.228949 -0.671282 -0.422351 12 1 0 -1.467890 -1.262570 -0.915871 13 6 0 -2.233166 0.656103 -0.422849 14 1 0 -1.475863 1.251845 -0.916792 15 1 0 -2.979949 -1.271816 0.071590 16 1 0 -2.987966 1.252226 0.070645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 1.468300 2.490745 0.000000 4 C 2.490747 3.010613 1.335415 0.000000 5 H 2.134461 1.081426 2.799574 2.810388 0.000000 6 H 2.127313 1.080127 3.480739 4.090166 1.804423 7 H 3.480739 4.090163 2.127311 1.080127 3.848308 8 H 2.799575 2.810392 2.134462 1.081428 2.235029 9 H 2.162710 3.405158 1.094477 2.112073 3.859151 10 H 1.094476 2.112073 2.162711 3.405162 3.097853 11 C 3.993869 3.899233 3.742481 3.347882 3.538949 12 H 3.647896 3.917129 3.101180 2.787649 3.732986 13 C 3.741588 3.347747 3.994080 3.899260 3.091769 14 H 3.100060 2.788035 3.647521 3.916652 2.884150 15 H 4.921713 4.747350 4.530281 3.865544 4.203340 16 H 4.529066 3.864933 4.921865 4.747705 3.468405 6 7 8 9 10 6 H 0.000000 7 H 5.169304 0.000000 8 H 3.848313 1.804428 0.000000 9 H 4.289301 2.479594 3.097854 0.000000 10 H 2.479597 4.289303 3.859152 2.369705 0.000000 11 C 4.599842 3.782014 3.090050 4.424540 4.765330 12 H 4.744362 3.084046 2.881783 3.597463 4.346320 13 C 3.781061 4.600531 3.537910 4.766301 4.422487 14 H 3.083858 4.744283 3.731949 4.346453 3.594929 15 H 5.463871 4.101170 3.466909 5.221057 5.763939 16 H 4.099445 5.465013 4.202843 5.764739 5.218548 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 C 1.327392 2.123682 0.000000 14 H 2.123682 2.514428 1.082772 0.000000 15 H 1.081027 1.805959 2.125801 3.099684 0.000000 16 H 2.125801 3.099684 1.081027 1.805959 2.524055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998389 2.0450204 1.5311928 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 133.4709368447 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145388278E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000205868 0.000000885 0.000040290 2 6 0.000103969 0.000000507 -0.000040329 3 6 0.000207245 0.000000508 0.000041639 4 6 0.000103093 0.000000416 -0.000040689 5 1 0.000001459 0.000000178 -0.000009156 6 1 0.000008969 0.000000071 -0.000003243 7 1 0.000009067 0.000000008 -0.000003105 8 1 0.000001041 -0.000000134 -0.000009492 9 1 0.000025365 0.000000090 0.000009871 10 1 0.000024910 0.000000066 0.000009454 11 6 -0.000295880 -0.000002347 0.000001931 12 1 0.000005767 0.000001114 0.000051455 13 6 -0.000295199 0.000000128 0.000003083 14 1 0.000005887 -0.000001064 0.000051648 15 1 -0.000055839 0.000000792 -0.000051772 16 1 -0.000055722 -0.000001219 -0.000051585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295880 RMS 0.000079958 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560625 Magnitude of analytic gradient = 0.0005539669 Magnitude of difference = 0.0000076812 Angle between gradients (degrees)= 0.7629 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854560468 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.70969 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514264 0.739484 -0.222568 2 6 0 0.833489 1.507995 0.631418 3 6 0 1.519988 -0.728816 -0.222551 4 6 0 0.843931 -1.502598 0.630424 5 1 0 0.203581 1.117830 1.419161 6 1 0 0.857584 2.587458 0.601575 7 1 0 0.876452 -2.581841 0.600614 8 1 0 0.209817 -1.117340 1.417213 9 1 0 2.144881 -1.177097 -1.001336 10 1 0 2.134521 1.192601 -1.002257 11 6 0 -2.246432 -0.671343 -0.422564 12 1 0 -1.466066 -1.262486 -0.886768 13 6 0 -2.250605 0.656032 -0.422987 14 1 0 -1.473954 1.251778 -0.887544 15 1 0 -3.016951 -1.271970 0.041756 16 1 0 -3.024884 1.252095 0.040954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 1.468311 2.490756 0.000000 4 C 2.490758 3.010612 1.335424 0.000000 5 H 2.134551 1.081458 2.799687 2.810481 0.000000 6 H 2.127310 1.080144 3.480752 4.090181 1.804431 7 H 3.480752 4.090178 2.127308 1.080144 3.848421 8 H 2.799689 2.810485 2.134555 1.081463 2.235180 9 H 2.162739 3.405195 1.094510 2.112123 3.859292 10 H 1.094508 2.112119 2.162738 3.405197 3.097964 11 C 4.021600 3.917436 3.772165 3.368993 3.549036 12 H 3.651220 3.907481 3.105238 2.774097 3.710921 13 C 3.771123 3.368864 4.021858 3.917335 3.103191 14 H 3.103881 2.774380 3.650843 3.906841 2.855337 15 H 4.964647 4.785582 4.576973 3.912305 4.240309 16 H 4.575596 3.911672 4.964806 4.785765 3.512900 6 7 8 9 10 6 H 0.000000 7 H 5.169334 0.000000 8 H 3.848428 1.804439 0.000000 9 H 4.289327 2.479609 3.097971 0.000000 10 H 2.479611 4.289329 3.859293 2.369720 0.000000 11 C 4.615578 3.801224 3.101105 4.458071 4.796152 12 H 4.736727 3.072522 2.852714 3.613773 4.359474 13 C 3.800128 4.616282 3.547514 4.797410 4.455646 14 H 3.072065 4.736629 3.709408 4.359856 3.610782 15 H 5.497327 4.145681 3.511100 5.267025 5.805319 16 H 4.143797 5.498428 4.239293 5.806359 5.264151 11 12 13 14 15 11 C 0.000000 12 H 1.083470 0.000000 13 C 1.327381 2.123983 0.000000 14 H 2.123988 2.514277 1.083473 0.000000 15 H 1.081686 1.807620 2.126138 3.100604 0.000000 16 H 2.126134 3.100597 1.081684 1.807621 2.524077 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094917 2.0177047 1.5145105 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 133.3000871760 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643353532E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.000175444 0.000011780 0.000044966 2 6 0.000109221 -0.000012681 -0.000041996 3 6 0.000176893 -0.000011583 0.000047239 4 6 0.000108289 0.000014517 -0.000042951 5 1 0.000009070 0.000001457 -0.000014318 6 1 0.000008620 -0.000000800 -0.000002745 7 1 0.000008665 0.000000947 -0.000002488 8 1 0.000009262 -0.000001632 -0.000015646 9 1 0.000015089 0.000002352 0.000017241 10 1 0.000015231 -0.000001887 0.000015812 11 6 -0.000274662 -0.000220013 0.000001228 12 1 -0.000272488 0.000142998 0.000210018 13 6 -0.000274407 0.000217906 0.000001788 14 1 -0.000272371 -0.000145723 0.000210938 15 1 0.000228978 0.000151086 -0.000214988 16 1 0.000229166 -0.000148723 -0.000214099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274662 RMS 0.000134113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542942785 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 1.513856 0.739483 -0.222750 2 6 0 0.833417 1.507998 0.631474 3 6 0 1.519576 -0.728818 -0.222736 4 6 0 0.843862 -1.502602 0.630482 5 1 0 0.203861 1.117839 1.419481 6 1 0 0.857485 2.587462 0.601602 7 1 0 0.876350 -2.581846 0.600639 8 1 0 0.210112 -1.117348 1.417543 9 1 0 2.144138 -1.177099 -1.001761 10 1 0 2.133793 1.192599 -1.002671 11 6 0 -2.245979 -0.671341 -0.422447 12 1 0 -1.464940 -1.262480 -0.884041 13 6 0 -2.250152 0.656033 -0.422870 14 1 0 -1.472828 1.251777 -0.884816 15 1 0 -3.017193 -1.271959 0.039210 16 1 0 -3.025127 1.252085 0.038407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 1.468312 2.490750 0.000000 4 C 2.490751 3.010618 1.335407 0.000000 5 H 2.134518 1.081443 2.799665 2.810486 0.000000 6 H 2.127300 1.080145 3.480748 4.090189 1.804423 7 H 3.480748 4.090185 2.127298 1.080145 3.848430 8 H 2.799666 2.810490 2.134518 1.081446 2.235196 9 H 2.162730 3.405172 1.094492 2.112081 3.859252 10 H 1.094492 2.112081 2.162731 3.405176 3.097911 11 C 4.020779 3.917007 3.771285 3.368496 3.549025 12 H 3.649436 3.905737 3.103136 2.771643 3.709048 13 C 3.770247 3.368364 4.021034 3.916909 3.103176 14 H 3.101783 2.771922 3.649053 3.905097 2.852896 15 H 4.964365 4.786035 4.576668 3.912869 4.241636 16 H 4.575295 3.912234 4.964523 4.786222 3.514506 6 7 8 9 10 6 H 0.000000 7 H 5.169342 0.000000 8 H 3.848437 1.804428 0.000000 9 H 4.289309 2.479573 3.097912 0.000000 10 H 2.479576 4.289312 3.859254 2.369721 0.000000 11 C 4.615188 3.800746 3.101107 4.456963 4.795137 12 H 4.735277 3.070283 2.850290 3.612006 4.358023 13 C 3.799654 4.615890 3.547520 4.796381 4.454553 14 H 3.069830 4.735175 3.707546 4.358389 3.609032 15 H 5.497685 4.146164 3.512720 5.266113 5.804500 16 H 4.144285 5.498786 4.240636 5.805530 5.263253 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 C 1.327381 2.123660 0.000000 14 H 2.123660 2.514270 1.082838 0.000000 15 H 1.081036 1.806093 2.125800 3.099698 0.000000 16 H 2.125800 3.099699 1.081037 1.806093 2.524056 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096254 2.0184862 1.5149303 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 133.3110986468 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633298043E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184124 0.000000778 0.000034868 2 6 0.000105871 0.000000464 -0.000027801 3 6 0.000185898 0.000000472 0.000036588 4 6 0.000104706 0.000000522 -0.000028312 5 1 0.000003455 0.000000161 -0.000006689 6 1 0.000008999 0.000000063 -0.000002303 7 1 0.000009122 0.000000021 -0.000002132 8 1 0.000002908 -0.000000097 -0.000007125 9 1 0.000021815 0.000000066 0.000008101 10 1 0.000021226 0.000000062 0.000007568 11 6 -0.000277643 -0.000002218 -0.000005767 12 1 0.000000774 0.000000953 0.000044205 13 6 -0.000276864 0.000000070 -0.000004387 14 1 0.000000910 -0.000000953 0.000044435 15 1 -0.000047716 0.000000735 -0.000045736 16 1 -0.000047585 -0.000001098 -0.000045512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277643 RMS 0.000073956 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 = 0.0005138485 Magnitude of analytic gradient = 0.0005123825 Magnitude of difference = 0.0000065011 Angle between gradients (degrees)= 0.7072 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847851826 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 10.97071 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525657 0.739529 -0.220479 2 6 0 0.840424 1.508025 0.629927 3 6 0 1.531520 -0.728783 -0.220329 4 6 0 0.850774 -1.502562 0.628891 5 1 0 0.206865 1.117936 1.414781 6 1 0 0.864560 2.587504 0.600073 7 1 0 0.883540 -2.581819 0.599266 8 1 0 0.212588 -1.117387 1.412431 9 1 0 2.160713 -1.177064 -0.995658 10 1 0 2.149802 1.192657 -0.997066 11 6 0 -2.264000 -0.671408 -0.423105 12 1 0 -1.465849 -1.262430 -0.856161 13 6 0 -2.268115 0.655958 -0.423427 14 1 0 -1.473626 1.251712 -0.856741 15 1 0 -3.052522 -1.272101 0.009713 16 1 0 -3.060347 1.251954 0.009101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335411 0.000000 3 C 1.468323 2.490755 0.000000 4 C 2.490756 3.010605 1.335411 0.000000 5 H 2.134591 1.081463 2.799762 2.810560 0.000000 6 H 2.127291 1.080162 3.480755 4.090191 1.804423 7 H 3.480754 4.090187 2.127289 1.080161 3.848525 8 H 2.799765 2.810566 2.134596 1.081469 2.235332 9 H 2.162759 3.405201 1.094520 2.112119 3.859373 10 H 1.094517 2.112115 2.162758 3.405203 3.097998 11 C 4.048864 3.936528 3.801365 3.391066 3.561566 12 H 3.655275 3.899073 3.110190 2.762206 3.690703 13 C 3.800116 3.390957 4.049195 3.936248 3.117365 14 H 3.108514 2.762373 3.654898 3.898200 2.828738 15 H 5.005933 4.823774 4.621856 3.958814 4.279030 16 H 4.620251 3.958158 5.006116 4.823729 3.559294 6 7 8 9 10 6 H 0.000000 7 H 5.169359 0.000000 8 H 3.848534 1.804432 0.000000 9 H 4.289329 2.479575 3.098007 0.000000 10 H 2.479576 4.289331 3.859375 2.369746 0.000000 11 C 4.631985 3.821246 3.114735 4.490166 4.825537 12 H 4.730054 3.062464 2.825721 3.630248 4.372669 13 C 3.819957 4.632713 3.559356 4.827208 4.487215 14 H 3.061659 4.729921 3.688508 4.373405 3.626624 15 H 5.530696 4.189931 3.557035 5.310143 5.844040 16 H 4.187820 5.531759 4.277291 5.845437 5.306744 11 12 13 14 15 11 C 0.000000 12 H 1.083462 0.000000 13 C 1.327372 2.123935 0.000000 14 H 2.123941 2.514154 1.083466 0.000000 15 H 1.081633 1.807584 2.126103 3.100530 0.000000 16 H 2.126098 3.100520 1.081630 1.807586 2.524067 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182210 1.9907547 1.4981171 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 133.1323747350 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182131245E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-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 0.000155331 0.000008211 0.000036182 2 6 0.000105705 -0.000008753 -0.000028172 3 6 0.000157274 -0.000008396 0.000039189 4 6 0.000104452 0.000010851 -0.000029519 5 1 0.000008583 0.000000940 -0.000009824 6 1 0.000008379 -0.000000569 -0.000001975 7 1 0.000008452 0.000000732 -0.000001648 8 1 0.000008750 -0.000001175 -0.000011525 9 1 0.000013473 0.000001779 0.000013337 10 1 0.000013579 -0.000001233 0.000011500 11 6 -0.000252645 -0.000198562 -0.000005227 12 1 -0.000254600 0.000128768 0.000178013 13 6 -0.000251810 0.000196530 -0.000004441 14 1 -0.000254830 -0.000131722 0.000179069 15 1 0.000215033 0.000136342 -0.000182986 16 1 0.000214875 -0.000133742 -0.000181972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254830 RMS 0.000121215 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579906886 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 1.525295 0.739528 -0.220645 2 6 0 0.840350 1.508029 0.629971 3 6 0 1.531152 -0.728784 -0.220499 4 6 0 0.850704 -1.502566 0.628937 5 1 0 0.207095 1.117946 1.415061 6 1 0 0.864463 2.587509 0.600089 7 1 0 0.883439 -2.581825 0.599279 8 1 0 0.212839 -1.117396 1.412724 9 1 0 2.160055 -1.177066 -0.996044 10 1 0 2.149165 1.192654 -0.997438 11 6 0 -2.263587 -0.671407 -0.422990 12 1 0 -1.464847 -1.262427 -0.853526 13 6 0 -2.267703 0.655959 -0.423312 14 1 0 -1.472625 1.251712 -0.854105 15 1 0 -3.052718 -1.272090 0.007258 16 1 0 -3.060544 1.251947 0.006646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 1.468324 2.490751 0.000000 4 C 2.490753 3.010613 1.335399 0.000000 5 H 2.134569 1.081453 2.799749 2.810570 0.000000 6 H 2.127284 1.080163 3.480753 4.090200 1.804418 7 H 3.480752 4.090196 2.127282 1.080162 3.848538 8 H 2.799750 2.810574 2.134569 1.081457 2.235351 9 H 2.162752 3.405184 1.094507 2.112088 3.859347 10 H 1.094507 2.112089 2.162753 3.405189 3.097961 11 C 4.048124 3.936126 3.800571 3.390602 3.561528 12 H 3.653671 3.897451 3.108297 2.759916 3.688909 13 C 3.799328 3.390490 4.048450 3.935851 3.117319 14 H 3.106626 2.760078 3.653286 3.896577 2.826387 15 H 5.005671 4.824190 4.621571 3.959331 4.280253 16 H 4.619973 3.958672 5.005853 4.824152 3.560765 6 7 8 9 10 6 H 0.000000 7 H 5.169369 0.000000 8 H 3.848546 1.804425 0.000000 9 H 4.289315 2.479547 3.097963 0.000000 10 H 2.479550 4.289319 3.859349 2.369745 0.000000 11 C 4.631621 3.820799 3.114713 4.489175 4.824634 12 H 4.728709 3.060376 2.823394 3.628707 4.371409 13 C 3.819515 4.632347 3.559341 4.826287 4.486244 14 H 3.059577 4.728569 3.686729 4.372124 3.625106 15 H 5.531026 4.190372 3.558528 5.309298 5.843284 16 H 4.188266 5.532089 4.278536 5.844668 5.305918 11 12 13 14 15 11 C 0.000000 12 H 1.082890 0.000000 13 C 1.327373 2.123645 0.000000 14 H 2.123645 2.514151 1.082891 0.000000 15 H 1.081046 1.806205 2.125797 3.099712 0.000000 16 H 2.125798 3.099713 1.081046 1.806206 2.524049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183506 1.9914529 1.4984923 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 133.1423455143 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173833323E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000161551 0.000000673 0.000029038 2 6 0.000104413 0.000000437 -0.000017212 3 6 0.000163954 0.000000433 0.000031336 4 6 0.000102799 0.000000608 -0.000017978 5 1 0.000004968 0.000000148 -0.000004512 6 1 0.000008755 0.000000057 -0.000001519 7 1 0.000008918 0.000000032 -0.000001296 8 1 0.000004221 -0.000000064 -0.000005108 9 1 0.000018466 0.000000046 0.000006484 10 1 0.000017665 0.000000054 0.000005767 11 6 -0.000255344 -0.000002093 -0.000011242 12 1 -0.000002509 0.000000818 0.000037998 13 6 -0.000254401 0.000000019 -0.000009557 14 1 -0.000002347 -0.000000863 0.000038278 15 1 -0.000040633 0.000000679 -0.000040375 16 1 -0.000040476 -0.000000985 -0.000040102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255344 RMS 0.000067309 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 = 0.0004673663 Magnitude of analytic gradient = 0.0004663331 Magnitude of difference = 0.0000055968 Angle between gradients (degrees)= 0.6751 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860212184 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 11.23180 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536791 0.739573 -0.218562 2 6 0 0.847999 1.508058 0.628957 3 6 0 1.542871 -0.728750 -0.218207 4 6 0 0.858202 -1.502514 0.627848 5 1 0 0.211694 1.118050 1.411626 6 1 0 0.872068 2.587552 0.598993 7 1 0 0.891224 -2.581786 0.598419 8 1 0 0.216609 -1.117416 1.408640 9 1 0 2.175701 -1.177040 -0.990579 10 1 0 2.163923 1.192708 -0.992746 11 6 0 -2.281986 -0.671481 -0.424045 12 1 0 -1.467899 -1.262408 -0.826486 13 6 0 -2.286021 0.655879 -0.424226 14 1 0 -1.475518 1.251641 -0.826790 15 1 0 -3.086653 -1.272222 -0.022198 16 1 0 -3.094325 1.251818 -0.022541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 1.468335 2.490751 0.000000 4 C 2.490752 3.010589 1.335400 0.000000 5 H 2.134628 1.081463 2.799832 2.810630 0.000000 6 H 2.127270 1.080178 3.480754 4.090192 1.804412 7 H 3.480753 4.090186 2.127267 1.080178 3.848618 8 H 2.799835 2.810636 2.134635 1.081471 2.235474 9 H 2.162781 3.405207 1.094530 2.112118 3.859449 10 H 1.094526 2.112113 2.162780 3.405210 3.098028 11 C 4.076316 3.956767 3.830820 3.414363 3.576388 12 H 3.661373 3.893222 3.117616 2.753813 3.673794 13 C 3.829255 3.414306 4.076770 3.956218 3.134093 14 H 3.115471 2.753848 3.661010 3.891991 2.806250 15 H 5.045999 4.861630 4.665434 4.004682 4.318373 16 H 4.663481 4.004002 5.046238 4.861258 3.606175 6 7 8 9 10 6 H 0.000000 7 H 5.169374 0.000000 8 H 3.848629 1.804423 0.000000 9 H 4.289330 2.479537 3.098040 0.000000 10 H 2.479538 4.289333 3.859451 2.369778 0.000000 11 C 4.649297 3.842390 3.130586 4.521894 4.854351 12 H 4.725423 3.055580 2.802567 3.648291 4.386954 13 C 3.840816 4.650071 3.573112 4.856677 4.518119 14 H 3.054288 4.725235 3.670541 4.388247 3.643699 15 H 5.563740 4.233631 3.603166 5.351560 5.881020 16 H 4.231166 5.564774 4.315534 5.882994 5.347332 11 12 13 14 15 11 C 0.000000 12 H 1.083463 0.000000 13 C 1.327365 2.123902 0.000000 14 H 2.123909 2.514060 1.083469 0.000000 15 H 1.081601 1.807579 2.126078 3.100485 0.000000 16 H 2.126071 3.100472 1.081596 1.807582 2.524052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259177 1.9636089 1.4816993 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 132.9580189051 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772380190E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-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 0.000134691 0.000005104 0.000027561 2 6 0.000099619 -0.000005322 -0.000016705 3 6 0.000137481 -0.000005769 0.000031717 4 6 0.000097840 0.000007784 -0.000018660 5 1 0.000007951 0.000000514 -0.000005976 6 1 0.000007897 -0.000000368 -0.000001367 7 1 0.000008019 0.000000550 -0.000000931 8 1 0.000008036 -0.000000827 -0.000008228 9 1 0.000011841 0.000001336 0.000010101 10 1 0.000011851 -0.000000676 0.000007655 11 6 -0.000227708 -0.000184073 -0.000009430 12 1 -0.000242741 0.000119095 0.000153870 13 6 -0.000226016 0.000182106 -0.000008328 14 1 -0.000243458 -0.000122531 0.000155168 15 1 0.000207666 0.000126510 -0.000158841 16 1 0.000207032 -0.000123435 -0.000157607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243458 RMS 0.000111099 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575238334 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 1.536455 0.739572 -0.218718 2 6 0 0.847921 1.508062 0.628993 3 6 0 1.542527 -0.728751 -0.218369 4 6 0 0.858130 -1.502520 0.627888 5 1 0 0.211888 1.118062 1.411879 6 1 0 0.871972 2.587557 0.599003 7 1 0 0.891121 -2.581792 0.598423 8 1 0 0.216833 -1.117427 1.408914 9 1 0 2.175089 -1.177041 -0.990947 10 1 0 2.163344 1.192705 -0.993092 11 6 0 -2.281594 -0.671479 -0.423931 12 1 0 -1.466989 -1.262408 -0.823888 13 6 0 -2.285630 0.655880 -0.424112 14 1 0 -1.474609 1.251640 -0.824191 15 1 0 -3.086798 -1.272210 -0.024615 16 1 0 -3.094470 1.251814 -0.024958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 1.468335 2.490749 0.000000 4 C 2.490751 3.010599 1.335391 0.000000 5 H 2.134615 1.081457 2.799827 2.810644 0.000000 6 H 2.127265 1.080179 3.480753 4.090202 1.804410 7 H 3.480752 4.090197 2.127262 1.080179 3.848635 8 H 2.799827 2.810648 2.134616 1.081462 2.235496 9 H 2.162775 3.405196 1.094521 2.112095 3.859434 10 H 1.094520 2.112096 2.162777 3.405202 3.098006 11 C 4.075620 3.956377 3.830071 3.413916 3.576326 12 H 3.659894 3.891681 3.115867 2.751633 3.672046 13 C 3.828515 3.413853 4.076067 3.955834 3.134018 14 H 3.113731 2.751662 3.659519 3.890450 2.803948 15 H 5.045732 4.862009 4.665141 4.005153 4.319518 16 H 4.663197 4.004468 5.045968 4.861647 3.607547 6 7 8 9 10 6 H 0.000000 7 H 5.169385 0.000000 8 H 3.848645 1.804419 0.000000 9 H 4.289319 2.479516 3.098009 0.000000 10 H 2.479520 4.289325 3.859437 2.369777 0.000000 11 C 4.648945 3.841956 3.130548 4.520966 4.853515 12 H 4.724149 3.053592 2.800300 3.646907 4.385832 13 C 3.840389 4.649715 3.573083 4.855813 4.517221 14 H 3.052310 4.723951 3.668816 4.387094 3.642348 15 H 5.564042 4.234031 3.604572 5.350730 5.880284 16 H 4.231572 5.565077 4.316714 5.882239 5.346531 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 C 1.327366 2.123635 0.000000 14 H 2.123634 2.514060 1.082935 0.000000 15 H 1.081057 1.806299 2.125794 3.099725 0.000000 16 H 2.125795 3.099726 1.081057 1.806302 2.524036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260382 1.9642577 1.4820494 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 132.9673250390 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: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\Exercise1_TS_Ethylene+diene_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765137290E-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 0.000138756 0.000000579 0.000022998 2 6 0.000100179 0.000000451 -0.000008560 3 6 0.000142187 0.000000388 0.000026226 4 6 0.000097863 0.000000670 -0.000009742 5 1 0.000006068 0.000000143 -0.000002621 6 1 0.000008271 0.000000054 -0.000000903 7 1 0.000008504 0.000000040 -0.000000599 8 1 0.000005001 -0.000000036 -0.000003473 9 1 0.000015409 0.000000031 0.000005082 10 1 0.000014266 0.000000043 0.000004068 11 6 -0.000230195 -0.000002041 -0.000014747 12 1 -0.000004502 0.000000741 0.000032921 13 6 -0.000228955 0.000000021 -0.000012590 14 1 -0.000004292 -0.000000834 0.000033281 15 1 -0.000034382 0.000000672 -0.000035844 16 1 -0.000034177 -0.000000921 -0.000035495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230195 RMS 0.000060224 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 = 0.0004180368 Magnitude of analytic gradient = 0.0004172444 Magnitude of difference = 0.0000051481 Angle between gradients (degrees)= 0.6979 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867629194 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.49293 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49293 2 -0.04144 -11.23180 3 -0.04140 -10.97071 4 -0.04135 -10.70969 5 -0.04129 -10.44871 6 -0.04123 -10.18772 7 -0.04116 -9.92666 8 -0.04109 -9.66553 9 -0.04102 -9.40433 10 -0.04094 -9.14312 11 -0.04086 -8.88193 12 -0.04078 -8.62079 13 -0.04069 -8.35969 14 -0.04060 -8.09860 15 -0.04049 -7.83749 16 -0.04037 -7.57635 17 -0.04024 -7.31516 18 -0.04008 -7.05394 19 -0.03989 -6.79270 20 -0.03967 -6.53144 21 -0.03941 -6.27017 22 -0.03910 -6.00890 23 -0.03874 -5.74762 24 -0.03832 -5.48634 25 -0.03782 -5.22506 26 -0.03724 -4.96378 27 -0.03657 -4.70251 28 -0.03578 -4.44123 29 -0.03487 -4.17995 30 -0.03382 -3.91867 31 -0.03261 -3.65738 32 -0.03122 -3.39609 33 -0.02965 -3.13480 34 -0.02788 -2.87350 35 -0.02589 -2.61221 36 -0.02368 -2.35091 37 -0.02124 -2.08963 38 -0.01858 -1.82835 39 -0.01570 -1.56708 40 -0.01264 -1.30584 41 -0.00946 -1.04462 42 -0.00628 -0.78344 43 -0.00332 -0.52227 44 -0.00099 -0.26113 45 0.00000 0.00000 46 -0.00131 0.26127 47 -0.00557 0.52252 48 -0.01249 0.78377 49 -0.02126 1.04502 50 -0.03114 1.30627 51 -0.04158 1.56751 52 -0.05221 1.82877 53 -0.06274 2.09003 54 -0.07289 2.35130 55 -0.08243 2.61257 56 -0.09109 2.87384 57 -0.09858 3.13510 58 -0.10460 3.39631 59 -0.10886 3.65723 60 -0.11120 3.91514 61 -0.11226 4.16546 62 -0.11300 4.42607 63 -0.11358 4.68733 64 -0.11401 4.94862 65 -0.11432 5.20993 66 -0.11452 5.47125 67 -0.11462 5.73259 -------------------------------------------------------------------------- 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 1.536455 0.739572 -0.218718 2 6 0 0.847921 1.508062 0.628993 3 6 0 1.542527 -0.728751 -0.218369 4 6 0 0.858130 -1.502520 0.627888 5 1 0 0.211888 1.118062 1.411879 6 1 0 0.871972 2.587557 0.599003 7 1 0 0.891121 -2.581792 0.598423 8 1 0 0.216833 -1.117427 1.408914 9 1 0 2.175089 -1.177041 -0.990947 10 1 0 2.163344 1.192705 -0.993092 11 6 0 -2.281594 -0.671479 -0.423931 12 1 0 -1.466989 -1.262408 -0.823888 13 6 0 -2.285630 0.655880 -0.424112 14 1 0 -1.474609 1.251640 -0.824191 15 1 0 -3.086798 -1.272210 -0.024615 16 1 0 -3.094470 1.251814 -0.024958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 C 1.468335 2.490749 0.000000 4 C 2.490751 3.010599 1.335391 0.000000 5 H 2.134615 1.081457 2.799827 2.810644 0.000000 6 H 2.127265 1.080179 3.480753 4.090202 1.804410 7 H 3.480752 4.090197 2.127262 1.080179 3.848635 8 H 2.799827 2.810648 2.134616 1.081462 2.235496 9 H 2.162775 3.405196 1.094521 2.112095 3.859434 10 H 1.094520 2.112096 2.162777 3.405202 3.098006 11 C 4.075620 3.956377 3.830071 3.413916 3.576326 12 H 3.659894 3.891681 3.115867 2.751633 3.672046 13 C 3.828515 3.413853 4.076067 3.955834 3.134018 14 H 3.113731 2.751662 3.659519 3.890450 2.803948 15 H 5.045732 4.862009 4.665141 4.005153 4.319518 16 H 4.663197 4.004468 5.045968 4.861647 3.607547 6 7 8 9 10 6 H 0.000000 7 H 5.169385 0.000000 8 H 3.848645 1.804419 0.000000 9 H 4.289319 2.479516 3.098009 0.000000 10 H 2.479520 4.289325 3.859437 2.369777 0.000000 11 C 4.648945 3.841956 3.130548 4.520966 4.853515 12 H 4.724149 3.053592 2.800300 3.646907 4.385832 13 C 3.840389 4.649715 3.573083 4.855813 4.517221 14 H 3.052310 4.723951 3.668816 4.387094 3.642348 15 H 5.564042 4.234031 3.604572 5.350730 5.880284 16 H 4.231572 5.565077 4.316714 5.882239 5.346531 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 C 1.327366 2.123635 0.000000 14 H 2.123634 2.514060 1.082935 0.000000 15 H 1.081057 1.806299 2.125794 3.099725 0.000000 16 H 2.125795 3.099726 1.081057 1.806302 2.524036 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260382 1.9642577 1.4820494 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114557 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324429 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114536 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.324461 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845160 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852577 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852575 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845145 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862933 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862933 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288605 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851814 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.288555 0.000000 0.000000 0.000000 14 H 0.000000 0.851814 0.000000 0.000000 15 H 0.000000 0.000000 0.859951 0.000000 16 H 0.000000 0.000000 0.000000 0.859954 Mulliken charges: 1 1 C -0.114557 2 C -0.324429 3 C -0.114536 4 C -0.324461 5 H 0.154840 6 H 0.147423 7 H 0.147425 8 H 0.154855 9 H 0.137067 10 H 0.137067 11 C -0.288605 12 H 0.148186 13 C -0.288555 14 H 0.148186 15 H 0.140049 16 H 0.140046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022510 2 C -0.022167 3 C 0.022531 4 C -0.022182 11 C -0.000369 13 C -0.000323 APT charges: 1 1 C -0.114557 2 C -0.324429 3 C -0.114536 4 C -0.324461 5 H 0.154840 6 H 0.147423 7 H 0.147425 8 H 0.154855 9 H 0.137067 10 H 0.137067 11 C -0.288605 12 H 0.148186 13 C -0.288555 14 H 0.148186 15 H 0.140049 16 H 0.140046 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022510 2 C -0.022167 3 C 0.022531 4 C -0.022182 11 C -0.000369 13 C -0.000323 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0005 Z= -0.0384 Tot= 0.0949 N-N= 1.329673250390D+02 E-N=-2.239827417724D+02 KE=-2.079569806501D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.096 52.733 -15.583 -0.051 24.007 This type of calculation cannot be archived. THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 1 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 13:17:04 2017.