Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9836. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\ IRC_from_cyclohexene_attempt1_both_ways.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=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=3,18=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=1,131=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=1,131=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37788 1.41077 0.50956 H -0.06302 1.04075 1.48031 H -0.26295 2.48102 0.40039 C -1.25932 0.70693 -0.28514 H -1.84487 1.22487 -1.04426 C -0.38123 -1.40985 0.50978 H -0.26929 -2.48048 0.40121 H -0.06485 -1.04025 1.48017 C -1.26115 -0.7041 -0.28487 H -1.84829 -1.22081 -1.0436 C 1.45547 -0.69256 -0.25436 H 1.98316 -1.24969 0.50957 H 1.29044 -1.24414 -1.17203 C 1.45735 0.68922 -0.25367 H 1.29447 1.24219 -1.1709 H 1.98575 1.24412 0.51138 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377876 1.410765 0.509559 2 1 0 -0.063016 1.040750 1.480310 3 1 0 -0.262954 2.481018 0.400390 4 6 0 -1.259322 0.706934 -0.285143 5 1 0 -1.844872 1.224874 -1.044258 6 6 0 -0.381233 -1.409851 0.509780 7 1 0 -0.269286 -2.480481 0.401212 8 1 0 -0.064846 -1.040254 1.480166 9 6 0 -1.261149 -0.704102 -0.284870 10 1 0 -1.848291 -1.220807 -1.043598 11 6 0 1.455469 -0.692556 -0.254363 12 1 0 1.983161 -1.249688 0.509573 13 1 0 1.290443 -1.244144 -1.172028 14 6 0 1.457351 0.689215 -0.253673 15 1 0 1.294466 1.242188 -1.170896 16 1 0 1.985749 1.244116 0.511382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085544 0.000000 3 H 1.081927 1.811236 0.000000 4 C 1.379810 2.158566 2.147109 0.000000 5 H 2.144990 3.095538 2.483419 1.089673 0.000000 6 C 2.820618 2.654927 3.894203 2.425638 3.391025 7 H 3.894268 3.688640 4.961503 3.407473 4.278026 8 H 2.654724 2.081005 3.688430 2.756040 3.830406 9 C 2.425686 2.756065 3.407486 1.411037 2.153683 10 H 3.391104 3.830399 4.278072 2.153677 2.445683 11 C 2.892869 2.884309 3.667867 3.054441 3.897784 12 H 3.557036 3.221068 4.356044 3.869579 4.815775 13 H 3.558028 3.753330 4.331555 3.330852 3.992815 14 C 2.114525 2.332764 2.568619 2.716913 3.437533 15 H 2.376778 2.985335 2.535586 2.755520 3.141939 16 H 2.369493 2.275438 2.568835 3.384302 4.134494 6 7 8 9 10 6 C 0.000000 7 H 1.081928 0.000000 8 H 1.085519 1.811130 0.000000 9 C 1.379783 2.147096 2.158585 0.000000 10 H 2.144990 2.483447 3.095587 1.089673 0.000000 11 C 2.114687 2.569287 2.332561 2.716814 3.437553 12 H 2.369812 2.569068 2.276015 3.384428 4.134392 13 H 2.377065 2.537000 2.985383 2.754871 3.141447 14 C 2.892979 3.668395 2.883460 3.054922 3.898645 15 H 3.558925 4.333025 3.753052 3.332305 3.994931 16 H 3.556142 4.355450 3.218979 3.869356 4.815981 11 12 13 14 15 11 C 0.000000 12 H 1.082799 0.000000 13 H 1.083324 1.818700 0.000000 14 C 1.381772 2.149038 2.146884 0.000000 15 H 2.146902 3.083460 2.486336 1.083332 0.000000 16 H 2.149014 2.493806 3.083627 1.082787 1.818773 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991616 3.8663730 2.4556225 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.714082152190 2.665959487860 0.962926958547 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.119082981990 1.966732472801 2.797380491772 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.496911045547 4.688444550760 0.756627446346 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.379773693118 1.335911654025 -0.538842178709 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.486302830229 2.314676407292 -1.973361632075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -0.720425962818 -2.664232278175 0.963344588022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -0.508876791420 -4.687429767826 0.758180801227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 17 - 17 -0.122541180813 -1.965795168639 2.797108371209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 -2.383226222763 -1.330559949617 -0.538326283475 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.492763803877 -2.306990891110 -1.972114412827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.750437804905 -1.308741171687 -0.480676408339 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.747631167420 -2.361568071554 0.962953414713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.438583860099 -2.351091429873 -2.214811940074 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.753994269487 1.302427596677 -0.479372497308 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.446186228332 2.347395125557 -2.212672770091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.752521778652 2.351038517541 0.966371929287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471754928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860240085 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.62D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09827 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80597 -0.75184 1 1 C 1S 0.34934 -0.08911 0.47063 0.36865 -0.04150 2 1PX -0.04158 0.11788 -0.05605 0.05859 0.16481 3 1PY -0.09840 0.03968 0.01118 0.08491 0.02286 4 1PZ -0.05783 0.03543 -0.05756 0.12100 0.05064 5 2 H 1S 0.16150 -0.00769 0.17528 0.23628 0.03386 6 3 H 1S 0.12146 -0.01620 0.22683 0.21650 0.00725 7 4 C 1S 0.42078 -0.30393 0.28792 -0.26965 -0.18308 8 1PX 0.08908 0.01599 0.08334 0.15015 0.01578 9 1PY -0.06863 0.06951 0.20455 0.20377 -0.12125 10 1PZ 0.05900 -0.01160 0.06467 0.17732 -0.00878 11 5 H 1S 0.13873 -0.12359 0.13523 -0.18306 -0.11901 12 6 C 1S 0.34933 -0.08950 -0.47053 0.36877 0.04120 13 1PX -0.04137 0.11781 0.05602 0.05831 -0.16477 14 1PY 0.09850 -0.03994 0.01107 -0.08502 0.02326 15 1PZ -0.05784 0.03548 0.05752 0.12101 -0.05067 16 7 H 1S 0.12143 -0.01641 -0.22678 0.21656 -0.00737 17 8 H 1S 0.16151 -0.00780 -0.17525 0.23631 -0.03405 18 9 C 1S 0.42078 -0.30416 -0.28771 -0.26952 0.18329 19 1PX 0.08927 0.01573 -0.08287 0.14967 -0.01628 20 1PY 0.06842 -0.06940 0.20477 -0.20418 -0.12104 21 1PZ 0.05895 -0.01162 -0.06469 0.17739 0.00865 22 10 H 1S 0.13873 -0.12369 -0.13514 -0.18299 0.11920 23 11 C 1S 0.27706 0.50611 -0.11959 -0.12816 -0.40897 24 1PX -0.04584 0.04509 0.03290 -0.05751 -0.03658 25 1PY 0.06292 0.14399 0.08506 -0.08299 0.27849 26 1PZ 0.01258 -0.00505 -0.01090 0.06215 0.00337 27 12 H 1S 0.11318 0.21066 -0.07940 -0.01922 -0.28969 28 13 H 1S 0.11896 0.19657 -0.08217 -0.05950 -0.27195 29 14 C 1S 0.27707 0.50622 0.11915 -0.12784 0.40905 30 1PX -0.04602 0.04465 -0.03276 -0.05730 0.03736 31 1PY -0.06280 -0.14403 0.08529 0.08330 0.27837 32 1PZ 0.01251 -0.00517 0.01094 0.06220 -0.00307 33 15 H 1S 0.11895 0.19666 0.08203 -0.05927 0.27198 34 16 H 1S 0.11321 0.21073 0.07921 -0.01897 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53048 -0.51235 1 1 C 1S -0.23982 0.06003 -0.00912 -0.00426 0.02884 2 1PX -0.14999 -0.01505 0.08305 0.24102 0.00972 3 1PY -0.11906 0.34620 0.09860 0.04801 0.04862 4 1PZ -0.25302 -0.15547 0.15896 0.30678 0.14785 5 2 H 1S -0.24395 -0.14807 0.10475 0.23681 0.10539 6 3 H 1S -0.18741 0.26311 0.05768 0.03527 0.03358 7 4 C 1S 0.28064 0.00139 0.02505 -0.01991 -0.01977 8 1PX -0.07025 -0.12993 -0.20771 -0.18687 -0.13997 9 1PY 0.16667 0.29736 -0.03775 -0.28594 0.05545 10 1PZ -0.11745 -0.23176 -0.13211 -0.16013 -0.07064 11 5 H 1S 0.25963 0.24398 0.13822 0.04723 0.10204 12 6 C 1S 0.23975 0.06009 -0.00924 -0.00421 0.02866 13 1PX 0.14982 -0.01600 0.08295 0.24102 0.00983 14 1PY -0.11931 -0.34620 -0.09885 -0.04841 -0.04943 15 1PZ 0.25305 -0.15523 0.15880 0.30677 0.14771 16 7 H 1S 0.18738 0.26311 0.05773 0.03523 0.03417 17 8 H 1S 0.24397 -0.14799 0.10461 0.23689 0.10508 18 9 C 1S -0.28058 0.00135 0.02507 -0.01991 -0.01980 19 1PX 0.07068 -0.13071 -0.20768 -0.18611 -0.14050 20 1PY 0.16663 -0.29708 0.03821 0.28637 -0.05517 21 1PZ 0.11731 -0.23158 -0.13221 -0.16015 -0.07105 22 10 H 1S -0.25959 0.24392 0.13831 0.04719 0.10242 23 11 C 1S -0.14376 0.01036 -0.00300 -0.02071 0.02210 24 1PX -0.03168 0.00549 0.20047 -0.11029 -0.11510 25 1PY 0.09374 -0.09567 -0.04511 -0.19049 0.56156 26 1PZ 0.04986 -0.13625 0.42600 -0.22197 -0.02958 27 12 H 1S -0.07766 -0.02107 0.28216 -0.07457 -0.25527 28 13 H 1S -0.12478 0.11909 -0.24207 0.19869 -0.17001 29 14 C 1S 0.14378 0.01034 -0.00309 -0.02074 0.02210 30 1PX 0.03202 0.00573 0.20040 -0.10968 -0.11658 31 1PY 0.09353 0.09578 0.04408 0.19100 -0.56124 32 1PZ -0.04958 -0.13628 0.42618 -0.22181 -0.03007 33 15 H 1S 0.12464 0.11918 -0.24215 0.19866 -0.17013 34 16 H 1S 0.07768 -0.02121 0.28215 -0.07458 -0.25516 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46228 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.05070 0.00635 -0.05281 0.00567 -0.01052 2 1PX 0.08823 0.31442 0.10929 -0.07342 0.10648 3 1PY 0.48461 0.04547 -0.01224 0.32991 -0.05764 4 1PZ -0.11776 -0.22225 0.29796 -0.03678 0.23661 5 2 H 1S -0.18666 -0.08849 0.20184 -0.15794 0.18477 6 3 H 1S 0.34743 0.08399 -0.05516 0.26957 -0.06307 7 4 C 1S -0.06373 -0.02214 0.06583 0.04703 0.02019 8 1PX -0.14270 0.28105 -0.25516 -0.04325 -0.14673 9 1PY 0.00414 -0.18470 0.02872 -0.38700 -0.00470 10 1PZ -0.20149 -0.27887 -0.20298 0.19793 -0.13835 11 5 H 1S 0.12694 -0.05076 0.27361 -0.22192 0.16232 12 6 C 1S 0.05076 0.00772 0.05259 0.00579 0.01058 13 1PX -0.08656 0.31125 -0.11825 -0.07498 -0.10578 14 1PY 0.48480 -0.04715 -0.01024 -0.32995 -0.05620 15 1PZ 0.11763 -0.23042 -0.29140 -0.03803 -0.23672 16 7 H 1S -0.34731 0.08576 0.05228 0.26989 0.06215 17 8 H 1S 0.18677 -0.09403 -0.19897 -0.15903 -0.18419 18 9 C 1S 0.06367 -0.02402 -0.06529 0.04683 -0.02040 19 1PX 0.14283 0.28813 0.24728 -0.04117 0.14763 20 1PY 0.00392 0.18457 0.02212 0.38720 -0.00607 21 1PZ 0.20102 -0.27366 0.21029 0.19874 0.13688 22 10 H 1S -0.12680 -0.05802 -0.27161 -0.22307 -0.16158 23 11 C 1S 0.02234 -0.01000 0.00123 0.00357 0.00031 24 1PX 0.00006 -0.30481 -0.11530 0.16865 0.15841 25 1PY -0.00299 0.03434 -0.00209 0.10850 -0.00142 26 1PZ 0.04570 0.18572 -0.27236 -0.04890 0.37583 27 12 H 1S 0.03478 -0.02808 -0.20508 -0.00851 0.28236 28 13 H 1S -0.02481 -0.08863 0.20109 -0.03166 -0.27947 29 14 C 1S -0.02235 -0.01004 -0.00092 0.00355 -0.00037 30 1PX -0.00050 -0.30137 0.12328 0.16800 -0.15908 31 1PY -0.00404 -0.03378 -0.00158 -0.10892 -0.00050 32 1PZ -0.04533 0.19390 0.26712 -0.04980 -0.37551 33 15 H 1S 0.02424 -0.09485 -0.19841 -0.03100 0.27932 34 16 H 1S -0.03519 -0.02171 0.20577 -0.00922 -0.28245 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32532 0.01732 0.03066 0.09827 1 1 C 1S -0.05731 0.04476 0.08132 0.01825 0.04931 2 1PX -0.46764 0.03732 0.47970 -0.02985 0.34788 3 1PY 0.16048 -0.03904 -0.14536 -0.00649 -0.09872 4 1PZ 0.26450 0.04128 -0.28351 0.02132 -0.17985 5 2 H 1S -0.00609 0.09710 -0.01206 0.07278 -0.01734 6 3 H 1S 0.04127 -0.00892 -0.00709 0.00186 0.02129 7 4 C 1S -0.00052 -0.00637 0.00426 -0.01676 0.05363 8 1PX -0.20476 0.34288 -0.22892 0.34354 -0.30369 9 1PY 0.03544 -0.02249 0.04765 -0.00976 0.00335 10 1PZ 0.25262 -0.29792 0.20910 -0.29245 0.29853 11 5 H 1S -0.05374 0.00686 0.03358 0.01102 -0.00100 12 6 C 1S 0.05778 0.04416 0.08137 -0.01819 -0.04928 13 1PX 0.46831 0.03291 0.47991 0.03039 -0.34805 14 1PY 0.15948 0.03743 0.14394 -0.00645 -0.09764 15 1PZ -0.26443 0.04397 -0.28382 -0.02164 0.18002 16 7 H 1S -0.04135 -0.00857 -0.00714 -0.00182 -0.02123 17 8 H 1S 0.00704 0.09710 -0.01195 -0.07279 0.01731 18 9 C 1S 0.00046 -0.00636 0.00423 0.01676 -0.05366 19 1PX 0.20815 0.34071 -0.22863 -0.34373 0.30357 20 1PY 0.03507 0.02114 -0.04698 -0.00881 0.00245 21 1PZ -0.25558 -0.29558 0.20890 0.29280 -0.29864 22 10 H 1S 0.05373 0.00644 0.03354 -0.01093 0.00097 23 11 C 1S -0.02589 -0.07505 -0.04544 0.07016 0.05853 24 1PX -0.21556 0.47822 0.21452 -0.48690 -0.34839 25 1PY 0.02342 0.09939 0.04198 -0.06978 -0.05596 26 1PZ 0.10836 -0.18673 -0.09117 0.19730 0.14674 27 12 H 1S -0.05222 -0.00991 -0.04853 -0.04319 0.00067 28 13 H 1S -0.07586 -0.02302 -0.04272 -0.03124 -0.00188 29 14 C 1S 0.02518 -0.07524 -0.04534 -0.07016 -0.05850 30 1PX 0.22038 0.47605 0.21389 0.48708 0.34843 31 1PY 0.02194 -0.10069 -0.04241 -0.07089 -0.05673 32 1PZ -0.11009 -0.18519 -0.09077 -0.19711 -0.14650 33 15 H 1S 0.07572 -0.02400 -0.04286 0.03133 0.00198 34 16 H 1S 0.05202 -0.01021 -0.04853 0.04297 -0.00085 21 22 23 24 25 V V V V V Eigenvalues -- 0.18496 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.03962 -0.14416 0.02937 -0.01831 0.14529 2 1PX 0.13040 0.22032 -0.00116 0.00918 -0.10997 3 1PY 0.22586 0.08918 0.00159 0.03980 -0.40391 4 1PZ 0.02708 0.31189 0.00563 -0.01827 0.07992 5 2 H 1S 0.07513 -0.20576 -0.01985 0.03833 -0.28595 6 3 H 1S -0.24694 0.04560 -0.02635 -0.02832 0.29835 7 4 C 1S -0.14325 0.07231 0.00611 0.02404 -0.24216 8 1PX 0.05798 0.29681 0.00652 0.00115 -0.07247 9 1PY 0.56912 0.06188 -0.03723 0.01680 -0.15066 10 1PZ 0.04734 0.29526 -0.00642 0.00448 -0.06966 11 5 H 1S -0.11078 0.31073 0.01460 -0.02060 0.16627 12 6 C 1S 0.03961 -0.14415 -0.02899 -0.01869 0.14506 13 1PX -0.12970 0.22018 0.00097 0.00908 -0.10858 14 1PY 0.22619 -0.08967 0.00226 -0.03975 0.40416 15 1PZ -0.02703 0.31170 -0.00541 -0.01818 0.08005 16 7 H 1S 0.24696 0.04550 0.02676 -0.02794 0.29847 17 8 H 1S -0.07525 -0.20563 0.01924 0.03846 -0.28608 18 9 C 1S 0.14325 0.07211 -0.00649 0.02384 -0.24182 19 1PX -0.05643 0.29674 -0.00675 0.00108 -0.07186 20 1PY 0.56923 -0.06275 -0.03695 -0.01746 0.15075 21 1PZ -0.04744 0.29511 0.00626 0.00457 -0.06947 22 10 H 1S 0.11091 0.31072 -0.01440 -0.02075 0.16625 23 11 C 1S 0.01091 0.00311 0.20547 -0.02345 0.01612 24 1PX -0.00020 -0.01145 -0.06608 -0.17310 -0.00048 25 1PY 0.02365 -0.00176 0.62737 0.02622 -0.01623 26 1PZ 0.00046 -0.00451 0.02924 -0.39892 -0.04752 27 12 H 1S 0.00911 0.00539 0.16240 0.41363 0.02780 28 13 H 1S 0.00325 -0.00743 0.16916 -0.36455 -0.06312 29 14 C 1S -0.01089 0.00308 -0.20503 -0.02638 0.01623 30 1PX 0.00026 -0.01141 0.07028 -0.17163 -0.00035 31 1PY 0.02366 0.00196 0.62758 -0.01634 0.01615 32 1PZ -0.00050 -0.00451 -0.02283 -0.39956 -0.04740 33 15 H 1S -0.00333 -0.00747 -0.16399 -0.36696 -0.06305 34 16 H 1S -0.00908 0.00532 -0.16842 0.41123 0.02772 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23826 1 1 C 1S 0.21328 -0.16722 0.39971 -0.00789 0.18631 2 1PX -0.23188 -0.01926 0.04592 0.01084 0.05130 3 1PY -0.03826 0.11563 0.14282 -0.01507 0.36957 4 1PZ -0.34141 -0.15146 0.14469 -0.01100 -0.00789 5 2 H 1S 0.20152 0.31448 -0.32111 -0.00339 -0.02453 6 3 H 1S -0.14877 -0.00102 -0.38454 -0.00040 -0.43391 7 4 C 1S -0.35217 0.34023 -0.00595 -0.07364 0.15157 8 1PX -0.24857 -0.13168 -0.05848 0.04255 0.07832 9 1PY -0.03073 -0.05530 -0.03341 -0.00497 -0.28454 10 1PZ -0.17381 -0.15552 -0.08071 0.07037 0.10171 11 5 H 1S 0.04823 -0.39962 -0.05206 0.11423 0.11020 12 6 C 1S -0.21352 0.16644 0.39967 0.00852 -0.18675 13 1PX 0.23213 0.01951 0.04564 -0.01081 -0.05030 14 1PY -0.03911 0.11593 -0.14236 -0.01520 0.36995 15 1PZ 0.34128 0.15100 0.14501 0.01126 0.00769 16 7 H 1S 0.14854 0.00178 -0.38409 -0.00015 0.43442 17 8 H 1S -0.20126 -0.31378 -0.32154 0.00282 0.02477 18 9 C 1S 0.35239 -0.34035 -0.00689 0.07361 -0.15140 19 1PX 0.24872 0.13171 -0.05802 -0.04266 -0.07909 20 1PY -0.03144 -0.05555 0.03316 -0.00482 -0.28455 21 1PZ 0.17397 0.15573 -0.08019 -0.07048 -0.10159 22 10 H 1S -0.04822 0.39990 -0.05102 -0.11427 -0.11039 23 11 C 1S -0.00706 0.08886 0.09896 0.47076 -0.02709 24 1PX -0.01917 0.03855 0.02242 0.13217 0.00491 25 1PY -0.00759 0.02372 -0.06806 0.03075 -0.04034 26 1PZ 0.00285 0.01452 -0.01950 0.06215 0.02915 27 12 H 1S 0.00302 -0.07162 -0.07821 -0.40774 -0.02307 28 13 H 1S 0.00445 -0.03586 -0.10330 -0.25312 0.01908 29 14 C 1S 0.00705 -0.08903 0.09957 -0.47072 0.02715 30 1PX 0.01918 -0.03846 0.02267 -0.13200 -0.00497 31 1PY -0.00765 0.02372 0.06786 0.03120 -0.04024 32 1PZ -0.00275 -0.01437 -0.01958 -0.06231 -0.02916 33 15 H 1S -0.00435 0.03615 -0.10377 0.25300 -0.01910 34 16 H 1S -0.00308 0.07164 -0.07846 0.40778 0.02296 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09240 0.00191 0.10184 0.31156 2 1PX -0.12638 0.00608 0.04614 0.02332 3 1PY 0.14339 0.02416 -0.01207 -0.08949 4 1PZ -0.22878 -0.00880 0.05746 0.17357 5 2 H 1S 0.17201 0.01220 -0.12907 -0.38421 6 3 H 1S -0.19925 -0.02638 -0.06093 -0.10421 7 4 C 1S -0.29818 0.01312 0.01744 0.06281 8 1PX 0.06783 0.00921 -0.03890 -0.19784 9 1PY -0.24357 -0.02334 0.01584 0.05218 10 1PZ 0.12835 0.01327 -0.02923 -0.26120 11 5 H 1S 0.39649 0.00957 -0.05198 -0.28367 12 6 C 1S 0.09234 0.00447 0.10151 -0.31183 13 1PX -0.12695 -0.00316 0.04645 -0.02373 14 1PY -0.14296 0.02471 0.01058 -0.08952 15 1PZ -0.22868 0.01224 0.05672 -0.17373 16 7 H 1S -0.19904 0.02236 -0.06218 0.10435 17 8 H 1S 0.17206 -0.02006 -0.12789 0.38456 18 9 C 1S -0.29817 -0.01206 0.01807 -0.06287 19 1PX 0.06835 -0.01163 -0.03820 0.19811 20 1PY 0.24329 -0.02420 -0.01437 0.05181 21 1PZ 0.12801 -0.01502 -0.02818 0.26122 22 10 H 1S 0.39620 -0.01269 -0.05109 0.28380 23 11 C 1S -0.04536 0.09655 -0.36228 0.06486 24 1PX -0.00376 -0.16583 -0.04693 -0.01048 25 1PY 0.03342 0.01395 0.27268 -0.01625 26 1PZ 0.00759 -0.44939 0.06140 0.00083 27 12 H 1S 0.04105 0.28104 0.32300 -0.05581 28 13 H 1S 0.04597 -0.41474 0.38702 -0.05699 29 14 C 1S -0.04529 -0.11836 -0.35571 -0.06471 30 1PX -0.00386 0.16242 -0.05758 0.01045 31 1PY -0.03337 -0.00353 -0.27283 -0.01616 32 1PZ 0.00744 0.45237 0.03363 -0.00093 33 15 H 1S 0.04582 0.43745 0.36106 0.05680 34 16 H 1S 0.04105 -0.26093 0.33939 0.05572 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03120 0.98514 3 1PY 0.03046 -0.00278 1.08810 4 1PZ 0.03544 0.02431 -0.04797 1.07119 5 2 H 1S 0.55217 0.24622 -0.30655 0.70789 0.85080 6 3 H 1S 0.55285 0.07374 0.80662 -0.10586 -0.00634 7 4 C 1S 0.29851 -0.33428 -0.25577 -0.27032 0.00167 8 1PX 0.36439 0.19549 -0.34456 -0.51659 -0.02995 9 1PY 0.23843 -0.30704 -0.06581 -0.18013 -0.00603 10 1PZ 0.25170 -0.62763 -0.12697 0.07674 0.00069 11 5 H 1S -0.01270 0.01418 0.00701 0.02011 0.07757 12 6 C 1S -0.03375 -0.04138 0.02952 0.01853 0.00452 13 1PX -0.04142 -0.22931 0.07257 0.12791 0.00088 14 1PY -0.02939 -0.07187 0.02694 0.04437 0.01640 15 1PZ 0.01854 0.12803 -0.04481 -0.11508 0.00241 16 7 H 1S 0.01342 0.01322 -0.00998 -0.00219 0.00060 17 8 H 1S 0.00453 0.00084 -0.01640 0.00242 0.04880 18 9 C 1S -0.00276 0.00243 0.01310 -0.00891 -0.01652 19 1PX 0.00708 0.00222 -0.01873 0.01479 0.03882 20 1PY -0.00749 0.02567 0.01552 0.00068 -0.01712 21 1PZ -0.01581 0.02078 0.00111 -0.01490 -0.03443 22 10 H 1S 0.03983 -0.05912 -0.02663 -0.02003 0.00758 23 11 C 1S -0.00427 0.00869 0.00407 -0.01254 -0.00852 24 1PX 0.03243 0.00860 -0.00735 0.01821 0.05385 25 1PY 0.00088 -0.02251 0.01022 0.01454 0.00729 26 1PZ -0.01399 -0.00303 0.00282 -0.00981 -0.01930 27 12 H 1S 0.00899 0.03444 -0.01425 -0.02081 0.00584 28 13 H 1S 0.00881 0.03337 -0.01344 -0.01840 0.00253 29 14 C 1S 0.01376 0.10904 -0.04844 -0.06670 0.00532 30 1PX -0.13460 -0.39979 0.14969 0.22192 -0.02224 31 1PY 0.01962 0.08633 -0.01765 -0.05018 -0.00131 32 1PZ 0.04809 0.17385 -0.05822 -0.09426 0.01235 33 15 H 1S 0.00667 0.01393 -0.00273 -0.01084 0.00103 34 16 H 1S -0.00044 0.02486 -0.00043 -0.01251 0.00609 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S -0.01343 1.10056 8 1PX -0.01604 -0.05273 1.00952 9 1PY -0.00250 0.02905 -0.02695 0.99315 10 1PZ -0.00266 -0.03462 0.00519 -0.02304 1.05072 11 5 H 1S -0.01992 0.56719 -0.42505 0.38052 -0.56416 12 6 C 1S 0.01342 -0.00276 0.00710 0.00747 -0.01580 13 1PX 0.01323 0.00238 0.00219 -0.02562 0.02082 14 1PY 0.00994 -0.01312 0.01879 0.01554 -0.00118 15 1PZ -0.00218 -0.00890 0.01478 -0.00071 -0.01492 16 7 H 1S 0.00219 0.04892 -0.00318 -0.06703 0.00973 17 8 H 1S 0.00060 -0.01652 0.03887 0.01701 -0.03443 18 9 C 1S 0.04892 0.28493 -0.01720 -0.48755 0.03098 19 1PX -0.00299 -0.01592 0.36988 0.01219 -0.24250 20 1PY 0.06704 0.48762 -0.01493 -0.64801 0.01701 21 1PZ 0.00970 0.03078 -0.24265 -0.01600 0.31169 22 10 H 1S -0.01274 -0.01954 0.00767 0.01993 -0.01000 23 11 C 1S 0.00903 -0.00625 -0.03937 0.00584 0.02952 24 1PX 0.00546 0.01329 0.21616 -0.02351 -0.17258 25 1PY 0.01367 0.00011 0.02910 -0.00581 -0.02447 26 1PZ -0.00214 -0.00549 -0.08644 0.01123 0.06755 27 12 H 1S -0.00198 0.00204 0.00867 -0.00214 -0.00721 28 13 H 1S -0.00232 0.00161 0.00248 0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02101 0.00432 0.02366 30 1PX 0.00258 0.00221 -0.00768 -0.00047 0.01324 31 1PY 0.00106 -0.00069 -0.02388 0.00602 0.02094 32 1PZ -0.00024 0.00571 -0.00269 0.00784 0.00320 33 15 H 1S 0.00620 0.00072 -0.02830 0.00434 0.02085 34 16 H 1S 0.00680 0.00802 -0.03154 0.00800 0.03349 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.03982 1.12396 13 1PX -0.05911 0.03115 0.98522 14 1PY 0.02676 -0.03052 0.00307 1.08813 15 1PZ -0.01998 0.03543 0.02444 0.04792 1.07116 16 7 H 1S -0.01274 0.55285 0.07155 -0.80687 -0.10548 17 8 H 1S 0.00759 0.55216 0.24739 0.30624 0.70762 18 9 C 1S -0.01954 0.29853 -0.33373 0.25653 -0.27029 19 1PX 0.00763 0.36386 0.19677 0.34363 -0.51635 20 1PY -0.01995 -0.23927 0.30617 -0.06737 0.18139 21 1PZ -0.01000 0.25168 -0.62748 0.12859 0.07710 22 10 H 1S -0.01511 -0.01270 0.01419 -0.00703 0.02011 23 11 C 1S 0.00346 0.01377 0.10913 0.04812 -0.06676 24 1PX -0.00330 -0.13459 -0.40010 -0.14854 0.22224 25 1PY -0.00006 -0.01932 -0.08543 -0.01706 0.04972 26 1PZ 0.00161 0.04818 0.17422 0.05785 -0.09451 27 12 H 1S 0.00248 -0.00046 0.02483 0.00034 -0.01254 28 13 H 1S 0.00308 0.00668 0.01389 0.00269 -0.01081 29 14 C 1S 0.00422 -0.00428 0.00868 -0.00410 -0.01256 30 1PX -0.02534 0.03244 0.00869 0.00739 0.01817 31 1PY 0.00146 -0.00094 0.02252 0.01013 -0.01459 32 1PZ 0.00862 -0.01400 -0.00308 -0.00283 -0.00978 33 15 H 1S 0.00669 0.00885 0.03351 0.01339 -0.01847 34 16 H 1S 0.00014 0.00896 0.03437 0.01411 -0.02079 16 17 18 19 20 16 7 H 1S 0.86535 17 8 H 1S -0.00632 0.85079 18 9 C 1S -0.01343 0.00167 1.10055 19 1PX -0.01604 -0.02993 -0.05282 1.00962 20 1PY 0.00253 0.00611 -0.02893 0.02692 0.99303 21 1PZ -0.00265 0.00069 -0.03459 0.00528 0.02304 22 10 H 1S -0.01992 0.07758 0.56719 -0.42621 -0.37964 23 11 C 1S -0.00498 0.00534 -0.00182 -0.02101 -0.00425 24 1PX 0.00260 -0.02225 0.00221 -0.00767 0.00049 25 1PY -0.00105 0.00136 0.00068 0.02389 0.00595 26 1PZ -0.00026 0.01240 0.00571 -0.00271 -0.00783 27 12 H 1S 0.00680 0.00606 0.00802 -0.03160 -0.00790 28 13 H 1S 0.00618 0.00105 0.00072 -0.02820 -0.00424 29 14 C 1S 0.00904 -0.00851 -0.00625 -0.03934 -0.00574 30 1PX 0.00538 0.05383 0.01331 0.21612 0.02289 31 1PY -0.01368 -0.00741 -0.00014 -0.02958 -0.00576 32 1PZ -0.00214 -0.01925 -0.00548 -0.08631 -0.01097 33 15 H 1S -0.00234 0.00253 0.00161 0.00247 -0.00099 34 16 H 1S -0.00197 0.00586 0.00203 0.00866 0.00211 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S -0.56389 0.86250 23 11 C 1S 0.02366 0.00421 1.11900 24 1PX 0.01320 -0.02529 0.01102 1.02279 25 1PY -0.02097 -0.00140 -0.05838 -0.00968 1.02276 26 1PZ 0.00321 0.00863 -0.00609 0.03905 0.00806 27 12 H 1S 0.03354 0.00014 0.55473 0.38387 -0.39938 28 13 H 1S 0.02077 0.00670 0.55442 -0.14526 -0.39596 29 14 C 1S 0.02951 0.00346 0.30557 -0.07329 0.49439 30 1PX -0.17259 -0.00330 -0.07470 0.66122 0.05015 31 1PY 0.02485 0.00007 -0.49423 -0.05340 -0.64644 32 1PZ 0.06746 0.00160 0.03005 -0.22470 -0.02026 33 15 H 1S -0.00104 0.00308 -0.00745 0.01685 -0.01204 34 16 H 1S -0.00720 0.00247 -0.00971 0.01898 -0.01501 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59463 0.86256 28 13 H 1S -0.69527 -0.01057 0.85615 29 14 C 1S 0.03057 -0.00972 -0.00744 1.11900 30 1PX -0.22497 0.01909 0.01684 0.01122 1.02289 31 1PY 0.02001 0.01498 0.01200 0.05835 0.00964 32 1PZ 0.19368 -0.01897 0.00266 -0.00605 0.03900 33 15 H 1S 0.00262 0.07689 -0.02617 0.55445 -0.14379 34 16 H 1S -0.01898 -0.02605 0.07693 0.55472 0.38454 31 32 33 34 31 1PY 1.02274 32 1PZ -0.00825 1.11572 33 15 H 1S 0.39707 -0.69490 0.85613 34 16 H 1S 0.39772 0.59534 -0.01059 0.86256 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98514 3 1PY 0.00000 0.00000 1.08810 4 1PZ 0.00000 0.00000 0.00000 1.07119 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86535 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00952 9 1PY 0.00000 0.00000 0.00000 0.99315 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.12396 13 1PX 0.00000 0.00000 0.98522 14 1PY 0.00000 0.00000 0.00000 1.08813 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86535 17 8 H 1S 0.00000 0.85079 18 9 C 1S 0.00000 0.00000 1.10055 19 1PX 0.00000 0.00000 0.00000 1.00962 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99303 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05068 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02279 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.00000 0.86256 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02289 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86256 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98514 3 1PY 1.08810 4 1PZ 1.07119 5 2 H 1S 0.85080 6 3 H 1S 0.86535 7 4 C 1S 1.10056 8 1PX 1.00952 9 1PY 0.99315 10 1PZ 1.05072 11 5 H 1S 0.86250 12 6 C 1S 1.12396 13 1PX 0.98522 14 1PY 1.08813 15 1PZ 1.07116 16 7 H 1S 0.86535 17 8 H 1S 0.85079 18 9 C 1S 1.10055 19 1PX 1.00962 20 1PY 0.99303 21 1PZ 1.05068 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02279 25 1PY 1.02276 26 1PZ 1.11573 27 12 H 1S 0.86256 28 13 H 1S 0.85615 29 14 C 1S 1.11900 30 1PX 1.02289 31 1PY 1.02274 32 1PZ 1.11572 33 15 H 1S 0.85613 34 16 H 1S 0.86256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268397 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865350 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268459 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865349 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850791 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153879 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862502 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862557 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856145 0.000000 0.000000 0.000000 14 C 0.000000 4.280341 0.000000 0.000000 15 H 0.000000 0.000000 0.856131 0.000000 16 H 0.000000 0.000000 0.000000 0.862563 Mulliken charges: 1 1 C -0.268397 2 H 0.149201 3 H 0.134650 4 C -0.153957 5 H 0.137504 6 C -0.268459 7 H 0.134651 8 H 0.149209 9 C -0.153879 10 H 0.137498 11 C -0.280284 12 H 0.137443 13 H 0.143855 14 C -0.280341 15 H 0.143869 16 H 0.137437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015455 4 C -0.016453 6 C 0.015401 9 C -0.016381 11 C 0.001013 14 C 0.000965 APT charges: 1 1 C -0.268397 2 H 0.149201 3 H 0.134650 4 C -0.153957 5 H 0.137504 6 C -0.268459 7 H 0.134651 8 H 0.149209 9 C -0.153879 10 H 0.137498 11 C -0.280284 12 H 0.137443 13 H 0.143855 14 C -0.280341 15 H 0.143869 16 H 0.137437 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015455 4 C -0.016453 6 C 0.015401 9 C -0.016381 11 C 0.001013 14 C 0.000965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0005 Z= 0.1476 Tot= 0.5520 N-N= 1.440471754928D+02 E-N=-2.461443061620D+02 KE=-2.102711597128D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057657 -1.075207 2 O -0.952671 -0.971436 3 O -0.926220 -0.941270 4 O -0.805968 -0.818327 5 O -0.751844 -0.777569 6 O -0.656495 -0.680204 7 O -0.619256 -0.613083 8 O -0.588259 -0.586500 9 O -0.530475 -0.499577 10 O -0.512347 -0.489808 11 O -0.501738 -0.505156 12 O -0.462283 -0.453820 13 O -0.461051 -0.480583 14 O -0.440224 -0.447714 15 O -0.429247 -0.457705 16 O -0.327544 -0.360865 17 O -0.325324 -0.354734 18 V 0.017324 -0.260066 19 V 0.030658 -0.254566 20 V 0.098273 -0.218321 21 V 0.184959 -0.168033 22 V 0.193656 -0.188113 23 V 0.209691 -0.151705 24 V 0.210097 -0.237062 25 V 0.216290 -0.211620 26 V 0.218229 -0.178912 27 V 0.224923 -0.243693 28 V 0.229024 -0.244548 29 V 0.234959 -0.245858 30 V 0.238256 -0.188992 31 V 0.239732 -0.207082 32 V 0.244451 -0.201771 33 V 0.244617 -0.228575 34 V 0.249279 -0.209653 Total kinetic energy from orbitals=-2.102711597128D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.497 0.013 60.155 7.635 -0.008 24.965 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043392 -0.000013511 -0.000012835 2 1 -0.000002166 -0.000006642 0.000004004 3 1 0.000000756 0.000001569 0.000003946 4 6 -0.000011470 0.000015938 0.000004425 5 1 -0.000000956 -0.000000914 -0.000001678 6 6 0.000050482 -0.000000005 0.000008444 7 1 0.000018425 0.000004056 -0.000013052 8 1 -0.000007301 0.000012022 0.000019000 9 6 -0.000014284 0.000003110 -0.000010375 10 1 0.000001308 -0.000001192 -0.000002386 11 6 -0.000018535 -0.000061560 -0.000004487 12 1 -0.000031845 -0.000004300 0.000016496 13 1 0.000014835 0.000000550 -0.000013513 14 6 -0.000056199 0.000047636 0.000006503 15 1 0.000005952 -0.000002114 -0.000005566 16 1 0.000007608 0.000005356 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061560 RMS 0.000019498 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 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368531 1.415614 0.518343 2 1 0 -0.023072 1.036799 1.475583 3 1 0 -0.241516 2.484177 0.408096 4 6 0 -1.231063 0.712746 -0.278631 5 1 0 -1.813008 1.222184 -1.046683 6 6 0 -0.371896 -1.414718 0.518568 7 1 0 -0.247874 -2.483694 0.408928 8 1 0 -0.024888 -1.036405 1.475419 9 6 0 -1.232906 -0.709977 -0.278355 10 1 0 -1.816443 -1.218195 -1.046010 11 6 0 1.498258 -0.685299 -0.256589 12 1 0 1.999539 -1.252384 0.518211 13 1 0 1.307027 -1.246822 -1.163498 14 6 0 1.500126 0.681864 -0.255896 15 1 0 1.311013 1.244840 -1.162359 16 1 0 2.002156 1.246766 0.519997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085887 0.000000 3 H 1.081718 1.811670 0.000000 4 C 1.368631 2.154418 2.142140 0.000000 5 H 2.138513 3.098397 2.485679 1.089997 0.000000 6 C 2.830334 2.654711 3.902638 2.428950 3.388225 7 H 3.902709 3.685398 4.967875 3.414181 4.278082 8 H 2.654521 2.073204 3.685186 2.755191 3.828786 9 C 2.428994 2.755217 3.414190 1.422725 2.158725 10 H 3.388303 3.828786 4.278127 2.158720 2.440382 11 C 2.915349 2.877584 3.676166 3.066629 3.902209 12 H 3.567347 3.201230 4.358478 3.864386 4.807068 13 H 3.567163 3.734814 4.334541 3.326379 3.980485 14 C 2.151677 2.333266 2.592785 2.731458 3.448790 15 H 2.382182 2.963410 2.532317 2.743401 3.126245 16 H 2.376693 2.249173 2.564716 3.372934 4.124387 6 7 8 9 10 6 C 0.000000 7 H 1.081718 0.000000 8 H 1.085864 1.811567 0.000000 9 C 1.368607 2.142130 2.154435 0.000000 10 H 2.138514 2.485708 3.098439 1.089997 0.000000 11 C 2.151835 2.593476 2.333045 2.731363 3.448827 12 H 2.376984 2.564944 2.249710 3.373044 4.124279 13 H 2.382502 2.533791 2.963470 2.742798 3.125810 14 C 2.915462 3.676718 2.876729 3.067115 3.903093 15 H 3.568045 4.336017 3.734512 3.327807 3.982594 16 H 3.566458 4.357902 3.199157 3.864174 4.807297 11 12 13 14 15 11 C 0.000000 12 H 1.083135 0.000000 13 H 1.083679 1.818722 0.000000 14 C 1.367165 2.142421 2.140294 0.000000 15 H 2.140308 3.087800 2.491666 1.083688 0.000000 16 H 2.142400 2.499152 3.087935 1.083124 1.818792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833975 3.8277475 2.4373970 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9262049309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.049990 -0.000056 0.007901 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111884948169 A.U. after 14 cycles NFock= 13 Conv=0.51D-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=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.27D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010056015 0.003808761 0.003810576 2 1 0.000496945 -0.000071955 -0.000617298 3 1 -0.000421037 0.000214319 0.000284055 4 6 0.000142743 0.002588035 0.000629324 5 1 0.000233646 -0.000164949 -0.000295733 6 6 -0.010055061 -0.003797834 0.003834190 7 1 -0.000404896 -0.000208173 0.000267678 8 1 0.000492158 0.000075426 -0.000603355 9 6 0.000131631 -0.002569983 0.000616227 10 1 0.000234964 0.000161972 -0.000295710 11 6 0.010444148 0.002347984 -0.004173020 12 1 -0.000487537 -0.000025330 0.000076715 13 1 -0.000348690 -0.000021044 0.000278127 14 6 0.010403291 -0.002384884 -0.004159047 15 1 -0.000359660 0.000020397 0.000286904 16 1 -0.000446631 0.000027259 0.000060365 ------------------------------------------------------------------- Cartesian Forces: Max 0.010444148 RMS 0.003356407 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 = 0.000023842 at pt 19 Maximum DWI gradient std dev = 0.034136987 at pt 21 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 0.26105 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385673 1.421700 0.524075 2 1 0 -0.012844 1.034680 1.467314 3 1 0 -0.250881 2.488946 0.413899 4 6 0 -1.230509 0.717414 -0.277238 5 1 0 -1.809211 1.219585 -1.052727 6 6 0 -0.389044 -1.420758 0.524326 7 1 0 -0.256969 -2.488375 0.414489 8 1 0 -0.014835 -1.034341 1.467257 9 6 0 -1.232347 -0.714629 -0.276976 10 1 0 -1.812571 -1.215615 -1.052094 11 6 0 1.515587 -0.680311 -0.263492 12 1 0 1.992453 -1.254531 0.521111 13 1 0 1.300642 -1.248860 -1.160437 14 6 0 1.517416 0.676815 -0.262789 15 1 0 1.304415 1.246874 -1.159249 16 1 0 1.995576 1.248890 0.522583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085581 0.000000 3 H 1.081352 1.811417 0.000000 4 C 1.360834 2.151007 2.139082 0.000000 5 H 2.133920 3.100279 2.488104 1.090162 0.000000 6 C 2.842459 2.657053 3.913702 2.433587 3.387533 7 H 3.913727 3.685100 4.977325 3.421016 4.279152 8 H 2.656925 2.069023 3.684947 2.754955 3.827570 9 C 2.433606 2.754963 3.421034 1.432044 2.162347 10 H 3.387591 3.827566 4.279227 2.162359 2.435202 11 C 2.941683 2.876280 3.690997 3.081374 3.909831 12 H 3.580182 3.187005 4.365508 3.861789 4.801132 13 H 3.579543 3.720870 4.342459 3.324605 3.971902 14 C 2.189921 2.337310 2.620801 2.748263 3.461942 15 H 2.391765 2.946019 2.537022 2.735711 3.115567 16 H 2.387512 2.229832 2.568291 3.365978 4.118114 6 7 8 9 10 6 C 0.000000 7 H 1.081349 0.000000 8 H 1.085573 1.811399 0.000000 9 C 1.360831 2.139079 2.151023 0.000000 10 H 2.133920 2.488108 3.100298 1.090163 0.000000 11 C 2.190099 2.621204 2.337310 2.748181 3.461947 12 H 2.387293 2.567809 2.229995 3.365675 4.117608 13 H 2.392282 2.538296 2.946400 2.735313 3.115275 14 C 2.941760 3.691284 2.875571 3.081804 3.910640 15 H 3.580291 4.343577 3.720604 3.325817 3.973781 16 H 3.579586 4.364951 3.185484 3.861889 4.801602 11 12 13 14 15 11 C 0.000000 12 H 1.082928 0.000000 13 H 1.083494 1.818307 0.000000 14 C 1.357128 2.137816 2.135647 0.000000 15 H 2.135654 3.090960 2.495737 1.083502 0.000000 16 H 2.137784 2.503423 3.090994 1.082920 1.818314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606208 3.7815828 2.4150343 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7318657356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000349 0.000000 -0.000118 Rot= 1.000000 -0.000001 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109555434459 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.87D-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 -0.015303954 0.005894723 0.005787125 2 1 0.000633267 -0.000053818 -0.000722329 3 1 -0.000831098 0.000402778 0.000506714 4 6 0.000036088 0.003474393 0.000857171 5 1 0.000277032 -0.000219051 -0.000430023 6 6 -0.015312461 -0.005854611 0.005788550 7 1 -0.000829037 -0.000399466 0.000504152 8 1 0.000630008 0.000051111 -0.000718683 9 6 0.000035770 -0.003472165 0.000853680 10 1 0.000279392 0.000218566 -0.000431518 11 6 0.016011333 0.003361626 -0.006356480 12 1 -0.000444339 -0.000084788 0.000080331 13 1 -0.000373252 -0.000086150 0.000281854 14 6 0.016005564 -0.003406977 -0.006364110 15 1 -0.000377943 0.000085133 0.000283588 16 1 -0.000436371 0.000088695 0.000079980 ------------------------------------------------------------------- Cartesian Forces: Max 0.016011333 RMS 0.005107593 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 = 0.000017229 at pt 45 Maximum DWI gradient std dev = 0.020822795 at pt 25 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 0.52212 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402625 1.428197 0.530308 2 1 0 -0.004989 1.034006 1.460047 3 1 0 -0.263138 2.494579 0.420989 4 6 0 -1.230489 0.721200 -0.276268 5 1 0 -1.806195 1.217009 -1.058323 6 6 0 -0.406004 -1.427210 0.530562 7 1 0 -0.269216 -2.493971 0.421560 8 1 0 -0.007017 -1.033703 1.460008 9 6 0 -1.232329 -0.718413 -0.276010 10 1 0 -1.809531 -1.213045 -1.057707 11 6 0 1.533302 -0.676501 -0.270512 12 1 0 1.988545 -1.256332 0.522505 13 1 0 1.296685 -1.250645 -1.158197 14 6 0 1.535129 0.672957 -0.269813 15 1 0 1.300413 1.248660 -1.156999 16 1 0 1.991725 1.250703 0.523949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085318 0.000000 3 H 1.081008 1.810954 0.000000 4 C 1.354906 2.148136 2.137010 0.000000 5 H 2.130342 3.101616 2.490296 1.090355 0.000000 6 C 2.855410 2.661267 3.925921 2.438527 3.387770 7 H 3.925943 3.687126 4.988555 3.427585 4.280624 8 H 2.661166 2.067711 3.686996 2.755217 3.826845 9 C 2.438543 2.755218 3.427602 1.439614 2.164994 10 H 3.387822 3.826839 4.280696 2.165003 2.430057 11 C 2.969660 2.878716 3.709598 3.097119 3.918963 12 H 3.595060 3.177863 4.376039 3.861457 4.797550 13 H 3.593731 3.710686 4.353571 3.324542 3.965748 14 C 2.228334 2.344085 2.651279 2.766046 3.475944 15 H 2.404075 2.932419 2.546969 2.731184 3.108336 16 H 2.400929 2.215875 2.577254 3.362051 4.114477 6 7 8 9 10 6 C 0.000000 7 H 1.081005 0.000000 8 H 1.085315 1.810940 0.000000 9 C 1.354903 2.137007 2.148151 0.000000 10 H 2.130341 2.490296 3.101630 1.090355 0.000000 11 C 2.228496 2.651648 2.344115 2.765954 3.475931 12 H 2.400652 2.576708 2.216020 3.361697 4.113919 13 H 2.404627 2.548242 2.932865 2.730830 3.108069 14 C 2.969731 3.709864 2.878052 3.097542 3.919762 15 H 3.594441 4.354638 3.710429 3.325703 3.967569 16 H 3.594491 4.375491 3.176427 3.861589 4.798046 11 12 13 14 15 11 C 0.000000 12 H 1.082740 0.000000 13 H 1.083335 1.817542 0.000000 14 C 1.349459 2.134364 2.132212 0.000000 15 H 2.132215 3.093420 2.499309 1.083340 0.000000 16 H 2.134346 2.507037 3.093451 1.082741 1.817554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352835 3.7319703 2.3908716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4985508098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000376 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106594716192 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-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 -0.017278000 0.007017235 0.006926577 2 1 0.000506012 0.000053390 -0.000664692 3 1 -0.001223983 0.000539780 0.000698298 4 6 -0.000419316 0.003236748 0.000648360 5 1 0.000229818 -0.000234610 -0.000448265 6 6 -0.017287240 -0.006972055 0.006929564 7 1 -0.001223281 -0.000536228 0.000696786 8 1 0.000503122 -0.000055864 -0.000663178 9 6 -0.000420117 -0.003233642 0.000644121 10 1 0.000231815 0.000234124 -0.000449588 11 6 0.018576786 0.002824425 -0.007356268 12 1 -0.000211207 -0.000098875 0.000001012 13 1 -0.000174930 -0.000094778 0.000198634 14 6 0.018575703 -0.002873336 -0.007359080 15 1 -0.000178790 0.000094295 0.000199533 16 1 -0.000206392 0.000099391 -0.000001813 ------------------------------------------------------------------- Cartesian Forces: Max 0.018576786 RMS 0.005836011 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 = 0.000010767 at pt 45 Maximum DWI gradient std dev = 0.011170773 at pt 47 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 0.78321 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419314 1.434954 0.536906 2 1 0 0.000161 1.034859 1.454123 3 1 0 -0.278612 2.501041 0.429480 4 6 0 -1.230954 0.724198 -0.275649 5 1 0 -1.804089 1.214519 -1.063330 6 6 0 -0.422702 -1.433923 0.537163 7 1 0 -0.284687 -2.500390 0.430038 8 1 0 -0.001897 -1.034581 1.454095 9 6 0 -1.232794 -0.721409 -0.275394 10 1 0 -1.807404 -1.210559 -1.062728 11 6 0 1.551290 -0.673785 -0.277616 12 1 0 1.987818 -1.257864 0.522503 13 1 0 1.295758 -1.252147 -1.157056 14 6 0 1.553116 0.670194 -0.276920 15 1 0 1.299448 1.250157 -1.155850 16 1 0 1.991046 1.252234 0.523919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085045 0.000000 3 H 1.080685 1.810331 0.000000 4 C 1.350622 2.145755 2.135728 0.000000 5 H 2.127663 3.102445 2.492128 1.090568 0.000000 6 C 2.868879 2.667305 3.939074 2.443650 3.388813 7 H 3.939096 3.691595 5.001435 3.433859 4.282438 8 H 2.667222 2.069441 3.691481 2.756067 3.826719 9 C 2.443662 2.756063 3.433875 1.445609 2.166803 10 H 3.388859 3.826713 4.282507 2.166812 2.425081 11 C 2.998917 2.885201 3.732030 3.113719 3.929581 12 H 3.611892 3.174158 4.390300 3.863434 4.796468 13 H 3.609915 3.705026 4.368313 3.326724 3.962609 14 C 2.266638 2.353966 2.684442 2.784594 3.490781 15 H 2.419445 2.923433 2.562861 2.730261 3.105120 16 H 2.417311 2.208202 2.592255 3.361461 4.113858 6 7 8 9 10 6 C 0.000000 7 H 1.080683 0.000000 8 H 1.085042 1.810320 0.000000 9 C 1.350621 2.135724 2.145768 0.000000 10 H 2.127661 2.492124 3.102455 1.090568 0.000000 11 C 2.266786 2.684786 2.354015 2.784493 3.490753 12 H 2.416985 2.591660 2.208322 3.361067 4.113260 13 H 2.420025 2.564134 2.923927 2.729943 3.104874 14 C 2.998982 3.732280 2.884569 3.114138 3.930372 15 H 3.610593 4.369340 3.704773 3.327842 3.964383 16 H 3.611343 4.389757 3.172787 3.863589 4.796981 11 12 13 14 15 11 C 0.000000 12 H 1.082542 0.000000 13 H 1.083149 1.816562 0.000000 14 C 1.343981 2.132007 2.129851 0.000000 15 H 2.129853 3.095302 2.502307 1.083154 0.000000 16 H 2.131993 2.510101 3.095323 1.082542 1.816572 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079546 3.6794841 2.3652360 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2285268341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000401 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103413716427 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.20D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.74D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.44D-09 Max=4.06D-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 -0.017514314 0.007305222 0.007299039 2 1 0.000295340 0.000178765 -0.000529352 3 1 -0.001536469 0.000617106 0.000828582 4 6 -0.000807455 0.002659675 0.000425357 5 1 0.000155139 -0.000227825 -0.000408040 6 6 -0.017524310 -0.007259691 0.007301426 7 1 -0.001536650 -0.000612935 0.000827839 8 1 0.000292964 -0.000180368 -0.000528258 9 6 -0.000807378 -0.002656339 0.000421202 10 1 0.000156924 0.000227527 -0.000409234 11 6 0.019259074 0.002067610 -0.007596985 12 1 0.000072828 -0.000093565 -0.000103117 13 1 0.000080164 -0.000087940 0.000087446 14 6 0.019260342 -0.002117685 -0.007599238 15 1 0.000077283 0.000087059 0.000088324 16 1 0.000076517 0.000093384 -0.000104990 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260342 RMS 0.005980216 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 = 0.000006178 at pt 34 Maximum DWI gradient std dev = 0.007665273 at pt 47 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 1.04432 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435727 1.441748 0.543668 2 1 0 0.002796 1.037151 1.449599 3 1 0 -0.297087 2.508105 0.439125 4 6 0 -1.231771 0.726562 -0.275250 5 1 0 -1.802810 1.212126 -1.067708 6 6 0 -0.439124 -1.440675 0.543927 7 1 0 -0.303167 -2.507404 0.439678 8 1 0 0.000714 -1.036889 1.449580 9 6 0 -1.233611 -0.723770 -0.274999 10 1 0 -1.806107 -1.208169 -1.067119 11 6 0 1.569393 -0.671859 -0.284735 12 1 0 1.990100 -1.259164 0.521205 13 1 0 1.297690 -1.253402 -1.156973 14 6 0 1.571220 0.668222 -0.284041 15 1 0 1.301353 1.251403 -1.155759 16 1 0 1.993365 1.253526 0.522602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084763 0.000000 3 H 1.080402 1.809611 0.000000 4 C 1.347517 2.143765 2.134915 0.000000 5 H 2.125600 3.102848 2.493453 1.090802 0.000000 6 C 2.882424 2.674912 3.952723 2.448725 3.390334 7 H 3.952744 3.698301 5.015513 3.439763 4.284396 8 H 2.674845 2.074041 3.698200 2.757502 3.827206 9 C 2.448734 2.757496 3.439777 1.450333 2.167964 10 H 3.390374 3.827201 4.284461 2.167972 2.420298 11 C 3.028876 2.895317 3.757644 3.130845 3.941345 12 H 3.630436 3.175588 4.407979 3.867545 4.797717 13 H 3.627775 3.703728 4.386317 3.331046 3.962310 14 C 2.304621 2.366764 2.720057 2.803611 3.506286 15 H 2.437567 2.918912 2.584176 2.732667 3.105660 16 H 2.436465 2.206470 2.612873 3.363891 4.116035 6 7 8 9 10 6 C 0.000000 7 H 1.080400 0.000000 8 H 1.084761 1.809602 0.000000 9 C 1.347517 2.134910 2.143776 0.000000 10 H 2.125599 2.493447 3.102855 1.090802 0.000000 11 C 2.304756 2.720382 2.366823 2.803501 3.506245 12 H 2.436102 2.612245 2.206569 3.363466 4.115406 13 H 2.438167 2.585451 2.919442 2.732375 3.105427 14 C 3.028937 3.757884 2.894708 3.131261 3.942130 15 H 3.628427 4.387315 3.703476 3.332129 3.964046 16 H 3.629900 4.407440 3.174263 3.867717 4.798244 11 12 13 14 15 11 C 0.000000 12 H 1.082341 0.000000 13 H 1.082965 1.815419 0.000000 14 C 1.340082 2.130422 2.128254 0.000000 15 H 2.128254 3.096697 2.504808 1.082969 0.000000 16 H 2.130411 2.512692 3.096711 1.082340 1.815429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798219 3.6252101 2.3387222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9318070056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000421 0.000000 -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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100234322140 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-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 -0.016865735 0.007062499 0.007171140 2 1 0.000089285 0.000287483 -0.000378806 3 1 -0.001749156 0.000640945 0.000896301 4 6 -0.001064328 0.002062740 0.000277934 5 1 0.000082398 -0.000211535 -0.000345806 6 6 -0.016875795 -0.007018865 0.007173154 7 1 -0.001749744 -0.000636318 0.000896006 8 1 0.000087234 -0.000288306 -0.000378008 9 6 -0.001063391 -0.002059272 0.000273943 10 1 0.000084006 0.000211417 -0.000346879 11 6 0.018872679 0.001426405 -0.007408326 12 1 0.000327269 -0.000082323 -0.000195062 13 1 0.000311051 -0.000075139 -0.000015047 14 6 0.018875101 -0.001475061 -0.007409902 15 1 0.000308891 0.000073898 -0.000014229 16 1 0.000330234 0.000081431 -0.000196412 ------------------------------------------------------------------- Cartesian Forces: Max 0.018875101 RMS 0.005806769 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= -0.0001609260 Current lowest Hessian eigenvalue = 0.0000212188 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003513 at pt 34 Maximum DWI gradient std dev = 0.005496637 at pt 47 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 1.30546 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.451877 1.448425 0.550458 2 1 0 0.003242 1.040714 1.446405 3 1 0 -0.318201 2.515536 0.449640 4 6 0 -1.232845 0.728425 -0.274971 5 1 0 -1.802249 1.209827 -1.071481 6 6 0 -0.455284 -1.447311 0.550719 7 1 0 -0.324289 -2.514780 0.450191 8 1 0 0.001137 -1.040460 1.446392 9 6 0 -1.234684 -0.725629 -0.274724 10 1 0 -1.805528 -1.205871 -1.070904 11 6 0 1.587519 -0.670483 -0.291824 12 1 0 1.995063 -1.260273 0.518790 13 1 0 1.302147 -1.254450 -1.157839 14 6 0 1.589347 0.666799 -0.291131 15 1 0 1.305788 1.252437 -1.156617 16 1 0 1.998359 1.254620 0.520172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084474 0.000000 3 H 1.080166 1.808858 0.000000 4 C 1.345230 2.142095 2.134339 0.000000 5 H 2.123939 3.102925 2.494210 1.091053 0.000000 6 C 2.895738 2.683797 3.966506 2.453608 3.392083 7 H 3.966526 3.706921 5.030320 3.445246 4.286322 8 H 2.683741 2.081175 3.706831 2.759485 3.828273 9 C 2.453615 2.759478 3.445258 1.454056 2.168627 10 H 3.392119 3.828268 4.286381 2.168634 2.415700 11 C 3.059141 2.908534 3.785796 3.148282 3.953980 12 H 3.650419 3.181566 4.428623 3.873547 4.801034 13 H 3.646973 3.706348 4.407075 3.337280 3.964517 14 C 2.342181 2.382137 2.757773 2.822912 3.522322 15 H 2.458028 2.918420 2.610138 2.737982 3.109494 16 H 2.458075 2.210012 2.638434 3.368948 4.120677 6 7 8 9 10 6 C 0.000000 7 H 1.080165 0.000000 8 H 1.084472 1.808850 0.000000 9 C 1.345230 2.134334 2.142105 0.000000 10 H 2.123938 2.494202 3.102930 1.091053 0.000000 11 C 2.342303 2.758084 2.382202 2.822793 3.522268 12 H 2.457682 2.637780 2.210091 3.368497 4.120021 13 H 2.458644 2.611414 2.918979 2.737710 3.109270 14 C 3.059197 3.786028 2.907942 3.148695 3.954758 15 H 3.647603 4.408050 3.706095 3.338335 3.966221 16 H 3.649894 4.428088 3.180278 3.873734 4.801571 11 12 13 14 15 11 C 0.000000 12 H 1.082146 0.000000 13 H 1.082791 1.814180 0.000000 14 C 1.337283 2.129361 2.127172 0.000000 15 H 2.127172 3.097708 2.506890 1.082794 0.000000 16 H 2.129354 2.514895 3.097719 1.082144 1.814188 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517534 3.5699733 2.3117687 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6169650527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971742613502E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.01D-05 Max=3.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015791283 0.006525364 0.006755897 2 1 -0.000076460 0.000365834 -0.000243369 3 1 -0.001862739 0.000623370 0.000910148 4 6 -0.001210869 0.001554601 0.000206646 5 1 0.000023083 -0.000192143 -0.000281450 6 6 -0.015800924 -0.006484705 0.006757644 7 1 -0.001863482 -0.000618499 0.000910120 8 1 -0.000078275 -0.000366044 -0.000242775 9 6 -0.001209319 -0.001551112 0.000202881 10 1 0.000024530 0.000192172 -0.000282412 11 6 0.017914171 0.000964586 -0.006988894 12 1 0.000521524 -0.000070017 -0.000261676 13 1 0.000485375 -0.000061570 -0.000095449 14 6 0.017916943 -0.001010495 -0.006989958 15 1 0.000483753 0.000060060 -0.000094698 16 1 0.000523971 0.000068599 -0.000262656 ------------------------------------------------------------------- Cartesian Forces: Max 0.017916943 RMS 0.005468831 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 = 0.000001980 at pt 34 Maximum DWI gradient std dev = 0.004121378 at pt 47 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 1.56662 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467790 1.454891 0.557191 2 1 0 0.001863 1.045340 1.444396 3 1 0 -0.341512 2.523118 0.460741 4 6 0 -1.234122 0.729898 -0.274741 5 1 0 -1.802284 1.207610 -1.074713 6 6 0 -0.471206 -1.453735 0.557454 7 1 0 -0.347610 -2.522302 0.461293 8 1 0 -0.000263 -1.045086 1.444389 9 6 0 -1.235959 -0.727098 -0.274498 10 1 0 -1.805546 -1.203652 -1.074147 11 6 0 1.605625 -0.669481 -0.298857 12 1 0 2.002327 -1.261225 0.515456 13 1 0 1.308725 -1.255326 -1.159513 14 6 0 1.607456 0.665751 -0.298165 15 1 0 1.312348 1.253295 -1.158284 16 1 0 2.005651 1.255552 0.516827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084177 0.000000 3 H 1.079981 1.808124 0.000000 4 C 1.343500 2.140700 2.133853 0.000000 5 H 2.122529 3.102771 2.494401 1.091316 0.000000 6 C 2.908628 2.693667 3.980143 2.458219 3.393890 7 H 3.980163 3.717081 5.045424 3.450283 4.288080 8 H 2.693620 2.090428 3.717001 2.761953 3.829855 9 C 2.458224 2.761945 3.450293 1.456997 2.168908 10 H 3.393922 3.829850 4.288134 2.168914 2.411264 11 C 3.089470 2.924311 3.815891 3.165913 3.967274 12 H 3.671581 3.191399 4.451722 3.881183 4.806126 13 H 3.667200 3.712317 4.430028 3.345147 3.968831 14 C 2.379290 2.399695 2.797182 2.842399 3.538780 15 H 2.480400 2.921396 2.639876 2.745743 3.116087 16 H 2.481788 2.218048 2.668153 3.376244 4.127428 6 7 8 9 10 6 C 0.000000 7 H 1.079980 0.000000 8 H 1.084175 1.808118 0.000000 9 C 1.343500 2.133849 2.140709 0.000000 10 H 2.122528 2.494392 3.102775 1.091316 0.000000 11 C 2.379401 2.797480 2.399762 2.842273 3.538715 12 H 2.481368 2.667480 2.218106 3.375769 4.126748 13 H 2.481027 2.641152 2.921978 2.745486 3.115869 14 C 3.089522 3.816116 2.923734 3.166323 3.968047 15 H 3.667810 4.430984 3.712062 3.346177 3.970507 16 H 3.671064 4.451190 3.190141 3.881383 4.806673 11 12 13 14 15 11 C 0.000000 12 H 1.081961 0.000000 13 H 1.082633 1.812910 0.000000 14 C 1.335234 2.128647 2.126429 0.000000 15 H 2.126428 3.098433 2.508624 1.082636 0.000000 16 H 2.128642 2.516780 3.098441 1.081959 1.812918 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243281 3.5143481 2.2846713 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2906644468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942957314107E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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=6.19D-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=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014532207 0.005854024 0.006200193 2 1 -0.000195605 0.000412217 -0.000134002 3 1 -0.001889438 0.000577298 0.000882992 4 6 -0.001286718 0.001152883 0.000186693 5 1 -0.000020435 -0.000172502 -0.000224214 6 6 -0.014541133 -0.005816781 0.006201735 7 1 -0.001890196 -0.000572380 0.000883117 8 1 -0.000197234 -0.000411988 -0.000133551 9 6 -0.001284827 -0.001149442 0.000183208 10 1 -0.000019140 0.000172636 -0.000225069 11 6 0.016674850 0.000650050 -0.006456809 12 1 0.000652758 -0.000058328 -0.000301896 13 1 0.000599110 -0.000049113 -0.000151491 14 6 0.016677533 -0.000692581 -0.006457482 15 1 0.000597880 0.000047443 -0.000150815 16 1 0.000654802 0.000056562 -0.000302610 ------------------------------------------------------------------- Cartesian Forces: Max 0.016677533 RMS 0.005053740 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001077 at pt 34 Maximum DWI gradient std dev = 0.003253664 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.82781 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483495 1.461090 0.563823 2 1 0 -0.001013 1.050815 1.443410 3 1 0 -0.366558 2.530664 0.472176 4 6 0 -1.235579 0.731064 -0.274513 5 1 0 -1.802802 1.205460 -1.077488 6 6 0 -0.486921 -1.459895 0.564088 7 1 0 -0.372666 -2.529782 0.472730 8 1 0 -0.003160 -1.050557 1.443407 9 6 0 -1.237414 -0.728261 -0.274274 10 1 0 -1.806048 -1.201500 -1.076934 11 6 0 1.623706 -0.668738 -0.305822 12 1 0 2.011539 -1.262047 0.511392 13 1 0 1.317035 -1.256060 -1.161857 14 6 0 1.625540 0.664961 -0.305131 15 1 0 1.320644 1.254007 -1.160619 16 1 0 2.014889 1.256348 0.512754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083876 0.000000 3 H 1.079843 1.807449 0.000000 4 C 1.342153 2.139544 2.133378 0.000000 5 H 2.121278 3.102464 2.494077 1.091588 0.000000 6 C 2.920987 2.704251 3.993431 2.462527 3.395649 7 H 3.993450 3.728407 5.060450 3.454867 4.289581 8 H 2.704211 2.101372 3.728336 2.764828 3.831871 9 C 2.462531 2.764820 3.454876 1.459326 2.168893 10 H 3.395676 3.831867 4.289629 2.168898 2.406963 11 C 3.119734 2.942173 3.847415 3.183698 3.981086 12 H 3.693700 3.204427 4.476778 3.890233 4.812726 13 H 3.688196 3.721067 4.454642 3.354383 3.974870 14 C 2.415973 2.419081 2.837870 2.862046 3.555588 15 H 2.504296 2.927291 2.672550 2.755527 3.124929 16 H 2.507279 2.229849 2.701262 3.385447 4.135967 6 7 8 9 10 6 C 0.000000 7 H 1.079842 0.000000 8 H 1.083875 1.807445 0.000000 9 C 1.342154 2.133373 2.139552 0.000000 10 H 2.121277 2.494068 3.102468 1.091588 0.000000 11 C 2.416075 2.838157 2.419149 2.861913 3.555511 12 H 2.506835 2.700571 2.229886 3.384951 4.135265 13 H 2.504933 2.673824 2.927891 2.755284 3.124714 14 C 3.119782 3.847633 2.941606 3.184104 3.981853 15 H 3.688789 4.455580 3.720809 3.355392 3.976522 16 H 3.693191 4.476249 3.203193 3.890444 4.813282 11 12 13 14 15 11 C 0.000000 12 H 1.081790 0.000000 13 H 1.082493 1.811666 0.000000 14 C 1.333700 2.128160 2.125907 0.000000 15 H 2.125905 3.098949 2.510070 1.082496 0.000000 16 H 2.128155 2.518398 3.098954 1.081788 1.811673 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978987 3.4586969 2.2576101 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9576596380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916300327060E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013216775 0.005144536 0.005592935 2 1 -0.000274496 0.000430498 -0.000051207 3 1 -0.001846084 0.000514091 0.000827666 4 6 -0.001323490 0.000846484 0.000195452 5 1 -0.000049654 -0.000153674 -0.000177114 6 6 -0.013224817 -0.005110792 0.005594317 7 1 -0.001846774 -0.000509313 0.000827869 8 1 -0.000275970 -0.000429977 -0.000050857 9 6 -0.001321474 -0.000843107 0.000192297 10 1 -0.000048509 0.000153875 -0.000177868 11 6 0.015321755 0.000438912 -0.005880617 12 1 0.000729942 -0.000047665 -0.000320043 13 1 0.000660744 -0.000038342 -0.000185943 14 6 0.015324151 -0.000477832 -0.005880981 15 1 0.000659798 0.000036607 -0.000185338 16 1 0.000731652 0.000045700 -0.000320567 ------------------------------------------------------------------- Cartesian Forces: Max 0.015324151 RMS 0.004610887 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 = 0.000000532 at pt 34 Maximum DWI gradient std dev = 0.002727419 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 2.08901 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499022 1.466995 0.570335 2 1 0 -0.005135 1.056933 1.443296 3 1 0 -0.392887 2.538018 0.483732 4 6 0 -1.237215 0.731991 -0.274255 5 1 0 -1.803706 1.203371 -1.079895 6 6 0 -0.502457 -1.465759 0.570601 7 1 0 -0.399005 -2.537069 0.484290 8 1 0 -0.007302 -1.056666 1.443297 9 6 0 -1.239047 -0.729183 -0.274020 10 1 0 -1.806936 -1.199407 -1.079351 11 6 0 1.641776 -0.668174 -0.312717 12 1 0 2.022406 -1.262754 0.506753 13 1 0 1.326747 -1.256676 -1.164743 14 6 0 1.643613 0.664352 -0.312026 15 1 0 1.330343 1.254598 -1.163497 16 1 0 2.025779 1.257025 0.508107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083576 0.000000 3 H 1.079748 1.806856 0.000000 4 C 1.341079 2.138595 2.132879 0.000000 5 H 2.120131 3.102063 2.493316 1.091864 0.000000 6 C 2.932756 2.715309 4.006219 2.466527 3.397299 7 H 4.006236 3.740545 5.075091 3.459008 4.290774 8 H 2.715275 2.113600 3.740481 2.768026 3.834232 9 C 2.466530 2.768018 3.459014 1.461175 2.168649 10 H 3.397323 3.834228 4.290818 2.168654 2.402780 11 C 3.149880 2.961738 3.879929 3.201645 3.995321 12 H 3.716607 3.220091 4.503337 3.900527 4.820618 13 H 3.709759 3.732099 4.480437 3.364768 3.982306 14 C 2.452280 2.440009 2.879442 2.881869 3.572698 15 H 2.529400 2.935634 2.707407 2.766988 3.135582 16 H 2.534280 2.244822 2.737056 3.396303 4.146032 6 7 8 9 10 6 C 0.000000 7 H 1.079748 0.000000 8 H 1.083575 1.806853 0.000000 9 C 1.341080 2.132875 2.138602 0.000000 10 H 2.120130 2.493307 3.102066 1.091864 0.000000 11 C 2.452373 2.879718 2.440076 2.881730 3.572612 12 H 2.533816 2.736351 2.244839 3.395789 4.145311 13 H 2.530044 2.708678 2.936250 2.766756 3.135370 14 C 3.149924 3.880141 2.961179 3.202048 3.996082 15 H 3.710337 4.481359 3.731838 3.365758 3.983936 16 H 3.716105 4.502809 3.218877 3.900748 4.821181 11 12 13 14 15 11 C 0.000000 12 H 1.081635 0.000000 13 H 1.082371 1.810491 0.000000 14 C 1.332527 2.127820 2.125530 0.000000 15 H 2.125528 3.099314 2.511276 1.082373 0.000000 16 H 2.127816 2.519782 3.099317 1.081633 1.810496 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726693 3.4032283 2.2306852 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6211843897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000438 0.000001 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891904420754E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0043 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=5.28D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011913450 0.004449362 0.004983743 2 1 -0.000322947 0.000426272 0.000009011 3 1 -0.001750048 0.000442812 0.000755012 4 6 -0.001341371 0.000617651 0.000217563 5 1 -0.000067348 -0.000135932 -0.000140083 6 6 -0.011920543 -0.004419046 0.004984977 7 1 -0.001750629 -0.000438300 0.000755237 8 1 -0.000324277 -0.000425563 0.000009298 9 6 -0.001339390 -0.000614337 0.000214771 10 1 -0.000066345 0.000136167 -0.000140739 11 6 0.013949293 0.000296749 -0.005299475 12 1 0.000765199 -0.000038133 -0.000321733 13 1 0.000682310 -0.000029346 -0.000203207 14 6 0.013951349 -0.000332058 -0.005299590 15 1 0.000681573 0.000027620 -0.000202673 16 1 0.000766623 0.000036083 -0.000322112 ------------------------------------------------------------------- Cartesian Forces: Max 0.013951349 RMS 0.004167809 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 = 0.000000197 at pt 34 Maximum DWI gradient std dev = 0.002441789 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 2.35022 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514398 1.472587 0.576720 2 1 0 -0.010331 1.063504 1.443935 3 1 0 -0.420066 2.545058 0.495234 4 6 0 -1.239048 0.732728 -0.273948 5 1 0 -1.804913 1.201336 -1.082017 6 6 0 -0.517842 -1.471313 0.576988 7 1 0 -0.426194 -2.544038 0.495795 8 1 0 -0.012518 -1.063226 1.443940 9 6 0 -1.240878 -0.729916 -0.273716 10 1 0 -1.808128 -1.197369 -1.081483 11 6 0 1.659865 -0.667739 -0.319543 12 1 0 2.034700 -1.263357 0.501659 13 1 0 1.337593 -1.257191 -1.168063 14 6 0 1.661704 0.663872 -0.318852 15 1 0 1.341179 1.255087 -1.166809 16 1 0 2.038094 1.257595 0.503008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083280 0.000000 3 H 1.079691 1.806355 0.000000 4 C 1.340203 2.137821 2.132349 0.000000 5 H 2.119059 3.101605 2.492210 1.092141 0.000000 6 C 2.943902 2.726621 4.018392 2.470228 3.398808 7 H 4.018409 3.753168 5.089100 3.462720 4.291641 8 H 2.726592 2.126732 3.753113 2.771455 3.836845 9 C 2.470229 2.771448 3.462726 1.462645 2.168230 10 H 3.398829 3.836842 4.291679 2.168234 2.398707 11 C 3.179891 2.982719 3.913060 3.219795 4.009924 12 H 3.740178 3.237950 4.530998 3.911949 4.829635 13 H 3.731732 3.745005 4.506997 3.376137 3.990878 14 C 2.488270 2.462280 2.921534 2.901916 3.590086 15 H 2.555458 2.946060 2.743792 2.779861 3.147693 16 H 2.562590 2.262534 2.774918 3.408636 4.157423 6 7 8 9 10 6 C 0.000000 7 H 1.079690 0.000000 8 H 1.083279 1.806353 0.000000 9 C 1.340204 2.132345 2.137827 0.000000 10 H 2.119058 2.492201 3.101607 1.092141 0.000000 11 C 2.488354 2.921800 2.462346 2.901771 3.589991 12 H 2.562108 2.774199 2.262532 3.408105 4.156684 13 H 2.556108 2.745058 2.946690 2.779638 3.147482 14 C 3.179931 3.913266 2.982167 3.220196 4.010680 15 H 3.732297 4.507905 3.744740 3.377109 3.992487 16 H 3.739682 4.530472 3.236754 3.912180 4.830205 11 12 13 14 15 11 C 0.000000 12 H 1.081496 0.000000 13 H 1.082265 1.809411 0.000000 14 C 1.331612 2.127575 2.125250 0.000000 15 H 2.125249 3.099567 2.512281 1.082268 0.000000 16 H 2.127571 2.520955 3.099569 1.081494 1.809416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1487570 3.3480472 2.2039457 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2833701420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869791935583E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010658473 0.003794349 0.004398692 2 1 -0.000350007 0.000405173 0.000051726 3 1 -0.001617204 0.000370189 0.000673369 4 6 -0.001351725 0.000449195 0.000243600 5 1 -0.000076345 -0.000119246 -0.000111755 6 6 -0.010664577 -0.003767321 0.004399821 7 1 -0.001617657 -0.000366023 0.000673591 8 1 -0.000351208 -0.000404361 0.000051953 9 6 -0.001349886 -0.000445906 0.000241174 10 1 -0.000075477 0.000119493 -0.000112321 11 6 0.012610091 0.000200143 -0.004735333 12 1 0.000769794 -0.000029798 -0.000312118 13 1 0.000675232 -0.000022034 -0.000207617 14 6 0.012611816 -0.000231962 -0.004735247 15 1 0.000674655 0.000020367 -0.000207148 16 1 0.000770971 0.000027743 -0.000312387 ------------------------------------------------------------------- Cartesian Forces: Max 0.012611816 RMS 0.003739565 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002325558 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 2.61143 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529644 1.477854 0.582976 2 1 0 -0.016502 1.070351 1.445241 3 1 0 -0.447690 2.551685 0.506536 4 6 0 -1.241109 0.733316 -0.273576 5 1 0 -1.806357 1.199358 -1.083928 6 6 0 -0.533096 -1.476541 0.583245 7 1 0 -0.453826 -2.550594 0.507102 8 1 0 -0.018709 -1.070058 1.445250 9 6 0 -1.242936 -0.730499 -0.273347 10 1 0 -1.809559 -1.195387 -1.083403 11 6 0 1.678005 -0.667400 -0.326303 12 1 0 2.048255 -1.263864 0.496202 13 1 0 1.349369 -1.257623 -1.171725 14 6 0 1.679846 0.663486 -0.325612 15 1 0 1.352945 1.255490 -1.170464 16 1 0 2.051667 1.258066 0.497546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082994 0.000000 3 H 1.079663 1.805946 0.000000 4 C 1.339477 2.137191 2.131796 0.000000 5 H 2.118048 3.101116 2.490852 1.092416 0.000000 6 C 2.954397 2.737985 4.029861 2.473639 3.400161 7 H 4.029876 3.765979 5.102283 3.466026 4.292186 8 H 2.737960 2.140410 3.765930 2.775028 3.839619 9 C 2.473640 2.775022 3.466030 1.463816 2.167679 10 H 3.400179 3.839617 4.292218 2.167683 2.394747 11 C 3.209769 3.004913 3.946481 3.238211 4.024868 12 H 3.764320 3.257676 4.559414 3.924436 4.839660 13 H 3.753997 3.759465 4.533962 3.388375 4.000384 14 C 2.523999 2.485771 2.963811 2.922253 3.607744 15 H 2.582273 2.958306 2.781139 2.793956 3.160985 16 H 2.592059 2.282692 2.814305 3.422333 4.169995 6 7 8 9 10 6 C 0.000000 7 H 1.079663 0.000000 8 H 1.082993 1.805945 0.000000 9 C 1.339478 2.131793 2.137196 0.000000 10 H 2.118046 2.490844 3.101118 1.092416 0.000000 11 C 2.524076 2.964067 2.485835 2.922103 3.607641 12 H 2.591559 2.813575 2.282672 3.421786 4.169240 13 H 2.582929 2.782400 2.958948 2.793741 3.160775 14 C 3.209806 3.946680 3.004366 3.238608 4.025618 15 H 3.754549 4.534857 3.759198 3.389332 4.001975 16 H 3.763830 4.558890 3.256495 3.924675 4.840237 11 12 13 14 15 11 C 0.000000 12 H 1.081374 0.000000 13 H 1.082175 1.808442 0.000000 14 C 1.330888 2.127389 2.125037 0.000000 15 H 2.125036 3.099738 2.513116 1.082177 0.000000 16 H 2.127386 2.521933 3.099739 1.081372 1.808446 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262344 3.2931937 2.1774107 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9456017291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849915237807E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.89D-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 -0.009470550 0.003190552 0.003850777 2 1 -0.000362535 0.000372150 0.000081479 3 1 -0.001461186 0.000300885 0.000588820 4 6 -0.001359892 0.000326429 0.000267965 5 1 -0.000079201 -0.000103494 -0.000090466 6 6 -0.009475720 -0.003166569 0.003851758 7 1 -0.001461516 -0.000297138 0.000589011 8 1 -0.000363594 -0.000371275 0.000081692 9 6 -0.001358232 -0.000323177 0.000265929 10 1 -0.000078456 0.000103733 -0.000090943 11 6 0.011332890 0.000133873 -0.004200101 12 1 0.000752802 -0.000022702 -0.000295266 13 1 0.000648779 -0.000016244 -0.000202880 14 6 0.011334324 -0.000162388 -0.004199857 15 1 0.000648328 0.000014668 -0.000202468 16 1 0.000753761 0.000020697 -0.000295449 ------------------------------------------------------------------- Cartesian Forces: Max 0.011334324 RMS 0.003334186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002318846 at pt 71 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 2.87265 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544770 1.482778 0.589104 2 1 0 -0.023605 1.077301 1.447160 3 1 0 -0.475376 2.557824 0.517519 4 6 0 -1.243438 0.733785 -0.273127 5 1 0 -1.807988 1.197446 -1.085693 6 6 0 -0.548231 -1.481427 0.589375 7 1 0 -0.481520 -2.556662 0.518088 8 1 0 -0.025832 -1.076992 1.447172 9 6 0 -1.245263 -0.730963 -0.272902 10 1 0 -1.811176 -1.193469 -1.085178 11 6 0 1.696235 -0.667132 -0.333001 12 1 0 2.062949 -1.264283 0.490449 13 1 0 1.361918 -1.257986 -1.175652 14 6 0 1.698077 0.663172 -0.332310 15 1 0 1.365486 1.255823 -1.174384 16 1 0 2.066379 1.258445 0.491789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082721 0.000000 3 H 1.079659 1.805624 0.000000 4 C 1.338869 2.136676 2.131234 0.000000 5 H 2.117092 3.100614 2.489332 1.092685 0.000000 6 C 2.964207 2.749203 4.040547 2.476770 3.401353 7 H 4.040560 3.778697 5.114490 3.468946 4.292430 8 H 2.749182 2.154294 3.778654 2.778652 3.842467 9 C 2.476771 2.778647 3.468949 1.464750 2.167037 10 H 3.401368 3.842466 4.292458 2.167040 2.390917 11 C 3.239521 3.028179 3.979902 3.256967 4.040145 12 H 3.788968 3.279027 4.588282 3.937959 4.850617 13 H 3.776455 3.775233 4.561018 3.401409 4.010678 14 C 2.559516 2.510419 3.005963 2.942958 3.625677 15 H 2.609689 2.972193 2.818956 2.809140 3.175250 16 H 2.622574 2.305119 2.854744 3.437332 4.183646 6 7 8 9 10 6 C 0.000000 7 H 1.079659 0.000000 8 H 1.082721 1.805623 0.000000 9 C 1.338870 2.131231 2.136680 0.000000 10 H 2.117091 2.489325 3.100615 1.092685 0.000000 11 C 2.559586 3.006210 2.510481 2.942804 3.625566 12 H 2.622060 2.854003 2.305081 3.436772 4.182876 13 H 2.610348 2.820210 2.972846 2.808933 3.175039 14 C 3.239554 3.980095 3.027637 3.257360 4.040889 15 H 3.776995 4.561900 3.774962 3.402352 4.012252 16 H 3.788483 4.587758 3.277860 3.938206 4.851200 11 12 13 14 15 11 C 0.000000 12 H 1.081267 0.000000 13 H 1.082098 1.807589 0.000000 14 C 1.330306 2.127239 2.124872 0.000000 15 H 2.124870 3.099848 2.513811 1.082100 0.000000 16 H 2.127236 2.522731 3.099847 1.081265 1.807593 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1051568 3.2386698 2.1510844 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6087901911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832181450531E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=6.79D-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=1.22D-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 -0.008359072 0.002641460 0.003345850 2 1 -0.000365072 0.000331298 0.000101743 3 1 -0.001293310 0.000237915 0.000505692 4 6 -0.001367442 0.000237569 0.000287353 5 1 -0.000077942 -0.000088580 -0.000074537 6 6 -0.008363327 -0.002620325 0.003346715 7 1 -0.001293526 -0.000234610 0.000505848 8 1 -0.000365993 -0.000330400 0.000101934 9 6 -0.001365994 -0.000234318 0.000285673 10 1 -0.000077312 0.000088802 -0.000074934 11 6 0.010132700 0.000088102 -0.003699920 12 1 0.000721048 -0.000016841 -0.000274141 13 1 0.000609941 -0.000011760 -0.000191912 14 6 0.010133888 -0.000113535 -0.003699553 15 1 0.000609593 0.000010297 -0.000191554 16 1 0.000721820 0.000014924 -0.000274257 ------------------------------------------------------------------- Cartesian Forces: Max 0.010133888 RMS 0.002955777 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002370334 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.13387 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559783 1.487338 0.595105 2 1 0 -0.031632 1.084189 1.449657 3 1 0 -0.502767 2.563418 0.528081 4 6 0 -1.246086 0.734161 -0.272596 5 1 0 -1.809769 1.195613 -1.087368 6 6 0 -0.563251 -1.485949 0.595378 7 1 0 -0.508917 -2.562186 0.528654 8 1 0 -0.033878 -1.083860 1.449672 9 6 0 -1.247908 -0.731332 -0.272374 10 1 0 -1.812944 -1.191632 -1.086861 11 6 0 1.714589 -0.666919 -0.339639 12 1 0 2.078697 -1.264621 0.484448 13 1 0 1.375122 -1.258291 -1.179779 14 6 0 1.716434 0.662913 -0.338946 15 1 0 1.378682 1.256097 -1.178503 16 1 0 2.082143 1.258741 0.485786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082465 0.000000 3 H 1.079672 1.805377 0.000000 4 C 1.338354 2.136252 2.130677 0.000000 5 H 2.116196 3.100110 2.487734 1.092946 0.000000 6 C 2.973288 2.760076 4.050377 2.479623 3.402383 7 H 4.050388 3.791055 5.125607 3.471501 4.292411 8 H 2.760058 2.168050 3.791018 2.782240 3.845304 9 C 2.479623 2.782236 3.471504 1.465494 2.166338 10 H 3.402396 3.845303 4.292435 2.166341 2.387247 11 C 3.269149 3.052416 4.013064 3.276143 4.055764 12 H 3.814066 3.301822 4.617331 3.952522 4.862461 13 H 3.799019 3.792111 4.587888 3.415198 4.021656 14 C 2.594858 2.536199 3.047705 2.964119 3.643900 15 H 2.637575 2.987601 2.856811 2.825330 3.190327 16 H 2.654050 2.329712 2.895813 3.453612 4.198307 6 7 8 9 10 6 C 0.000000 7 H 1.079671 0.000000 8 H 1.082465 1.805377 0.000000 9 C 1.338355 2.130675 2.136256 0.000000 10 H 2.116195 2.487728 3.100111 1.092946 0.000000 11 C 2.594922 3.047942 2.536259 2.963961 3.643782 12 H 2.653523 2.895061 2.329658 3.453039 4.197524 13 H 2.638237 2.858056 2.988264 2.825129 3.190116 14 C 3.269179 4.013251 3.051879 3.276534 4.056503 15 H 3.799549 4.588758 3.791837 3.416127 4.023214 16 H 3.813587 4.616808 3.300667 3.952776 4.863049 11 12 13 14 15 11 C 0.000000 12 H 1.081176 0.000000 13 H 1.082033 1.806851 0.000000 14 C 1.329834 2.127111 2.124740 0.000000 15 H 2.124739 3.099911 2.514391 1.082034 0.000000 16 H 2.127108 2.523365 3.099910 1.081174 1.806854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0855784 3.1844603 2.1249658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2735787127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816468264109E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-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 -0.007328431 0.002147349 0.002886142 2 1 -0.000360359 0.000285981 0.000114831 3 1 -0.001122755 0.000182989 0.000427068 4 6 -0.001373523 0.000173392 0.000299767 5 1 -0.000074230 -0.000074464 -0.000062482 6 6 -0.007331827 -0.002128839 0.002886896 7 1 -0.001122875 -0.000180129 0.000427189 8 1 -0.000361141 -0.000285083 0.000115003 9 6 -0.001372285 -0.000170133 0.000298413 10 1 -0.000073704 0.000074664 -0.000062808 11 6 0.009016552 0.000056424 -0.003237605 12 1 0.000679537 -0.000012150 -0.000250810 13 1 0.000563808 -0.000008352 -0.000176947 14 6 0.009017538 -0.000079007 -0.003237146 15 1 0.000563544 0.000007013 -0.000176637 16 1 0.000680149 0.000010345 -0.000250875 ------------------------------------------------------------------- Cartesian Forces: Max 0.009017538 RMS 0.002606249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002438657 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39509 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574676 1.491504 0.600977 2 1 0 -0.040592 1.090847 1.452710 3 1 0 -0.529531 2.568424 0.538142 4 6 0 -1.249106 0.734461 -0.271978 5 1 0 -1.811679 1.193882 -1.088994 6 6 0 -0.578150 -1.490077 0.601251 7 1 0 -0.535685 -2.567123 0.538718 8 1 0 -0.042856 -1.090495 1.452729 9 6 0 -1.250926 -0.731625 -0.271758 10 1 0 -1.814842 -1.189896 -1.088495 11 6 0 1.733102 -0.666749 -0.346214 12 1 0 2.095437 -1.264887 0.478237 13 1 0 1.388886 -1.258551 -1.184045 14 6 0 1.734948 0.662697 -0.345520 15 1 0 1.392440 1.256324 -1.182762 16 1 0 2.098897 1.258962 0.479574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082229 0.000000 3 H 1.079696 1.805195 0.000000 4 C 1.337916 2.135899 2.130141 0.000000 5 H 2.115363 3.099617 2.486130 1.093193 0.000000 6 C 2.981583 2.770400 4.059283 2.482193 3.403257 7 H 4.059292 3.802794 5.135551 3.473710 4.292175 8 H 2.770385 2.181343 3.802763 2.785699 3.848048 9 C 2.482194 2.785696 3.473712 1.466088 2.165617 10 H 3.403267 3.848048 4.292195 2.165619 2.383779 11 C 3.298645 3.077541 4.045730 3.295825 4.071749 12 H 3.839564 3.325912 4.646322 3.968146 4.875173 13 H 3.821607 3.809928 4.614324 3.429718 4.033247 14 C 2.630046 2.563101 3.088773 2.985823 3.662441 15 H 2.665817 3.004442 2.894320 2.842470 3.206100 16 H 2.686411 2.356410 2.937133 3.471175 4.213935 6 7 8 9 10 6 C 0.000000 7 H 1.079695 0.000000 8 H 1.082229 1.805195 0.000000 9 C 1.337917 2.130139 2.135902 0.000000 10 H 2.115362 2.486126 3.099618 1.093193 0.000000 11 C 2.630103 3.089000 2.563159 2.985661 3.662317 12 H 2.685872 2.936372 2.356341 3.470591 4.213140 13 H 2.666480 2.895557 3.005114 2.842275 3.205888 14 C 3.298672 4.045911 3.077007 3.296213 4.072483 15 H 3.822126 4.615183 3.809652 3.430635 4.034791 16 H 3.839089 4.645800 3.324769 3.968407 4.875766 11 12 13 14 15 11 C 0.000000 12 H 1.081099 0.000000 13 H 1.081977 1.806222 0.000000 14 C 1.329447 2.126995 2.124635 0.000000 15 H 2.124634 3.099940 2.514878 1.081979 0.000000 16 H 2.126992 2.523852 3.099938 1.081098 1.806225 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0675598 3.1305471 2.0990547 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9404873791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000290 0.000000 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802634489062E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-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=1.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-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 -0.006380491 0.001707511 0.002471856 2 1 -0.000349903 0.000238983 0.000122155 3 1 -0.000956848 0.000136774 0.000355140 4 6 -0.001375788 0.000126983 0.000304151 5 1 -0.000069415 -0.000061192 -0.000053034 6 6 -0.006383099 -0.001691405 0.002472506 7 1 -0.000956893 -0.000134345 0.000355228 8 1 -0.000350548 -0.000238103 0.000122309 9 6 -0.001374745 -0.000123718 0.000303085 10 1 -0.000068983 0.000061369 -0.000053298 11 6 0.007986831 0.000034569 -0.002814061 12 1 0.000631943 -0.000008508 -0.000226697 13 1 0.000514031 -0.000005795 -0.000159672 14 6 0.007987651 -0.000054537 -0.002813540 15 1 0.000513837 0.000004584 -0.000159406 16 1 0.000632422 0.000006830 -0.000226721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007987651 RMS 0.002286270 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 = 0.000000292 at pt 67 Maximum DWI gradient std dev = 0.002494151 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.65630 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589433 1.495242 0.606717 2 1 0 -0.050487 1.097106 1.456295 3 1 0 -0.555368 2.572813 0.547647 4 6 0 -1.252557 0.734702 -0.271273 5 1 0 -1.813718 1.192278 -1.090600 6 6 0 -0.592913 -1.493778 0.606993 7 1 0 -0.561525 -2.571447 0.548225 8 1 0 -0.052769 -1.096729 1.456318 9 6 0 -1.254374 -0.731858 -0.271055 10 1 0 -1.816869 -1.188287 -1.090108 11 6 0 1.751801 -0.666613 -0.352722 12 1 0 2.113116 -1.265088 0.471850 13 1 0 1.403135 -1.258772 -1.188396 14 6 0 1.753650 0.662515 -0.352027 15 1 0 1.406684 1.256513 -1.187106 16 1 0 2.116589 1.259117 0.473186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082016 0.000000 3 H 1.079726 1.805065 0.000000 4 C 1.337543 2.135602 2.129638 0.000000 5 H 2.114603 3.099147 2.484587 1.093424 0.000000 6 C 2.989023 2.779968 4.067198 2.484473 3.403981 7 H 4.067206 3.813663 5.144264 3.475589 4.291779 8 H 2.779955 2.193836 3.813637 2.788943 3.850622 9 C 2.484473 2.788940 3.475591 1.466560 2.164906 10 H 3.403989 3.850622 4.291795 2.164908 2.380568 11 C 3.327991 3.103464 4.077693 3.316095 4.088138 12 H 3.865409 3.351160 4.675044 3.984864 4.888755 13 H 3.844133 3.828521 4.640111 3.444960 4.045412 14 C 2.665082 2.591102 3.128932 3.008157 3.681338 15 H 2.694304 3.022635 2.931154 2.860524 3.222488 16 H 2.719585 2.385156 2.978371 3.490039 4.230509 6 7 8 9 10 6 C 0.000000 7 H 1.079726 0.000000 8 H 1.082016 1.805065 0.000000 9 C 1.337543 2.129636 2.135604 0.000000 10 H 2.114602 2.484583 3.099148 1.093424 0.000000 11 C 2.665134 3.129150 2.591158 3.007992 3.681208 12 H 2.719036 2.977602 2.385075 3.489446 4.229704 13 H 2.694969 2.932381 3.023314 2.860333 3.222275 14 C 3.328014 4.077867 3.102934 3.316480 4.088867 15 H 3.844643 4.640959 3.828242 3.445866 4.046943 16 H 3.864937 4.674521 3.350026 3.985130 4.889352 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.081930 1.805694 0.000000 14 C 1.329129 2.126886 2.124551 0.000000 15 H 2.124551 3.099944 2.515288 1.081931 0.000000 16 H 2.126883 2.524208 3.099942 1.081035 1.805696 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511695 3.0769221 2.0733563 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6100113180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000237 0.000000 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790527527130E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-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 -0.005515817 0.001321272 0.002102035 2 1 -0.000334529 0.000192659 0.000124526 3 1 -0.000801263 0.000099157 0.000291364 4 6 -0.001371163 0.000093252 0.000300234 5 1 -0.000064567 -0.000048888 -0.000045161 6 6 -0.005517714 -0.001307352 0.002102585 7 1 -0.000801254 -0.000097130 0.000291428 8 1 -0.000335039 -0.000191812 0.000124658 9 6 -0.001370299 -0.000089995 0.000299416 10 1 -0.000064220 0.000049045 -0.000045369 11 6 0.007043230 0.000019629 -0.002429118 12 1 0.000581026 -0.000005760 -0.000202785 13 1 0.000463218 -0.000003889 -0.000141352 14 6 0.007043916 -0.000037211 -0.002428560 15 1 0.000463080 0.000002806 -0.000141122 16 1 0.000581396 0.000004217 -0.000202780 ------------------------------------------------------------------- Cartesian Forces: Max 0.007043916 RMS 0.001995769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002518764 at pt 71 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.91751 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604033 1.498517 0.612318 2 1 0 -0.061300 1.102802 1.460374 3 1 0 -0.580025 2.576569 0.556568 4 6 0 -1.256493 0.734894 -0.270485 5 1 0 -1.815908 1.190833 -1.092195 6 6 0 -0.607517 -1.497016 0.612596 7 1 0 -0.586183 -2.575140 0.557148 8 1 0 -0.063596 -1.102398 1.460401 9 6 0 -1.258308 -0.732040 -0.270269 10 1 0 -1.819049 -1.186836 -1.091709 11 6 0 1.770709 -0.666505 -0.359154 12 1 0 2.131690 -1.265235 0.465313 13 1 0 1.417800 -1.258964 -1.192780 14 6 0 1.772559 0.662360 -0.358457 15 1 0 1.421345 1.256671 -1.191482 16 1 0 2.135174 1.259214 0.466650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081826 0.000000 3 H 1.079760 1.804974 0.000000 4 C 1.337223 2.135349 2.129177 0.000000 5 H 2.113925 3.098711 2.483162 1.093633 0.000000 6 C 2.995535 2.788572 4.074063 2.486448 3.404563 7 H 4.074070 3.823425 5.151713 3.477156 4.291283 8 H 2.788561 2.205201 3.823403 2.791883 3.852954 9 C 2.486448 2.791881 3.477157 1.466935 2.164236 10 H 3.404570 3.852954 4.291296 2.164238 2.377671 11 C 3.357153 3.130077 4.108774 3.337025 4.104982 12 H 3.891544 3.377418 4.703316 4.002712 4.903227 13 H 3.866509 3.847714 4.665066 3.460917 4.058138 14 C 2.699954 2.620147 3.167983 3.031198 3.700642 15 H 2.722929 3.042080 2.967034 2.879463 3.239444 16 H 2.753496 2.415875 3.019241 3.510226 4.248026 6 7 8 9 10 6 C 0.000000 7 H 1.079760 0.000000 8 H 1.081826 1.804974 0.000000 9 C 1.337224 2.129176 2.135351 0.000000 10 H 2.113924 2.483158 3.098711 1.093633 0.000000 11 C 2.700001 3.168192 2.620202 3.031030 3.700506 12 H 2.752939 3.018464 2.415781 3.509625 4.247211 13 H 2.723593 2.968252 3.042765 2.879276 3.239230 14 C 3.357173 4.108942 3.129549 3.337407 4.105707 15 H 3.867010 4.665903 3.847433 3.461813 4.059659 16 H 3.891075 4.702792 3.376292 4.002982 4.903828 11 12 13 14 15 11 C 0.000000 12 H 1.080986 0.000000 13 H 1.081890 1.805257 0.000000 14 C 1.328866 2.126780 2.124484 0.000000 15 H 2.124484 3.099930 2.515638 1.081891 0.000000 16 H 2.126777 2.524452 3.099928 1.080984 1.805259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0364793 3.0235957 2.0478823 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2826755570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779989121058E-01 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004734173 0.000988228 0.001774914 2 1 -0.000314791 0.000149016 0.000122461 3 1 -0.000660133 0.000069462 0.000236525 4 6 -0.001356559 0.000068551 0.000288555 5 1 -0.000060460 -0.000037731 -0.000038094 6 6 -0.004735452 -0.000976277 0.001775374 7 1 -0.000660088 -0.000067799 0.000236568 8 1 -0.000315177 -0.000148214 0.000122574 9 6 -0.001355851 -0.000065326 0.000287938 10 1 -0.000060186 0.000037870 -0.000038255 11 6 0.006183925 0.000009570 -0.002081994 12 1 0.000528917 -0.000003737 -0.000179766 13 1 0.000413212 -0.000002467 -0.000122917 14 6 0.006184500 -0.000024986 -0.002081422 15 1 0.000413118 0.000001507 -0.000122721 16 1 0.000529198 0.000002332 -0.000179740 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184500 RMS 0.001734177 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 = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002506502 at pt 71 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 4.17872 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618443 1.501293 0.617772 2 1 0 -0.072970 1.107786 1.464885 3 1 0 -0.603307 2.579686 0.564909 4 6 0 -1.260967 0.735047 -0.269620 5 1 0 -1.818300 1.189573 -1.093769 6 6 0 -0.621931 -1.499756 0.618051 7 1 0 -0.609465 -2.578198 0.565491 8 1 0 -0.075279 -1.107353 1.464917 9 6 0 -1.262780 -0.732182 -0.269407 10 1 0 -1.821432 -1.185572 -1.093289 11 6 0 1.789836 -0.666419 -0.365494 12 1 0 2.151117 -1.265335 0.458655 13 1 0 1.432818 -1.259132 -1.197145 14 6 0 1.791688 0.662226 -0.364796 15 1 0 1.436359 1.256804 -1.195840 16 1 0 2.154611 1.259263 0.459992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081661 0.000000 3 H 1.079793 1.804911 0.000000 4 C 1.336950 2.135130 2.128767 0.000000 5 H 2.113338 3.098319 2.481901 1.093817 0.000000 6 C 3.001052 2.796027 4.079831 2.488106 3.405014 7 H 4.079836 3.831868 5.157887 3.478427 4.290749 8 H 2.796018 2.215140 3.831851 2.794442 3.854979 9 C 2.488106 2.794441 3.478427 1.467230 2.163636 10 H 3.405019 3.854979 4.290759 2.163637 2.375148 11 C 3.386089 3.157236 4.138838 3.358675 4.122346 12 H 3.917910 3.404522 4.730997 4.021720 4.918625 13 H 3.888643 3.867312 4.689046 3.477575 4.071438 14 C 2.734631 2.650133 3.205776 3.055006 3.720417 15 H 2.751577 3.062636 3.001748 2.899256 3.256953 16 H 2.788065 2.448443 3.059516 3.531758 4.266504 6 7 8 9 10 6 C 0.000000 7 H 1.079793 0.000000 8 H 1.081661 1.804911 0.000000 9 C 1.336951 2.128766 2.135132 0.000000 10 H 2.113338 2.481898 3.098319 1.093817 0.000000 11 C 2.734672 3.205975 2.650185 3.054836 3.720277 12 H 2.787500 3.058732 2.448339 3.531150 4.265681 13 H 2.752240 3.002956 3.063326 2.899072 3.256737 14 C 3.386105 4.138999 3.156710 3.359054 4.123068 15 H 3.889136 4.689874 3.867029 3.478462 4.072950 16 H 3.917443 4.730471 3.403403 4.021995 4.919230 11 12 13 14 15 11 C 0.000000 12 H 1.080947 0.000000 13 H 1.081856 1.804900 0.000000 14 C 1.328647 2.126677 2.124431 0.000000 15 H 2.124431 3.099906 2.515938 1.081857 0.000000 16 H 2.126674 2.524601 3.099904 1.080945 1.804902 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235544 2.9706033 2.0226504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9590472675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770860190760E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004034633 0.000708013 0.001488075 2 1 -0.000291269 0.000109721 0.000116455 3 1 -0.000536074 0.000046672 0.000190697 4 6 -0.001329472 0.000050275 0.000270450 5 1 -0.000057562 -0.000027917 -0.000031344 6 6 -0.004035392 -0.000697823 0.001488452 7 1 -0.000536006 -0.000045324 0.000190727 8 1 -0.000291544 -0.000108975 0.000116545 9 6 -0.001328897 -0.000047113 0.000269997 10 1 -0.000057352 0.000028044 -0.000031464 11 6 0.005406228 0.000002929 -0.001771508 12 1 0.000477293 -0.000002278 -0.000158140 13 1 0.000365263 -0.000001396 -0.000105035 14 6 0.005406710 -0.000016389 -0.001770939 15 1 0.000365203 0.000000552 -0.000104868 16 1 0.000477504 0.000001009 -0.000158100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406710 RMS 0.001500534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002462225 at pt 71 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 4.43992 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632630 1.503548 0.623064 2 1 0 -0.085391 1.111937 1.469739 3 1 0 -0.625093 2.582172 0.572704 4 6 0 -1.266017 0.735168 -0.268689 5 1 0 -1.820973 1.188526 -1.095290 6 6 0 -0.636119 -1.501975 0.623344 7 1 0 -0.631250 -2.580628 0.573288 8 1 0 -0.087710 -1.111472 1.469774 9 6 0 -1.267828 -0.732292 -0.268477 10 1 0 -1.824096 -1.184519 -1.094815 11 6 0 1.809184 -0.666352 -0.371725 12 1 0 2.171358 -1.265398 0.451899 13 1 0 1.448122 -1.259279 -1.201438 14 6 0 1.811037 0.662111 -0.371025 15 1 0 1.451661 1.256916 -1.200126 16 1 0 2.174861 1.259272 0.453239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081521 0.000000 3 H 1.079825 1.804865 0.000000 4 C 1.336717 2.134940 2.128414 0.000000 5 H 2.112851 3.097981 2.480843 1.093973 0.000000 6 C 3.005526 2.802182 4.084476 2.489439 3.405345 7 H 4.084480 3.838831 5.162803 3.479419 4.290234 8 H 2.802175 2.223410 3.838817 2.796559 3.856649 9 C 2.489439 2.796558 3.479420 1.467462 2.163130 10 H 3.405350 3.856649 4.290243 2.163130 2.373046 11 C 3.414752 3.184763 4.167800 3.381086 4.140309 12 H 3.944453 3.432293 4.757996 4.041913 4.935001 13 H 3.910441 3.887096 4.711958 3.494909 4.085339 14 C 2.769068 2.680894 3.242220 3.079622 3.740744 15 H 2.780129 3.084108 3.035150 2.919858 3.275026 16 H 2.823210 2.482683 3.099044 3.554646 4.285981 6 7 8 9 10 6 C 0.000000 7 H 1.079824 0.000000 8 H 1.081521 1.804866 0.000000 9 C 1.336718 2.128414 2.134941 0.000000 10 H 2.112851 2.480840 3.097981 1.093973 0.000000 11 C 2.769104 3.242410 2.680944 3.079450 3.740599 12 H 2.822639 3.098254 2.482569 3.554032 4.285151 13 H 2.780790 3.036347 3.084801 2.919677 3.274808 14 C 3.414764 4.167955 3.184239 3.381462 4.141027 15 H 3.910927 4.712776 3.886809 3.495789 4.086842 16 H 3.943987 4.757468 3.431180 4.042191 4.935610 11 12 13 14 15 11 C 0.000000 12 H 1.080918 0.000000 13 H 1.081828 1.804614 0.000000 14 C 1.328464 2.126576 2.124390 0.000000 15 H 2.124389 3.099874 2.516198 1.081829 0.000000 16 H 2.126573 2.524673 3.099872 1.080917 1.804616 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0124393 2.9180064 1.9976804 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6397051749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000053 0.000000 -0.000002 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762985117367E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003415348 0.000479798 0.001238479 2 1 -0.000264739 0.000076036 0.000107145 3 1 -0.000430231 0.000029635 0.000153311 4 6 -0.001288543 0.000036633 0.000247987 5 1 -0.000056009 -0.000019610 -0.000024709 6 6 -0.003415686 -0.000471166 0.001238781 7 1 -0.000430152 -0.000028555 0.000153333 8 1 -0.000264920 -0.000075355 0.000107215 9 6 -0.001288086 -0.000033569 0.000247668 10 1 -0.000055851 0.000019730 -0.000024798 11 6 0.004706868 -0.000001359 -0.001496181 12 1 0.000427483 -0.000001232 -0.000138261 13 1 0.000320167 -0.000000569 -0.000088135 14 6 0.004707274 -0.000010346 -0.001495631 15 1 0.000320132 -0.000000167 -0.000087992 16 1 0.000427640 0.000000095 -0.000138212 ------------------------------------------------------------------- Cartesian Forces: Max 0.004707274 RMS 0.001293507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002399362 at pt 71 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 4.70112 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646557 1.505275 0.628177 2 1 0 -0.098406 1.115181 1.474814 3 1 0 -0.645345 2.584051 0.580004 4 6 0 -1.271672 0.735265 -0.267701 5 1 0 -1.824031 1.187704 -1.096706 6 6 0 -0.650047 -1.503667 0.628459 7 1 0 -0.651499 -2.582456 0.580589 8 1 0 -0.100733 -1.114682 1.474852 9 6 0 -1.273480 -0.732376 -0.267490 10 1 0 -1.827148 -1.183691 -1.096235 11 6 0 1.828746 -0.666299 -0.377825 12 1 0 2.192378 -1.265431 0.445069 13 1 0 1.463637 -1.259410 -1.205603 14 6 0 1.830600 0.662009 -0.377122 15 1 0 1.467175 1.257012 -1.204284 16 1 0 2.195889 1.259250 0.446411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081405 0.000000 3 H 1.079852 1.804829 0.000000 4 C 1.336519 2.134771 2.128121 0.000000 5 H 2.112468 3.097702 2.480009 1.094098 0.000000 6 C 3.008944 2.806954 4.088008 2.490449 3.405570 7 H 4.088011 3.844226 5.166512 3.480156 4.289785 8 H 2.806948 2.229864 3.844214 2.798195 3.857933 9 C 2.490448 2.798194 3.480156 1.467642 2.162732 10 H 3.405573 3.857934 4.289792 2.162733 2.371397 11 C 3.443095 3.212454 4.195634 3.404277 4.158954 12 H 3.971132 3.460546 4.784286 4.063307 4.952422 13 H 3.931813 3.906827 4.733751 3.512877 4.099877 14 C 2.803218 2.712213 3.277292 3.105065 3.761713 15 H 2.808453 3.106240 3.067157 2.941205 3.293692 16 H 2.858857 2.518364 3.137762 3.578895 4.306516 6 7 8 9 10 6 C 0.000000 7 H 1.079852 0.000000 8 H 1.081405 1.804830 0.000000 9 C 1.336519 2.128121 2.134772 0.000000 10 H 2.112468 2.480007 3.097702 1.094098 0.000000 11 C 2.803249 3.277473 2.712259 3.104891 3.761564 12 H 2.858281 3.136966 2.518241 3.578277 4.305681 13 H 2.809111 3.068344 3.106935 2.941026 3.293473 14 C 3.443103 4.195782 3.211929 3.404651 4.159670 15 H 3.932292 4.734561 3.906538 3.513750 4.101374 16 H 3.970667 4.783757 3.459438 4.063588 4.953033 11 12 13 14 15 11 C 0.000000 12 H 1.080899 0.000000 13 H 1.081805 1.804388 0.000000 14 C 1.328310 2.126478 2.124358 0.000000 15 H 2.124357 3.099839 2.516425 1.081805 0.000000 16 H 2.126476 2.524684 3.099837 1.080897 1.804390 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0031410 2.8658898 1.9729889 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3251728602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756215482976E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002873278 0.000301704 0.001022604 2 1 -0.000236205 0.000048729 0.000095389 3 1 -0.000342389 0.000017265 0.000123263 4 6 -0.001233862 0.000026380 0.000223648 5 1 -0.000055642 -0.000012901 -0.000018228 6 6 -0.002873298 -0.000294437 0.001022842 7 1 -0.000342308 -0.000016404 0.000123281 8 1 -0.000236305 -0.000048120 0.000095438 9 6 -0.001233502 -0.000023448 0.000223433 10 1 -0.000055532 0.000013019 -0.000018288 11 6 0.004082080 -0.000004073 -0.001254219 12 1 0.000380502 -0.000000473 -0.000120371 13 1 0.000278360 0.000000099 -0.000072452 14 6 0.004082418 -0.000006065 -0.001253694 15 1 0.000278343 -0.000000736 -0.000072329 16 1 0.000380618 -0.000000539 -0.000120318 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082418 RMS 0.001111417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002333565 at pt 71 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 4.96232 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660192 1.506492 0.633087 2 1 0 -0.111818 1.117504 1.479970 3 1 0 -0.664100 2.585370 0.586861 4 6 0 -1.277942 0.735342 -0.266660 5 1 0 -1.827596 1.187110 -1.097951 6 6 0 -0.663682 -1.504849 0.633369 7 1 0 -0.670251 -2.583728 0.587447 8 1 0 -0.114150 -1.116971 1.480010 9 6 0 -1.279749 -0.732438 -0.266450 10 1 0 -1.830708 -1.183089 -1.097483 11 6 0 1.848507 -0.666259 -0.383769 12 1 0 2.214158 -1.265442 0.438177 13 1 0 1.479278 -1.259527 -1.209580 14 6 0 1.850363 0.661920 -0.383064 15 1 0 1.482814 1.257094 -1.208253 16 1 0 2.217676 1.259203 0.439523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081312 0.000000 3 H 1.079875 1.804796 0.000000 4 C 1.336350 2.134621 2.127887 0.000000 5 H 2.112186 3.097485 2.479405 1.094193 0.000000 6 C 3.011343 2.810343 4.090484 2.491150 3.405702 7 H 4.090487 3.848060 5.169102 3.480663 4.289432 8 H 2.810338 2.234477 3.848051 2.799345 3.858830 9 C 2.491149 2.799345 3.480663 1.467781 2.162451 10 H 3.405705 3.858831 4.289437 2.162451 2.370200 11 C 3.471082 3.240094 4.222370 3.428248 4.178369 12 H 3.997937 3.489117 4.809910 4.085914 4.970964 13 H 3.952672 3.926263 4.754420 3.531410 4.115083 14 C 2.837032 2.743831 3.311033 3.131330 3.783421 15 H 2.836407 3.128719 3.097740 2.963206 3.312987 16 H 2.894951 2.555220 3.175699 3.604506 4.328192 6 7 8 9 10 6 C 0.000000 7 H 1.079875 0.000000 8 H 1.081312 1.804797 0.000000 9 C 1.336350 2.127887 2.134622 0.000000 10 H 2.112186 2.479403 3.097485 1.094193 0.000000 11 C 2.837058 3.311207 2.743873 3.131154 3.783269 12 H 2.894370 3.174898 2.555089 3.603884 4.327352 13 H 2.837061 3.098917 3.129413 2.963029 3.312765 14 C 3.471087 4.222513 3.239569 3.428619 4.179083 15 H 3.953144 4.755222 3.925969 3.532277 4.116575 16 H 3.997472 4.809378 3.488012 4.086197 4.971578 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804214 0.000000 14 C 1.328180 2.126384 2.124333 0.000000 15 H 2.124333 3.099804 2.516624 1.081786 0.000000 16 H 2.126382 2.524648 3.099802 1.080886 1.804215 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9956144 2.8143548 1.9485830 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0158348121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750413057511E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-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=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.79D-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 -0.002404015 0.000170292 0.000836678 2 1 -0.000206817 0.000028008 0.000082193 3 1 -0.000271213 0.000008627 0.000099149 4 6 -0.001166978 0.000018642 0.000199865 5 1 -0.000056102 -0.000007783 -0.000012084 6 6 -0.002403811 -0.000164208 0.000836859 7 1 -0.000271134 -0.000007944 0.000099166 8 1 -0.000206855 -0.000027472 0.000082224 9 6 -0.001166710 -0.000015871 0.000199735 10 1 -0.000056030 0.000007902 -0.000012121 11 6 0.003527563 -0.000005794 -0.001043481 12 1 0.000337071 0.000000114 -0.000104621 13 1 0.000240015 0.000000679 -0.000058053 14 6 0.003527853 -0.000002955 -0.001042994 15 1 0.000240009 -0.000001227 -0.000057948 16 1 0.000337154 -0.000001010 -0.000104567 ------------------------------------------------------------------- Cartesian Forces: Max 0.003527853 RMS 0.000952288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002278421 at pt 71 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 5.22352 # 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 -0.673509 1.507247 0.637762 2 1 0 -0.125406 1.118967 1.485052 3 1 0 -0.681465 2.586196 0.593311 4 6 0 -1.284826 0.735404 -0.265565 5 1 0 -1.831800 1.186727 -1.098949 6 6 0 -0.676997 -1.505570 0.638045 7 1 0 -0.687612 -2.584509 0.593899 8 1 0 -0.127738 -1.118398 1.485094 9 6 0 -1.286632 -0.732484 -0.265355 10 1 0 -1.834908 -1.182698 -1.098483 11 6 0 1.868450 -0.666228 -0.389531 12 1 0 2.236700 -1.265437 0.431229 13 1 0 1.494936 -1.259631 -1.213298 14 6 0 1.870307 0.661840 -0.388823 15 1 0 1.498472 1.257163 -1.211964 16 1 0 2.240224 1.259139 0.432579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336207 2.134487 2.127708 0.000000 5 H 2.111999 3.097327 2.479018 1.094259 0.000000 6 C 3.012819 2.812449 4.092013 2.491573 3.405758 7 H 4.092015 3.850450 5.170709 3.480972 4.289187 8 H 2.812445 2.237366 3.850443 2.800043 3.859366 9 C 2.491572 2.800043 3.480972 1.467889 2.162281 10 H 3.405760 3.859367 4.289191 2.162281 2.369427 11 C 3.498697 3.267483 4.248095 3.452983 4.198639 12 H 4.024891 3.517879 4.834981 4.109749 4.990717 13 H 3.972933 3.945165 4.773987 3.550415 4.130971 14 C 2.870469 2.775472 3.343543 3.158397 3.805967 15 H 2.863831 3.151186 3.126895 2.985742 3.332934 16 H 2.931466 2.592981 3.212971 3.631485 4.351115 6 7 8 9 10 6 C 0.000000 7 H 1.079894 0.000000 8 H 1.081239 1.804763 0.000000 9 C 1.336208 2.127708 2.134487 0.000000 10 H 2.111999 2.479016 3.097327 1.094259 0.000000 11 C 2.870489 3.343709 2.775508 3.158220 3.805814 12 H 2.930882 3.212167 2.592840 3.630859 4.350272 13 H 2.864481 3.128063 3.151878 2.985566 3.332712 14 C 3.498697 4.248232 3.266956 3.453353 4.199352 15 H 3.973398 4.774782 3.944866 3.551277 4.132459 16 H 4.024426 4.834447 3.516776 4.110034 4.991334 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804083 0.000000 14 C 1.328070 2.126294 2.124315 0.000000 15 H 2.124315 3.099770 2.516797 1.081772 0.000000 16 H 2.126292 2.524579 3.099769 1.080882 1.804084 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897543 2.7635091 1.9244549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7118673649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000125 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745451780531E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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=4.79D-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=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002001814 0.000080302 0.000676994 2 1 -0.000177734 0.000013512 0.000068574 3 1 -0.000214612 0.000002960 0.000079557 4 6 -0.001090627 0.000012802 0.000178520 5 1 -0.000056937 -0.000004142 -0.000006509 6 6 -0.002001469 -0.000075234 0.000677129 7 1 -0.000214540 -0.000002419 0.000079573 8 1 -0.000177727 -0.000013050 0.000068590 9 6 -0.001090439 -0.000010213 0.000178460 10 1 -0.000056898 0.000004262 -0.000006527 11 6 0.003038493 -0.000006943 -0.000861511 12 1 0.000297625 0.000000629 -0.000091091 13 1 0.000205126 0.000001238 -0.000044874 14 6 0.003038739 -0.000000582 -0.000861063 15 1 0.000205128 -0.000001705 -0.000044785 16 1 0.000297685 -0.000001419 -0.000091038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038739 RMS 0.000813953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002246434 at pt 71 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 5.48472 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686487 1.507615 0.642166 2 1 0 -0.138938 1.119694 1.489908 3 1 0 -0.697588 2.586616 0.599357 4 6 0 -1.292315 0.735454 -0.264403 5 1 0 -1.836772 1.186526 -1.099623 6 6 0 -0.689972 -1.505906 0.642450 7 1 0 -0.703729 -2.584888 0.599946 8 1 0 -0.141269 -1.119090 1.489951 9 6 0 -1.294120 -0.732516 -0.264193 10 1 0 -1.839879 -1.182486 -1.099158 11 6 0 1.888557 -0.666206 -0.395085 12 1 0 2.260039 -1.265422 0.424214 13 1 0 1.510483 -1.259724 -1.216673 14 6 0 1.890415 0.661768 -0.394374 15 1 0 1.514018 1.257221 -1.215332 16 1 0 2.263568 1.259062 0.425568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804724 0.000000 4 C 1.336086 2.134368 2.127577 0.000000 5 H 2.111891 3.097222 2.478816 1.094300 0.000000 6 C 3.013523 2.813467 4.092756 2.491765 3.405754 7 H 4.092758 3.851617 5.171508 3.481122 4.289043 8 H 2.813465 2.238786 3.851611 2.800357 3.859598 9 C 2.491765 2.800357 3.481122 1.467971 2.162207 10 H 3.405755 3.859598 4.289046 2.162207 2.369014 11 C 3.525938 3.294446 4.272928 3.478459 4.219842 12 H 4.052068 3.546770 4.859674 4.134842 5.011786 13 H 3.992509 3.963307 4.792481 3.569767 4.147524 14 C 2.903498 2.806865 3.374952 3.186236 3.829449 15 H 2.890540 3.173248 3.154614 3.008657 3.353533 16 H 2.968420 2.631402 3.249776 3.659854 4.375415 6 7 8 9 10 6 C 0.000000 7 H 1.079907 0.000000 8 H 1.081184 1.804726 0.000000 9 C 1.336087 2.127576 2.134368 0.000000 10 H 2.111891 2.478815 3.097222 1.094300 0.000000 11 C 2.903513 3.375111 2.806894 3.186057 3.829294 12 H 2.967832 3.248968 2.631252 3.659226 4.374571 13 H 2.891184 3.155773 3.173937 3.008482 3.353311 14 C 3.525934 4.273059 3.293915 3.478827 4.220555 15 H 3.992968 4.793271 3.963002 3.570624 4.149011 16 H 4.051602 4.859137 3.545667 4.135129 5.012407 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803990 0.000000 14 C 1.327975 2.126210 2.124301 0.000000 15 H 2.124301 3.099740 2.516948 1.081763 0.000000 16 H 2.126208 2.524487 3.099738 1.080883 1.803991 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9854002 2.7134582 1.9005814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4132196783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000174 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741218604343E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.53D-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=4.81D-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=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001659916 0.000024771 0.000540242 2 1 -0.000149954 0.000004403 0.000055392 3 1 -0.000170151 -0.000000375 0.000063309 4 6 -0.001008229 0.000008363 0.000160565 5 1 -0.000057733 -0.000001767 -0.000001678 6 6 -0.001659504 -0.000020568 0.000540342 7 1 -0.000170088 0.000000806 0.000063325 8 1 -0.000149917 -0.000004013 0.000055395 9 6 -0.001008111 -0.000005970 0.000160562 10 1 -0.000057720 0.000001890 -0.000001682 11 6 0.002609635 -0.000007849 -0.000705593 12 1 0.000262319 0.000001169 -0.000079819 13 1 0.000173579 0.000001850 -0.000032741 14 6 0.002609846 0.000001397 -0.000705185 15 1 0.000173584 -0.000002245 -0.000032665 16 1 0.000262360 -0.000001863 -0.000079769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609846 RMS 0.000694200 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002259264 at pt 71 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 5.74592 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699110 1.507692 0.646253 2 1 0 -0.152191 1.119863 1.494392 3 1 0 -0.712630 2.586735 0.604966 4 6 0 -1.300394 0.735496 -0.263155 5 1 0 -1.842638 1.186464 -1.099899 6 6 0 -0.702592 -1.505951 0.646538 7 1 0 -0.718767 -2.584969 0.605556 8 1 0 -0.154517 -1.119224 1.494434 9 6 0 -1.302198 -0.732538 -0.262945 10 1 0 -1.845744 -1.182411 -1.099433 11 6 0 1.908809 -0.666191 -0.400404 12 1 0 2.284249 -1.265402 0.417102 13 1 0 1.525752 -1.259806 -1.219605 14 6 0 1.910669 0.661702 -0.399690 15 1 0 1.529288 1.257268 -1.218256 16 1 0 2.287782 1.258977 0.418461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335984 2.134263 2.127484 0.000000 5 H 2.111846 3.097158 2.478758 1.094322 0.000000 6 C 3.013645 2.813662 4.092909 2.491785 3.405707 7 H 4.092910 3.851858 5.171707 3.481154 4.288982 8 H 2.813660 2.239088 3.851854 2.800382 3.859600 9 C 2.491784 2.800382 3.481154 1.468035 2.162206 10 H 3.405708 3.859601 4.288984 2.162206 2.368877 11 C 3.552816 3.320837 4.297003 3.504646 4.242048 12 H 4.079582 3.575790 4.884213 4.161250 5.034295 13 H 4.011294 3.980464 4.809916 3.589307 4.164687 14 C 2.936093 2.837754 3.405405 3.214811 3.853956 15 H 2.916311 3.194481 3.180852 3.031760 3.374746 16 H 3.005873 2.670290 3.286366 3.689667 4.401255 6 7 8 9 10 6 C 0.000000 7 H 1.079917 0.000000 8 H 1.081143 1.804685 0.000000 9 C 1.335984 2.127483 2.134263 0.000000 10 H 2.111845 2.478757 3.097158 1.094322 0.000000 11 C 2.936103 3.405557 2.837774 3.214632 3.853802 12 H 3.005282 3.285556 2.670129 3.689038 4.400410 13 H 2.916949 3.182002 3.195164 3.031585 3.374525 14 C 3.552808 4.297130 3.320301 3.505013 4.242763 15 H 4.011749 4.810700 3.980151 3.590162 4.166173 16 H 4.079115 4.883673 3.574687 4.161538 5.034920 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126133 2.124291 0.000000 15 H 2.124291 3.099714 2.517077 1.081758 0.000000 16 H 2.126131 2.524382 3.099712 1.080890 1.803929 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823558 2.6642996 1.8769287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1196729499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000217 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737613283189E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-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 -0.001371043 -0.000004414 0.000423651 2 1 -0.000124228 -0.000000490 0.000043247 3 1 -0.000135402 -0.000001967 0.000049600 4 6 -0.000923344 0.000004976 0.000145990 5 1 -0.000058186 -0.000000389 0.000002318 6 6 -0.001370607 0.000007884 0.000423717 7 1 -0.000135351 0.000002311 0.000049617 8 1 -0.000124171 0.000000816 0.000043240 9 6 -0.000923296 -0.000002784 0.000146036 10 1 -0.000058195 0.000000514 0.000002328 11 6 0.002235477 -0.000008782 -0.000572879 12 1 0.000231091 0.000001846 -0.000070844 13 1 0.000145233 0.000002605 -0.000021387 14 6 0.002235662 0.000003265 -0.000572512 15 1 0.000145241 -0.000002936 -0.000021323 16 1 0.000231119 -0.000002453 -0.000070799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235662 RMS 0.000590897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002389499 at pt 72 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 6.00712 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711362 1.507581 0.649976 2 1 0 -0.164952 1.119669 1.498367 3 1 0 -0.726748 2.586658 0.610076 4 6 0 -1.309048 0.735530 -0.261798 5 1 0 -1.849514 1.186494 -1.099705 6 6 0 -0.714840 -1.505808 0.650261 7 1 0 -0.732880 -2.584856 0.610669 8 1 0 -0.167271 -1.118997 1.498407 9 6 0 -1.310851 -0.732552 -0.261587 10 1 0 -1.852623 -1.182427 -1.099238 11 6 0 1.929187 -0.666181 -0.405458 12 1 0 2.309452 -1.265379 0.409839 13 1 0 1.540537 -1.259876 -1.221962 14 6 0 1.931049 0.661642 -0.404740 15 1 0 1.544074 1.257306 -1.220607 16 1 0 2.312990 1.258888 0.411203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081114 0.000000 3 H 1.079924 1.804642 0.000000 4 C 1.335897 2.134173 2.127419 0.000000 5 H 2.111841 3.097127 2.478793 1.094332 0.000000 6 C 3.013391 2.813324 4.092681 2.491692 3.405636 7 H 4.092682 3.851501 5.171518 3.481110 4.288978 8 H 2.813322 2.238667 3.851497 2.800223 3.859459 9 C 2.491692 2.800223 3.481110 1.468084 2.162253 10 H 3.405637 3.859459 4.288980 2.162253 2.368923 11 C 3.579341 3.346525 4.320447 3.531515 4.265322 12 H 4.107590 3.605000 4.908849 4.189066 5.058400 13 H 4.029146 3.996388 4.826259 3.608836 4.182358 14 C 2.968227 2.867895 3.435029 3.244089 3.879575 15 H 2.940869 3.214426 3.205497 3.054811 3.396480 16 H 3.043939 2.709521 3.323031 3.721020 4.428829 6 7 8 9 10 6 C 0.000000 7 H 1.079924 0.000000 8 H 1.081114 1.804643 0.000000 9 C 1.335897 2.127418 2.134173 0.000000 10 H 2.111840 2.478792 3.097127 1.094332 0.000000 11 C 2.968231 3.435175 2.867905 3.243910 3.879423 12 H 3.043345 3.322219 2.709348 3.720392 4.427986 13 H 2.941501 3.206639 3.215100 3.054637 3.396261 14 C 3.579329 4.320570 3.345981 3.531881 4.266039 15 H 4.029595 4.827038 3.996068 3.609689 4.183847 16 H 4.107122 4.908307 3.603893 4.189357 5.059030 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327825 2.126062 2.124284 0.000000 15 H 2.124284 3.099693 2.517185 1.081759 0.000000 16 H 2.126060 2.524270 3.099692 1.080901 1.803896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804217 2.6161222 1.8534630 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8309750290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734547405640E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-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 -0.001127947 -0.000015613 0.000324950 2 1 -0.000101017 -0.000002462 0.000032444 3 1 -0.000108195 -0.000002377 0.000037983 4 6 -0.000839220 0.000002397 0.000134068 5 1 -0.000058132 0.000000283 0.000005502 6 6 -0.001127526 0.000018465 0.000324992 7 1 -0.000108154 0.000002654 0.000038000 8 1 -0.000100947 0.000002727 0.000032425 9 6 -0.000839229 -0.000000405 0.000134152 10 1 -0.000058160 -0.000000156 0.000005524 11 6 0.001910521 -0.000010015 -0.000460527 12 1 0.000203681 0.000002803 -0.000064267 13 1 0.000119968 0.000003632 -0.000010439 14 6 0.001910684 0.000005309 -0.000460198 15 1 0.000119975 -0.000003908 -0.000010384 16 1 0.000203698 -0.000003334 -0.000064226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910684 RMS 0.000502093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002818824 at pt 72 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 6.26832 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723220 1.507374 0.653281 2 1 0 -0.177018 1.119297 1.501703 3 1 0 -0.740067 2.586481 0.614615 4 6 0 -1.318266 0.735560 -0.260308 5 1 0 -1.857513 1.186573 -1.098977 6 6 0 -0.726693 -1.505572 0.653566 7 1 0 -0.746195 -2.584645 0.615211 8 1 0 -0.179327 -1.118592 1.501740 9 6 0 -1.320070 -0.732560 -0.260096 10 1 0 -1.860627 -1.182488 -1.098505 11 6 0 1.949669 -0.666176 -0.410213 12 1 0 2.335827 -1.265358 0.402342 13 1 0 1.554572 -1.259935 -1.223581 14 6 0 1.951532 0.661587 -0.409492 15 1 0 1.558111 1.257334 -1.222218 16 1 0 2.339368 1.258798 0.403713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804600 0.000000 4 C 1.335822 2.134100 2.127372 0.000000 5 H 2.111858 3.097116 2.478877 1.094334 0.000000 6 C 3.012948 2.812723 4.092260 2.491545 3.405555 7 H 4.092261 3.850846 5.171130 3.481028 4.289004 8 H 2.812722 2.237890 3.850843 2.799978 3.859252 9 C 2.491544 2.799978 3.481028 1.468121 2.162322 10 H 3.405555 3.859253 4.289005 2.162322 2.369063 11 C 3.605506 3.371370 4.343355 3.559035 4.289722 12 H 4.136276 3.634496 4.933847 4.218432 5.084292 13 H 4.045855 4.010775 4.841410 3.628097 4.200387 14 C 2.999856 2.897049 3.463917 3.274035 3.906383 15 H 2.963863 3.232564 3.228345 3.077509 3.418579 16 H 3.082778 2.749044 3.360081 3.754063 4.458375 6 7 8 9 10 6 C 0.000000 7 H 1.079931 0.000000 8 H 1.081093 1.804601 0.000000 9 C 1.335822 2.127372 2.134100 0.000000 10 H 2.111858 2.478876 3.097116 1.094334 0.000000 11 C 2.999854 3.464058 2.897045 3.273856 3.906236 12 H 3.082181 3.359269 2.748857 3.753435 4.457536 13 H 2.964487 3.229480 3.233227 3.077335 3.418366 14 C 3.605489 4.343474 3.370817 3.559402 4.290444 15 H 4.046299 4.842187 4.010445 3.628950 4.201881 16 H 4.135807 4.933304 3.633384 4.218725 5.084928 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081766 1.803888 0.000000 14 C 1.327765 2.125999 2.124279 0.000000 15 H 2.124279 3.099679 2.517272 1.081767 0.000000 16 H 2.125998 2.524159 3.099678 1.080916 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794327 2.5690104 1.8301626 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5470233298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731943068342E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-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 -0.000923896 -0.000016395 0.000242170 2 1 -0.000080537 -0.000002708 0.000023037 3 1 -0.000086733 -0.000002115 0.000028241 4 6 -0.000758467 0.000000491 0.000123809 5 1 -0.000057517 0.000000512 0.000007984 6 6 -0.000923502 0.000018728 0.000242186 7 1 -0.000086704 0.000002337 0.000028261 8 1 -0.000080457 0.000002920 0.000023007 9 6 -0.000758536 0.000001310 0.000123932 10 1 -0.000057564 -0.000000386 0.000008018 11 6 0.001629485 -0.000011887 -0.000365822 12 1 0.000179663 0.000004252 -0.000060318 13 1 0.000097732 0.000005127 0.000000629 14 6 0.001629632 0.000007883 -0.000365527 15 1 0.000097733 -0.000005356 0.000000674 16 1 0.000179669 -0.000004714 -0.000060282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629632 RMS 0.000426046 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 = 0.000000139 at pt 45 Maximum DWI gradient std dev = 0.003953846 at pt 13 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 6.52951 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734647 1.507145 0.656114 2 1 0 -0.188189 1.118885 1.504271 3 1 0 -0.752670 2.586276 0.618518 4 6 0 -1.328043 0.735586 -0.258669 5 1 0 -1.866744 1.186667 -1.097653 6 6 0 -0.738115 -1.505313 0.656399 7 1 0 -0.758794 -2.584408 0.619116 8 1 0 -0.190485 -1.118151 1.504302 9 6 0 -1.329848 -0.732563 -0.258455 10 1 0 -1.869867 -1.182562 -1.097174 11 6 0 1.970222 -0.666176 -0.414628 12 1 0 2.363608 -1.265341 0.394491 13 1 0 1.567520 -1.259981 -1.224244 14 6 0 1.972086 0.661536 -0.413903 15 1 0 1.571060 1.257353 -1.222873 16 1 0 2.367153 1.258709 0.395868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335758 2.134044 2.127338 0.000000 5 H 2.111883 3.097120 2.478974 1.094334 0.000000 6 C 3.012460 2.812067 4.091791 2.491384 3.405475 7 H 4.091791 3.850126 5.170688 3.480935 4.289039 8 H 2.812066 2.237038 3.850123 2.799723 3.859042 9 C 2.491383 2.799723 3.480935 1.468150 2.162395 10 H 3.405475 3.859043 4.289040 2.162395 2.369230 11 C 3.631270 3.395196 4.365773 3.587173 4.315305 12 H 4.165850 3.664398 4.959469 4.249542 5.112212 13 H 4.061121 4.023221 4.855177 3.646766 4.218564 14 C 3.030907 2.924953 3.492107 3.304608 3.934450 15 H 2.984840 3.248299 3.249073 3.099471 3.440810 16 H 3.122597 2.788886 3.397838 3.789004 4.490176 6 7 8 9 10 6 C 0.000000 7 H 1.079937 0.000000 8 H 1.081079 1.804560 0.000000 9 C 1.335758 2.127338 2.134044 0.000000 10 H 2.111883 2.478973 3.097120 1.094334 0.000000 11 C 3.030897 3.492244 2.924932 3.304430 3.934311 12 H 3.121997 3.397026 2.788680 3.788378 4.489345 13 H 2.985457 3.250203 3.248947 3.099299 3.440605 14 C 3.631249 4.365889 3.394630 3.587540 4.316035 15 H 4.061560 4.855952 4.022877 3.647620 4.220066 16 H 4.165379 4.958925 3.663278 4.249838 5.112858 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327713 2.125946 2.124277 0.000000 15 H 2.124277 3.099674 2.517336 1.081782 0.000000 16 H 2.125944 2.524053 3.099673 1.080936 1.803909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792911 2.5230534 1.8070304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2680478268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729731511896E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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=9.67D-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 -0.000752968 -0.000012664 0.000173389 2 1 -0.000062829 -0.000002155 0.000014894 3 1 -0.000069624 -0.000001592 0.000020245 4 6 -0.000682931 -0.000000771 0.000114417 5 1 -0.000056360 0.000000499 0.000009948 6 6 -0.000752599 0.000014563 0.000173378 7 1 -0.000069607 0.000001772 0.000020266 8 1 -0.000062742 0.000002321 0.000014853 9 6 -0.000683066 0.000002391 0.000114581 10 1 -0.000056422 -0.000000374 0.000009994 11 6 0.001387470 -0.000014887 -0.000286252 12 1 0.000158432 0.000006517 -0.000059462 13 1 0.000078609 0.000007397 0.000012566 14 6 0.001387607 0.000011486 -0.000285987 15 1 0.000078603 -0.000007589 0.000012603 16 1 0.000158427 -0.000006914 -0.000059432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387607 RMS 0.000361226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006514564 at pt 13 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 6.79069 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745592 1.506935 0.658421 2 1 0 -0.198262 1.118519 1.505934 3 1 0 -0.764591 2.586088 0.621732 4 6 0 -1.338376 0.735609 -0.256875 5 1 0 -1.877314 1.186755 -1.095673 6 6 0 -0.749054 -1.505076 0.658705 7 1 0 -0.770713 -2.584190 0.622334 8 1 0 -0.200540 -1.117759 1.505956 9 6 0 -1.340184 -0.732562 -0.256658 10 1 0 -1.880450 -1.182626 -1.095183 11 6 0 1.990796 -0.666178 -0.418654 12 1 0 2.393093 -1.265331 0.386117 13 1 0 1.578949 -1.260013 -1.223669 14 6 0 1.992661 0.661488 -0.417925 15 1 0 1.582491 1.257360 -1.222291 16 1 0 2.396642 1.258623 0.387501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335703 2.134004 2.127311 0.000000 5 H 2.111908 3.097132 2.479065 1.094335 0.000000 6 C 3.012013 2.811480 4.091361 2.491236 3.405403 7 H 4.091361 3.849480 5.170281 3.480850 4.289072 8 H 2.811479 2.236279 3.849479 2.799502 3.858863 9 C 2.491236 2.799503 3.480849 1.468172 2.162460 10 H 3.405403 3.858864 4.289073 2.162460 2.369383 11 C 3.656546 3.417771 4.387687 3.615877 4.342118 12 H 4.196540 3.694841 4.985971 4.282646 5.142451 13 H 4.074525 4.033191 4.867256 3.664421 4.236604 14 C 3.061263 2.951315 3.519576 3.335752 3.963831 15 H 3.003220 3.260915 3.267220 3.120211 3.462841 16 H 3.163651 2.829143 3.436629 3.826111 4.524563 6 7 8 9 10 6 C 0.000000 7 H 1.079944 0.000000 8 H 1.081071 1.804523 0.000000 9 C 1.335703 2.127311 2.134004 0.000000 10 H 2.111908 2.479065 3.097132 1.094335 0.000000 11 C 3.061246 3.519710 2.951271 3.335577 3.963705 12 H 3.163047 3.435820 2.828913 3.825489 4.523744 13 H 3.003828 3.268346 3.261544 3.120041 3.462649 14 C 3.656519 4.387802 3.417188 3.616247 4.342859 15 H 4.074960 4.868030 4.032830 3.665278 4.238118 16 H 4.196067 4.985428 3.693709 4.282946 5.143108 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803960 0.000000 14 C 1.327668 2.125902 2.124276 0.000000 15 H 2.124276 3.099681 2.517376 1.081808 0.000000 16 H 2.125901 2.523956 3.099680 1.080963 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799832 2.4783574 1.7841014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9947558152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000340 0.000000 -0.000033 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727851850498E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-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=9.64D-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 -0.000610167 -0.000008269 0.000116592 2 1 -0.000047831 -0.000001383 0.000007768 3 1 -0.000055845 -0.000001082 0.000013834 4 6 -0.000613713 -0.000001337 0.000105544 5 1 -0.000054701 0.000000357 0.000011629 6 6 -0.000609821 0.000009809 0.000116552 7 1 -0.000055839 0.000001227 0.000013858 8 1 -0.000047736 0.000001508 0.000007710 9 6 -0.000613908 0.000002790 0.000105746 10 1 -0.000054780 -0.000000233 0.000011693 11 6 0.001180049 -0.000019770 -0.000219551 12 1 0.000139152 0.000010102 -0.000062532 13 1 0.000062919 0.000010932 0.000026475 14 6 0.001180185 0.000016885 -0.000219312 15 1 0.000062903 -0.000011100 0.000026503 16 1 0.000139133 -0.000010436 -0.000062510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180185 RMS 0.000306309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011362446 at pt 13 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.05186 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755980 1.506764 0.660141 2 1 0 -0.207025 1.118231 1.506546 3 1 0 -0.775819 2.585935 0.624219 4 6 0 -1.349259 0.735630 -0.254927 5 1 0 -1.889320 1.186829 -1.092978 6 6 0 -0.759436 -1.504878 0.660424 7 1 0 -0.781941 -2.584008 0.624827 8 1 0 -0.209280 -1.117447 1.506555 9 6 0 -1.351072 -0.732557 -0.254706 10 1 0 -1.892476 -1.182673 -1.092473 11 6 0 2.011316 -0.666184 -0.422229 12 1 0 2.424639 -1.265329 0.376990 13 1 0 1.588325 -1.260029 -1.221494 14 6 0 2.013183 0.661444 -0.421497 15 1 0 1.591869 1.257356 -1.220107 16 1 0 2.428191 1.258540 0.378381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804489 0.000000 4 C 1.335656 2.133980 2.127289 0.000000 5 H 2.111929 3.097152 2.479143 1.094338 0.000000 6 C 3.011644 2.811011 4.091006 2.491112 3.405341 7 H 4.091007 3.848965 5.169947 3.480778 4.289097 8 H 2.811011 2.235679 3.848964 2.799334 3.858730 9 C 2.491112 2.799334 3.480778 1.468189 2.162511 10 H 3.405341 3.858731 4.289098 2.162511 2.369504 11 C 3.681189 3.438801 4.409019 3.645071 4.370186 12 H 4.228594 3.725978 5.013610 4.318040 5.175339 13 H 4.085518 4.040001 4.877219 3.680531 4.254133 14 C 3.090756 2.975791 3.546226 3.367383 3.994553 15 H 3.018267 3.269559 3.282165 3.139110 3.484224 16 H 3.206236 2.869984 3.476793 3.865701 4.561901 6 7 8 9 10 6 C 0.000000 7 H 1.079951 0.000000 8 H 1.081070 1.804491 0.000000 9 C 1.335656 2.127289 2.133980 0.000000 10 H 2.111929 2.479143 3.097152 1.094338 0.000000 11 C 3.090730 3.546359 2.975717 3.367213 3.994444 12 H 3.205628 3.475988 2.869724 3.865085 4.561101 13 H 3.018865 3.283289 3.270163 3.138943 3.484051 14 C 3.681157 4.409135 3.438194 3.645445 4.370944 15 H 4.085948 4.877995 4.039619 3.681394 4.255667 16 H 4.228119 5.013069 3.724828 4.318344 5.176012 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804050 0.000000 14 C 1.327629 2.125871 2.124277 0.000000 15 H 2.124277 3.099704 2.517388 1.081849 0.000000 16 H 2.125870 2.523872 3.099703 1.080999 1.804051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815773 2.4350636 1.7614477 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7284325026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000363 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726249868289E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-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 -0.000491422 -0.000005205 0.000069674 2 1 -0.000035432 -0.000000646 0.000001346 3 1 -0.000044668 -0.000000723 0.000008787 4 6 -0.000551287 -0.000001082 0.000097310 5 1 -0.000052574 0.000000120 0.000013298 6 6 -0.000491081 0.000006449 0.000069601 7 1 -0.000044672 0.000000842 0.000008816 8 1 -0.000035329 0.000000735 0.000001263 9 6 -0.000551554 0.000002379 0.000097563 10 1 -0.000052669 0.000000004 0.000013386 11 6 0.001003312 -0.000027685 -0.000163719 12 1 0.000120628 0.000015788 -0.000070888 13 1 0.000051367 0.000016492 0.000043960 14 6 0.001003454 0.000025239 -0.000163500 15 1 0.000051334 -0.000016650 0.000043979 16 1 0.000120592 -0.000016056 -0.000070877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001003454 RMS 0.000260205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 37 Maximum DWI gradient std dev = 0.020312608 at pt 13 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 7.31300 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765717 1.506631 0.661212 2 1 0 -0.214259 1.118020 1.505959 3 1 0 -0.786300 2.585819 0.625947 4 6 0 -1.360672 0.735650 -0.252838 5 1 0 -1.902837 1.186888 -1.089516 6 6 0 -0.769165 -1.504721 0.661493 7 1 0 -0.792425 -2.583865 0.626563 8 1 0 -0.216482 -1.117216 1.505948 9 6 0 -1.362491 -0.732550 -0.252611 10 1 0 -1.906024 -1.182701 -1.088988 11 6 0 2.031670 -0.666192 -0.425281 12 1 0 2.458634 -1.265338 0.366802 13 1 0 1.595010 -1.260025 -1.217253 14 6 0 2.033539 0.661402 -0.424545 15 1 0 1.598556 1.257339 -1.215859 16 1 0 2.462188 1.258463 0.368201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133972 2.127273 0.000000 5 H 2.111949 3.097180 2.479209 1.094344 0.000000 6 C 3.011355 2.810661 4.090730 2.491013 3.405291 7 H 4.090730 3.848580 5.169688 3.480723 4.289117 8 H 2.810660 2.235237 3.848579 2.799216 3.858642 9 C 2.491013 2.799217 3.480723 1.468202 2.162551 10 H 3.405291 3.858644 4.289117 2.162551 2.369592 11 C 3.704998 3.457933 4.429629 3.674627 4.399485 12 H 4.262268 3.757982 5.042634 4.356031 5.211210 13 H 4.093416 4.042825 4.884521 3.694438 4.270672 14 C 3.119153 2.997989 3.571891 3.399362 4.026584 15 H 3.029081 3.273225 3.293121 3.155407 3.504380 16 H 3.250664 2.911630 3.518662 3.908104 4.602555 6 7 8 9 10 6 C 0.000000 7 H 1.079960 0.000000 8 H 1.081074 1.804463 0.000000 9 C 1.335616 2.127273 2.133971 0.000000 10 H 2.111949 2.479209 3.097181 1.094344 0.000000 11 C 3.119116 3.572025 2.997875 3.399199 4.026503 12 H 3.250051 3.517865 2.911329 3.907497 4.601781 13 H 3.029668 3.294246 3.273793 3.155246 3.504236 14 C 3.704958 4.429747 3.457293 3.675008 4.400268 15 H 4.093841 4.885300 4.042413 3.695309 4.272232 16 H 4.261790 5.042097 3.756806 4.356342 5.211905 11 12 13 14 15 11 C 0.000000 12 H 1.081050 0.000000 13 H 1.081910 1.804191 0.000000 14 C 1.327596 2.125856 2.124283 0.000000 15 H 2.124283 3.099750 2.517367 1.081910 0.000000 16 H 2.125855 2.523804 3.099749 1.081049 1.804192 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842048 2.3933685 1.7391825 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4710126490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000383 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000112 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724876839332E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393423 -0.000004199 0.000030565 2 1 -0.000025506 0.000000018 -0.000004711 3 1 -0.000035587 -0.000000555 0.000004849 4 6 -0.000495729 0.000000142 0.000090150 5 1 -0.000050001 -0.000000232 0.000015246 6 6 -0.000393082 0.000005211 0.000030451 7 1 -0.000035598 0.000000653 0.000004881 8 1 -0.000025402 0.000000038 -0.000004829 9 6 -0.000496071 0.000001005 0.000090463 10 1 -0.000050105 0.000000359 0.000015368 11 6 0.000853860 -0.000040314 -0.000117029 12 1 0.000101142 0.000024713 -0.000086524 13 1 0.000045229 0.000025190 0.000067231 14 6 0.000854025 0.000038236 -0.000116823 15 1 0.000045169 -0.000025361 0.000067236 16 1 0.000101080 -0.000024903 -0.000086523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854025 RMS 0.000222143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036352333 at pt 18 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 7.57411 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774687 1.506531 0.661570 2 1 0 -0.219750 1.117869 1.504027 3 1 0 -0.795951 2.585733 0.626888 4 6 0 -1.372561 0.735669 -0.250628 5 1 0 -1.917890 1.186935 -1.085243 6 6 0 -0.778126 -1.504598 0.661848 7 1 0 -0.802081 -2.583755 0.627513 8 1 0 -0.221931 -1.117050 1.503988 9 6 0 -1.374390 -0.732541 -0.250392 10 1 0 -1.921118 -1.182714 -1.084683 11 6 0 2.051699 -0.666203 -0.427730 12 1 0 2.495439 -1.265359 0.355166 13 1 0 1.598297 -1.259999 -1.210390 14 6 0 2.053568 0.661364 -0.426990 15 1 0 1.601844 1.257306 -1.208989 16 1 0 2.498995 1.258393 0.356572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081086 0.000000 3 H 1.079968 1.804440 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097219 2.479269 1.094353 0.000000 6 C 3.011131 2.810406 4.090520 2.490936 3.405252 7 H 4.090520 3.848299 5.169492 3.480683 4.289133 8 H 2.810406 2.234920 3.848299 2.799141 3.858593 9 C 2.490936 2.799142 3.480683 1.468211 2.162581 10 H 3.405252 3.858594 4.289133 2.162581 2.369651 11 C 3.727708 3.474777 4.449316 3.704344 4.429907 12 H 4.297788 3.791030 5.073262 4.396876 5.250333 13 H 4.097436 4.040744 4.888524 3.705379 4.285641 14 C 3.146156 3.017482 3.596333 3.431470 4.059803 15 H 3.034635 3.270796 3.299179 3.168225 3.522612 16 H 3.297210 2.954315 3.562523 3.953591 4.646806 6 7 8 9 10 6 C 0.000000 7 H 1.079968 0.000000 8 H 1.081087 1.804442 0.000000 9 C 1.335584 2.127263 2.133978 0.000000 10 H 2.111968 2.479269 3.097219 1.094353 0.000000 11 C 3.146108 3.596471 3.017315 3.431317 4.059759 12 H 3.296592 3.561739 2.953961 3.952996 4.646070 13 H 3.035209 3.300308 3.271317 3.168072 3.522507 14 C 3.727660 4.449439 3.474094 3.704734 4.430723 15 H 4.097854 4.889310 4.040293 3.706261 4.287238 16 H 4.297306 5.072733 3.789820 4.397197 5.251059 11 12 13 14 15 11 C 0.000000 12 H 1.081119 0.000000 13 H 1.082000 1.804400 0.000000 14 C 1.327568 2.125859 2.124293 0.000000 15 H 2.124293 3.099827 2.517308 1.082001 0.000000 16 H 2.125858 2.523754 3.099827 1.081119 1.804401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880330 2.3535396 1.7174633 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2251146090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000150 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723688437546E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000313533 -0.000005347 -0.000002570 2 1 -0.000017937 0.000000670 -0.000010709 3 1 -0.000028234 -0.000000569 0.000001771 4 6 -0.000446871 0.000002506 0.000084574 5 1 -0.000046978 -0.000000740 0.000017724 6 6 -0.000313168 0.000006182 -0.000002741 7 1 -0.000028254 0.000000651 0.000001811 8 1 -0.000017834 -0.000000644 -0.000010879 9 6 -0.000447302 -0.000001505 0.000084965 10 1 -0.000047086 0.000000874 0.000017898 11 6 0.000728787 -0.000059801 -0.000078037 12 1 0.000078315 0.000038333 -0.000111899 13 1 0.000046492 0.000038455 0.000098927 14 6 0.000728994 0.000058030 -0.000077834 15 1 0.000046393 -0.000038671 0.000098914 16 1 0.000078215 -0.000038425 -0.000111914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728994 RMS 0.000191861 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.063866159 at pt 18 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 7.83518 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782771 1.506455 0.661163 2 1 0 -0.223330 1.117761 1.500646 3 1 0 -0.804671 2.585671 0.627015 4 6 0 -1.384827 0.735687 -0.248322 5 1 0 -1.934409 1.186974 -1.080147 6 6 0 -0.786198 -1.504502 0.661435 7 1 0 -0.810812 -2.583671 0.627653 8 1 0 -0.225453 -1.116931 1.500569 9 6 0 -1.386671 -0.732530 -0.248075 10 1 0 -1.937696 -1.182714 -1.079543 11 6 0 2.071190 -0.666214 -0.429500 12 1 0 2.535274 -1.265392 0.341626 13 1 0 1.597523 -1.259946 -1.200292 14 6 0 2.073060 0.661328 -0.428756 15 1 0 1.601072 1.257255 -1.198883 16 1 0 2.538833 1.258330 0.343039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081106 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097269 2.479327 1.094364 0.000000 6 C 3.010959 2.810224 4.090360 2.490876 3.405222 7 H 4.090359 3.848097 5.169345 3.480656 4.289150 8 H 2.810224 2.234693 3.848097 2.799100 3.858575 9 C 2.490876 2.799101 3.480656 1.468218 2.162603 10 H 3.405222 3.858576 4.289150 2.162604 2.369690 11 C 3.749017 3.488961 4.467836 3.733926 4.461218 12 H 4.335282 3.825263 5.105622 4.440670 5.292788 13 H 4.096802 4.032872 4.888595 3.712575 4.298418 14 C 3.171425 3.033864 3.619266 3.463390 4.093950 15 H 3.033905 3.261190 3.299423 3.176664 3.538173 16 H 3.346016 2.998225 3.608531 4.002246 4.694725 6 7 8 9 10 6 C 0.000000 7 H 1.079978 0.000000 8 H 1.081107 1.804426 0.000000 9 C 1.335559 2.127260 2.133998 0.000000 10 H 2.111989 2.479327 3.097270 1.094364 0.000000 11 C 3.171361 3.619413 3.033625 3.463252 4.093958 12 H 3.345390 3.607765 2.997800 4.001668 4.694041 13 H 3.034462 3.300562 3.261647 3.176523 3.538123 14 C 3.748960 4.467968 3.488218 3.734331 4.462082 15 H 4.097212 4.889390 4.032368 3.713474 4.300066 16 H 4.334795 5.105105 3.824005 4.441005 5.293557 11 12 13 14 15 11 C 0.000000 12 H 1.081215 0.000000 13 H 1.082127 1.804694 0.000000 14 C 1.327543 2.125884 2.124311 0.000000 15 H 2.124311 3.099944 2.517205 1.082127 0.000000 16 H 2.125883 2.523725 3.099944 1.081214 1.804694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9932277 2.3159079 1.6964887 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9939252985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000414 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000192 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722643981488E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-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 -0.000249551 -0.000008440 -0.000031127 2 1 -0.000012567 0.000001368 -0.000016812 3 1 -0.000022335 -0.000000733 -0.000000651 4 6 -0.000404455 0.000006028 0.000080916 5 1 -0.000043530 -0.000001426 0.000020865 6 6 -0.000249148 0.000009157 -0.000031375 7 1 -0.000022361 0.000000808 -0.000000599 8 1 -0.000012474 -0.000001379 -0.000017067 9 6 -0.000404986 -0.000005182 0.000081421 10 1 -0.000043638 0.000001577 0.000021118 11 6 0.000625576 -0.000088223 -0.000045594 12 1 0.000049288 0.000058056 -0.000149076 13 1 0.000057676 0.000057678 0.000141258 14 6 0.000625851 0.000086705 -0.000045384 15 1 0.000057522 -0.000057978 0.000141222 16 1 0.000049133 -0.000058017 -0.000149115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625851 RMS 0.000169902 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 = 0.000000139 at pt 63 Maximum DWI gradient std dev = 0.105315003 at pt 27 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 8.09621 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789870 1.506398 0.659972 2 1 0 -0.224929 1.117683 1.495790 3 1 0 -0.812379 2.585627 0.626332 4 6 0 -1.397318 0.735705 -0.245956 5 1 0 -1.952203 1.187006 -1.074263 6 6 0 -0.793283 -1.504427 0.660236 7 1 0 -0.818536 -2.583607 0.626986 8 1 0 -0.226974 -1.116848 1.495658 9 6 0 -1.399183 -0.732518 -0.245693 10 1 0 -1.955571 -1.182704 -1.073598 11 6 0 2.089906 -0.666226 -0.430543 12 1 0 2.578076 -1.265439 0.325715 13 1 0 1.592258 -1.259865 -1.186386 14 6 0 2.091778 0.661295 -0.429795 15 1 0 1.595809 1.257184 -1.184970 16 1 0 2.581636 1.258275 0.327135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081134 0.000000 3 H 1.079988 1.804415 0.000000 4 C 1.335540 2.134030 2.127264 0.000000 5 H 2.112013 3.097330 2.479388 1.094377 0.000000 6 C 3.010827 2.810095 4.090239 2.490830 3.405201 7 H 4.090238 3.847953 5.169238 3.480639 4.289169 8 H 2.810096 2.234531 3.847953 2.799085 3.858581 9 C 2.490830 2.799086 3.480639 1.468224 2.162621 10 H 3.405201 3.858583 4.289169 2.162621 2.369713 11 C 3.768637 3.500222 4.484951 3.763006 4.493049 12 H 4.374684 3.860723 5.139675 4.487220 5.338337 13 H 4.090939 4.018578 4.884264 3.715410 4.308475 14 C 3.194633 3.046851 3.640410 3.494728 4.128618 15 H 3.026116 3.243613 3.293166 3.180015 3.550432 16 H 3.396968 3.043407 3.656599 4.053836 4.746018 6 7 8 9 10 6 C 0.000000 7 H 1.079988 0.000000 8 H 1.081135 1.804417 0.000000 9 C 1.335540 2.127264 2.134031 0.000000 10 H 2.112014 2.479388 3.097332 1.094378 0.000000 11 C 3.194551 3.640570 3.046514 3.494611 4.128699 12 H 3.396333 3.655859 3.042886 4.053282 4.745406 13 H 3.026653 3.294319 3.243983 3.179893 3.550460 14 C 3.768566 4.485097 3.499396 3.763431 4.493979 15 H 4.091337 4.885071 4.018001 3.716333 4.310192 16 H 4.374192 5.139177 3.859397 4.487572 5.339164 11 12 13 14 15 11 C 0.000000 12 H 1.081337 0.000000 13 H 1.082293 1.805080 0.000000 14 C 1.327523 2.125931 2.124336 0.000000 15 H 2.124336 3.100104 2.517052 1.082293 0.000000 16 H 2.125930 2.523717 3.100103 1.081337 1.805081 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9999081 2.2808121 1.6764733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7807410487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000421 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000235 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721706388704E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-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 -0.000199544 -0.000012994 -0.000055853 2 1 -0.000009135 0.000002123 -0.000022924 3 1 -0.000017678 -0.000001005 -0.000002564 4 6 -0.000368172 0.000010492 0.000079144 5 1 -0.000039775 -0.000002259 0.000024552 6 6 -0.000199081 0.000013657 -0.000056213 7 1 -0.000017710 0.000001075 -0.000002497 8 1 -0.000009068 -0.000002172 -0.000023301 9 6 -0.000368827 -0.000009815 0.000079805 10 1 -0.000039868 0.000002437 0.000024924 11 6 0.000541936 -0.000126288 -0.000018849 12 1 0.000011599 0.000084355 -0.000197910 13 1 0.000080936 0.000083327 0.000194176 14 6 0.000542305 0.000124972 -0.000018621 15 1 0.000080710 -0.000083759 0.000194110 16 1 0.000011372 -0.000084147 -0.000197978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542305 RMS 0.000157592 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 = 0.000000237 at pt 17 Maximum DWI gradient std dev = 0.168381238 at pt 188 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 8.35722 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795951 1.506354 0.658034 2 1 0 -0.224644 1.117627 1.489554 3 1 0 -0.819046 2.585597 0.624886 4 6 0 -1.409848 0.735722 -0.243567 5 1 0 -1.970948 1.187034 -1.067690 6 6 0 -0.799345 -1.504369 0.658287 7 1 0 -0.825226 -2.583561 0.625560 8 1 0 -0.226585 -1.116792 1.489346 9 6 0 -1.411740 -0.732505 -0.243283 10 1 0 -1.974427 -1.182688 -1.066942 11 6 0 2.107643 -0.666239 -0.430861 12 1 0 2.623392 -1.265497 0.307038 13 1 0 1.582531 -1.259753 -1.168283 14 6 0 2.109516 0.661264 -0.430110 15 1 0 1.586083 1.257090 -1.166862 16 1 0 2.626953 1.258229 0.308464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081169 0.000000 3 H 1.079998 1.804411 0.000000 4 C 1.335525 2.134073 2.127274 0.000000 5 H 2.112038 3.097401 2.479449 1.094392 0.000000 6 C 3.010725 2.810009 4.090149 2.490795 3.405187 7 H 4.090149 3.847854 5.169162 3.480633 4.289191 8 H 2.810010 2.234420 3.847855 2.799090 3.858607 9 C 2.490795 2.799091 3.480633 1.468229 2.162635 10 H 3.405187 3.858609 4.289191 2.162636 2.369724 11 C 3.786385 3.508523 4.500505 3.791216 4.524940 12 H 4.415684 3.897298 5.175165 4.535975 5.386348 13 H 4.079701 3.997739 4.875423 3.713672 4.315565 14 C 3.215582 3.056416 3.659583 3.525090 4.163307 15 H 3.011056 3.217876 3.280234 3.178033 3.559102 16 H 3.449642 3.089716 3.706337 4.107738 4.799954 6 7 8 9 10 6 C 0.000000 7 H 1.079998 0.000000 8 H 1.081170 1.804414 0.000000 9 C 1.335525 2.127274 2.134074 0.000000 10 H 2.112040 2.479450 3.097403 1.094393 0.000000 11 C 3.215476 3.659763 3.055947 3.525002 4.163487 12 H 3.448995 3.705633 3.089067 4.107216 4.799440 13 H 3.011566 3.281407 3.218126 3.177936 3.559237 14 C 3.786297 4.500670 3.507586 3.791667 4.525959 15 H 4.080084 4.876247 3.997064 3.714624 4.317375 16 H 4.415183 5.174692 3.895881 4.536352 5.387255 11 12 13 14 15 11 C 0.000000 12 H 1.081481 0.000000 13 H 1.082494 1.805546 0.000000 14 C 1.327505 2.125997 2.124363 0.000000 15 H 2.124363 3.100296 2.516846 1.082494 0.000000 16 H 2.125996 2.523729 3.100296 1.081481 1.805547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0080990 2.2484841 1.6575907 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5880622021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720843133272E-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=1.25D-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=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161650 -0.000018175 -0.000076749 2 1 -0.000007241 0.000002864 -0.000028600 3 1 -0.000014081 -0.000001315 -0.000004068 4 6 -0.000337663 0.000015302 0.000078740 5 1 -0.000035949 -0.000003134 0.000028350 6 6 -0.000161109 0.000018845 -0.000077259 7 1 -0.000014124 0.000001386 -0.000003978 8 1 -0.000007203 -0.000002957 -0.000029148 9 6 -0.000338471 -0.000014817 0.000079616 10 1 -0.000036022 0.000003355 0.000028891 11 6 0.000475638 -0.000171729 0.000002749 12 1 -0.000035249 0.000115688 -0.000254087 13 1 0.000116440 0.000113881 0.000253413 14 6 0.000476121 0.000170570 0.000003009 15 1 0.000116125 -0.000114485 0.000253311 16 1 -0.000035563 -0.000115276 -0.000254190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476121 RMS 0.000155728 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 = 0.000000388 at pt 19 Maximum DWI gradient std dev = 0.246882331 at pt 183 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26102 NET REACTION COORDINATE UP TO THIS POINT = 8.61825 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801081 1.506323 0.655450 2 1 0 -0.222761 1.117592 1.482157 3 1 0 -0.824739 2.585580 0.622776 4 6 0 -1.422241 0.735740 -0.241187 5 1 0 -1.990250 1.187058 -1.060580 6 6 0 -0.804451 -1.504325 0.655686 7 1 0 -0.830952 -2.583529 0.623479 8 1 0 -0.224561 -1.116761 1.481844 9 6 0 -1.424173 -0.732493 -0.240873 10 1 0 -1.993882 -1.182666 -1.059717 11 6 0 2.124309 -0.666251 -0.430525 12 1 0 2.670420 -1.265565 0.285371 13 1 0 1.568952 -1.259613 -1.145907 14 6 0 2.126181 0.661236 -0.429772 15 1 0 1.572503 1.256973 -1.144480 16 1 0 2.673980 1.258193 0.286803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081208 0.000000 3 H 1.080010 1.804411 0.000000 4 C 1.335514 2.134123 2.127287 0.000000 5 H 2.112063 3.097476 2.479510 1.094408 0.000000 6 C 3.010650 2.809959 4.090087 2.490770 3.405177 7 H 4.090087 3.847795 5.169113 3.480635 4.289214 8 H 2.809960 2.234354 3.847797 2.799113 3.858648 9 C 2.490770 2.799114 3.480635 1.468234 2.162647 10 H 3.405177 3.858650 4.289214 2.162647 2.369727 11 C 3.802279 3.514141 4.514502 3.818304 4.556459 12 H 4.457762 3.934747 5.211649 4.586105 5.435880 13 H 4.063539 3.970902 4.862459 3.707720 4.319885 14 C 3.234307 3.062885 3.676803 3.554211 4.197549 15 H 2.989285 3.184592 3.261159 3.171138 3.564427 16 H 3.503359 3.136838 3.757109 4.163023 4.855466 6 7 8 9 10 6 C 0.000000 7 H 1.080010 0.000000 8 H 1.081210 1.804414 0.000000 9 C 1.335514 2.127287 2.134124 0.000000 10 H 2.112065 2.479511 3.097479 1.094409 0.000000 11 C 3.234170 3.677016 3.062238 3.554163 4.197864 12 H 3.502694 3.756454 3.136017 4.162546 4.855085 13 H 2.989760 3.262364 3.184677 3.171078 3.564708 14 C 3.802167 4.514695 3.513052 3.818792 4.557601 15 H 4.063899 4.863304 3.970092 3.708712 4.321820 16 H 4.457248 5.211212 3.933201 4.586516 5.436897 11 12 13 14 15 11 C 0.000000 12 H 1.081629 0.000000 13 H 1.082714 1.806051 0.000000 14 C 1.327488 2.126073 2.124385 0.000000 15 H 2.124385 3.100498 2.516589 1.082714 0.000000 16 H 2.126072 2.523760 3.100498 1.081629 1.806052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0177011 2.2189195 1.6399034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4165252755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000309 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720028067639E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134078 -0.000022940 -0.000093204 2 1 -0.000006384 0.000003477 -0.000033172 3 1 -0.000011400 -0.000001588 -0.000005217 4 6 -0.000312416 0.000019645 0.000078857 5 1 -0.000032367 -0.000003898 0.000031613 6 6 -0.000133436 0.000023690 -0.000093916 7 1 -0.000011446 0.000001668 -0.000005099 8 1 -0.000006412 -0.000003633 -0.000033955 9 6 -0.000313410 -0.000019397 0.000080032 10 1 -0.000032391 0.000004183 0.000032385 11 6 0.000424434 -0.000218958 0.000019470 12 1 -0.000088578 0.000148271 -0.000309146 13 1 0.000161116 0.000145565 0.000310502 14 6 0.000425033 0.000217919 0.000019764 15 1 0.000160713 -0.000146372 0.000310368 16 1 -0.000088979 -0.000147635 -0.000309281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425033 RMS 0.000162363 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 = 0.000000558 at pt 19 Maximum DWI gradient std dev = 0.331442619 at pt 86 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 8.87931 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805437 1.506303 0.652370 2 1 0 -0.219720 1.117577 1.473910 3 1 0 -0.829627 2.585574 0.620149 4 6 0 -1.434389 0.735757 -0.238836 5 1 0 -2.009737 1.187080 -1.053110 6 6 0 -0.808775 -1.504294 0.652584 7 1 0 -0.835883 -2.583511 0.620887 8 1 0 -0.221335 -1.116753 1.473458 9 6 0 -1.436371 -0.732481 -0.238483 10 1 0 -2.013568 -1.182640 -1.052095 11 6 0 2.139974 -0.666263 -0.429668 12 1 0 2.718180 -1.265639 0.260718 13 1 0 1.552645 -1.259449 -1.119533 14 6 0 2.141846 0.661209 -0.428912 15 1 0 1.556195 1.256834 -1.118102 16 1 0 2.721740 1.258165 0.262155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081250 0.000000 3 H 1.080023 1.804414 0.000000 4 C 1.335504 2.134176 2.127303 0.000000 5 H 2.112086 3.097552 2.479565 1.094423 0.000000 6 C 3.010599 2.809942 4.090050 2.490753 3.405172 7 H 4.090049 3.847774 5.169089 3.480643 4.289238 8 H 2.809944 2.234331 3.847776 2.799151 3.858702 9 C 2.490753 2.799151 3.480643 1.468239 2.162656 10 H 3.405172 3.858704 4.289237 2.162657 2.369724 11 C 3.816582 3.517648 4.527150 3.844236 4.587338 12 H 4.500326 3.972758 5.248616 4.636699 5.485907 13 H 4.043461 3.939223 4.846227 3.698493 4.322093 14 C 3.251128 3.066920 3.692338 3.582059 4.231053 15 H 2.962113 3.145122 3.237161 3.160415 3.567206 16 H 3.557361 3.184383 3.808199 4.218686 4.911400 6 7 8 9 10 6 C 0.000000 7 H 1.080023 0.000000 8 H 1.081253 1.804418 0.000000 9 C 1.335504 2.127302 2.134179 0.000000 10 H 2.112088 2.479567 3.097556 1.094424 0.000000 11 C 3.250952 3.692592 3.066041 3.582064 4.231545 12 H 3.556674 3.807607 3.183340 4.218264 4.911192 13 H 2.962542 3.238406 3.144991 3.160405 3.567678 14 C 3.816439 4.527379 3.516360 3.844772 4.588639 15 H 4.043790 4.847099 3.938237 3.699534 4.324187 16 H 4.499794 5.248223 3.971042 4.637153 5.487068 11 12 13 14 15 11 C 0.000000 12 H 1.081761 0.000000 13 H 1.082931 1.806545 0.000000 14 C 1.327474 2.126145 2.124392 0.000000 15 H 2.124392 3.100681 2.516285 1.082931 0.000000 16 H 2.126145 2.523806 3.100681 1.081761 1.806546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0284972 2.1918101 1.6233187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2642547096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000333 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719243405053E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115265 -0.000026434 -0.000104400 2 1 -0.000006154 0.000003871 -0.000036071 3 1 -0.000009519 -0.000001766 -0.000006021 4 6 -0.000291604 0.000022842 0.000078671 5 1 -0.000029245 -0.000004429 0.000033781 6 6 -0.000114504 0.000027313 -0.000105356 7 1 -0.000009574 0.000001860 -0.000005867 8 1 -0.000006247 -0.000004091 -0.000037124 9 6 -0.000292813 -0.000022850 0.000080207 10 1 -0.000029220 0.000004789 0.000034824 11 6 0.000386096 -0.000260969 0.000031359 12 1 -0.000143075 0.000177351 -0.000353503 13 1 0.000209184 0.000173646 0.000355814 14 6 0.000386792 0.000260019 0.000031694 15 1 0.000208703 -0.000174650 0.000355656 16 1 -0.000143555 -0.000176501 -0.000353666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386792 RMS 0.000172760 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 = 0.000000713 at pt 19 Maximum DWI gradient std dev = 0.418555945 at pt 88 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 9.14041 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809276 1.506293 0.648970 2 1 0 -0.216037 1.117584 1.465159 3 1 0 -0.833956 2.585579 0.617167 4 6 0 -1.446270 0.735775 -0.236515 5 1 0 -2.029129 1.187100 -1.045448 6 6 0 -0.812573 -1.504274 0.649154 7 1 0 -0.840269 -2.583505 0.617952 8 1 0 -0.217414 -1.116769 1.464522 9 6 0 -1.448317 -0.732470 -0.236111 10 1 0 -2.033218 -1.182612 -1.044232 11 6 0 2.154878 -0.666274 -0.428461 12 1 0 2.765735 -1.265716 0.233312 13 1 0 1.535032 -1.259267 -1.089755 14 6 0 2.156749 0.661184 -0.427701 15 1 0 1.538579 1.256677 -1.088317 16 1 0 2.769292 1.258144 0.234756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081291 0.000000 3 H 1.080037 1.804418 0.000000 4 C 1.335494 2.134232 2.127317 0.000000 5 H 2.112103 3.097626 2.479611 1.094437 0.000000 6 C 3.010569 2.809958 4.090035 2.490743 3.405170 7 H 4.090033 3.847790 5.169089 3.480657 4.289260 8 H 2.809961 2.234354 3.847794 2.799202 3.858766 9 C 2.490743 2.799202 3.480657 1.468246 2.162665 10 H 3.405170 3.858768 4.289259 2.162666 2.369717 11 C 3.829767 3.519827 4.538834 3.869218 4.617530 12 H 4.542853 4.011051 5.285603 4.686970 5.535545 13 H 4.020854 3.904260 4.827891 3.687326 4.323185 14 C 3.266609 3.069419 3.706665 3.608859 4.263775 15 H 2.931364 3.101332 3.209919 3.147416 3.568644 16 H 3.610997 3.232002 3.858979 4.273865 4.966771 6 7 8 9 10 6 C 0.000000 7 H 1.080037 0.000000 8 H 1.081295 1.804423 0.000000 9 C 1.335495 2.127317 2.134236 0.000000 10 H 2.112107 2.479613 3.097632 1.094439 0.000000 11 C 3.266384 3.706975 3.068240 3.608933 4.264496 12 H 3.610280 3.858469 3.230672 4.273517 4.966787 13 H 2.931737 3.211219 3.100920 3.147475 3.569364 14 C 3.829582 4.539110 3.518277 3.869816 4.619038 15 H 4.021141 4.828796 3.903043 3.688429 4.325483 16 H 4.542294 5.285266 4.009108 4.687481 5.536894 11 12 13 14 15 11 C 0.000000 12 H 1.081860 0.000000 13 H 1.083125 1.806980 0.000000 14 C 1.327459 2.126205 2.124377 0.000000 15 H 2.124377 3.100820 2.515948 1.083125 0.000000 16 H 2.126204 2.523863 3.100820 1.081859 1.806981 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0401886 2.1665792 1.6075979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1270023576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000397 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000346 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718480844512E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=4.90D-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=9.25D-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 -0.000103981 -0.000028265 -0.000109689 2 1 -0.000006330 0.000004004 -0.000037005 3 1 -0.000008339 -0.000001829 -0.000006469 4 6 -0.000274059 0.000024573 0.000077637 5 1 -0.000026608 -0.000004667 0.000034546 6 6 -0.000103079 0.000029331 -0.000110939 7 1 -0.000008402 0.000001941 -0.000006271 8 1 -0.000006505 -0.000004300 -0.000038385 9 6 -0.000275527 -0.000024876 0.000079624 10 1 -0.000026523 0.000005119 0.000035923 11 6 0.000358467 -0.000291988 0.000038303 12 1 -0.000192708 0.000199018 -0.000380128 13 1 0.000254081 0.000194200 0.000382315 14 6 0.000359201 0.000291102 0.000038680 15 1 0.000253550 -0.000195387 0.000382161 16 1 -0.000193238 -0.000197977 -0.000380301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382315 RMS 0.000181946 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 = 0.000000831 at pt 93 Maximum DWI gradient std dev = 0.489366467 at pt 88 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 9.40154 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812898 1.506292 0.645427 2 1 0 -0.212244 1.117613 1.456242 3 1 0 -0.838016 2.585595 0.613993 4 6 0 -1.457941 0.735793 -0.234215 5 1 0 -2.048255 1.187119 -1.037742 6 6 0 -0.816143 -1.504264 0.645571 7 1 0 -0.844402 -2.583510 0.614840 8 1 0 -0.213315 -1.116808 1.455364 9 6 0 -1.460072 -0.732459 -0.233743 10 1 0 -2.052677 -1.182584 -1.036262 11 6 0 2.169375 -0.666285 -0.427092 12 1 0 2.812326 -1.265794 0.203579 13 1 0 1.517593 -1.259080 -1.057391 14 6 0 2.171242 0.661159 -0.426327 15 1 0 1.521132 1.256511 -1.055942 16 1 0 2.815876 1.258128 0.205034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081331 0.000000 3 H 1.080053 1.804423 0.000000 4 C 1.335484 2.134289 2.127329 0.000000 5 H 2.112116 3.097696 2.479645 1.094450 0.000000 6 C 3.010558 2.810004 4.090039 2.490740 3.405171 7 H 4.090037 3.847843 5.169109 3.480674 4.289281 8 H 2.810009 2.234421 3.847849 2.799268 3.858842 9 C 2.490739 2.799267 3.480675 1.468254 2.162673 10 H 3.405170 3.858844 4.289279 2.162675 2.369708 11 C 3.842439 3.521555 4.550052 3.893641 4.647193 12 H 4.584969 4.049422 5.322276 4.736369 5.584166 13 H 3.997257 3.867733 4.808736 3.675723 4.324298 14 C 3.281463 3.071388 3.720397 3.635030 4.295884 15 H 2.899093 3.055315 3.181308 3.133888 3.570108 16 H 3.663814 3.279448 3.909007 4.327965 5.020887 6 7 8 9 10 6 C 0.000000 7 H 1.080053 0.000000 8 H 1.081337 1.804430 0.000000 9 C 1.335485 2.127329 2.134294 0.000000 10 H 2.112121 2.479648 3.097705 1.094453 0.000000 11 C 3.281178 3.720783 3.069824 3.635196 4.296902 12 H 3.663060 3.908602 3.277753 4.327711 5.021193 13 H 2.899400 3.182686 3.054541 3.134041 3.571151 14 C 3.842199 4.550386 3.519665 3.894317 4.648968 15 H 3.997484 4.809680 3.866213 3.676900 4.326855 16 H 4.584370 5.322007 4.047177 4.736951 5.585759 11 12 13 14 15 11 C 0.000000 12 H 1.081916 0.000000 13 H 1.083283 1.807325 0.000000 14 C 1.327445 2.126245 2.124339 0.000000 15 H 2.124339 3.100902 2.515594 1.083283 0.000000 16 H 2.126244 2.523925 3.100902 1.081916 1.807326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0524310 2.1424893 1.5924084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9988943288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000390 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000348 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717741002925E-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=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-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 -0.000099131 -0.000028446 -0.000108792 2 1 -0.000006838 0.000003890 -0.000035987 3 1 -0.000007758 -0.000001789 -0.000006547 4 6 -0.000258411 0.000024845 0.000075456 5 1 -0.000024327 -0.000004617 0.000033858 6 6 -0.000098072 0.000029759 -0.000110383 7 1 -0.000007835 0.000001922 -0.000006292 8 1 -0.000007104 -0.000004270 -0.000037747 9 6 -0.000260197 -0.000025486 0.000078000 10 1 -0.000024173 0.000005179 0.000035631 11 6 0.000339329 -0.000308890 0.000040189 12 1 -0.000232386 0.000211119 -0.000386178 13 1 0.000290178 0.000205111 0.000387299 14 6 0.000340007 0.000308049 0.000040623 15 1 0.000289643 -0.000206464 0.000387195 16 1 -0.000232926 -0.000209911 -0.000386325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387299 RMS 0.000186620 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 = 0.000000981 at pt 96 Maximum DWI gradient std dev = 0.543260537 at pt 89 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 9.66264 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816616 1.506299 0.641913 2 1 0 -0.208857 1.117665 1.447487 3 1 0 -0.842102 2.585619 0.610783 4 6 0 -1.469498 0.735812 -0.231920 5 1 0 -2.067009 1.187138 -1.030128 6 6 0 -0.819794 -1.504261 0.642007 7 1 0 -0.848585 -2.583522 0.611714 8 1 0 -0.209532 -1.116866 1.446292 9 6 0 -1.471740 -0.732450 -0.231359 10 1 0 -2.071863 -1.182557 -1.028299 11 6 0 2.183866 -0.666296 -0.425749 12 1 0 2.857410 -1.265866 0.172099 13 1 0 1.501682 -1.258899 -1.023409 14 6 0 2.185726 0.661134 -0.424973 15 1 0 1.505204 1.256345 -1.021937 16 1 0 2.860946 1.258114 0.173576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081368 0.000000 3 H 1.080070 1.804428 0.000000 4 C 1.335474 2.134346 2.127337 0.000000 5 H 2.112124 3.097762 2.479665 1.094463 0.000000 6 C 3.010562 2.810078 4.090061 2.490741 3.405174 7 H 4.090058 3.847928 5.169146 3.480694 4.289298 8 H 2.810084 2.234531 3.847937 2.799344 3.858926 9 C 2.490741 2.799343 3.480694 1.468264 2.162682 10 H 3.405173 3.858928 4.289296 2.162684 2.369700 11 C 3.855251 3.523727 4.561341 3.917976 4.676583 12 H 4.626456 4.087766 5.358430 4.784567 5.631384 13 H 3.974182 3.831361 4.790013 3.665138 4.326511 14 C 3.296454 3.073850 3.734190 3.661080 4.327661 15 H 2.867355 3.009201 3.153187 3.121527 3.572893 16 H 3.715562 3.326600 3.958028 4.380636 5.073331 6 7 8 9 10 6 C 0.000000 7 H 1.080070 0.000000 8 H 1.081375 1.804437 0.000000 9 C 1.335475 2.127337 2.134352 0.000000 10 H 2.112130 2.479668 3.097773 1.094467 0.000000 11 C 3.296098 3.734681 3.071792 3.661368 4.329067 12 H 3.714765 3.957762 3.324440 4.380508 5.074016 13 H 2.867588 3.154680 3.007965 3.121815 3.574364 14 C 3.854936 4.561749 3.521389 3.918752 4.678703 15 H 3.974326 4.791004 3.829439 3.666403 4.329399 16 H 4.625797 5.358242 4.085116 4.785236 5.633293 11 12 13 14 15 11 C 0.000000 12 H 1.081929 0.000000 13 H 1.083398 1.807564 0.000000 14 C 1.327431 2.126261 2.124281 0.000000 15 H 2.124280 3.100924 2.515247 1.083398 0.000000 16 H 2.126260 2.523983 3.100924 1.081928 1.807565 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0648551 2.1187739 1.5773934 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8734122352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000388 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000341 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717030955316E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-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 -0.000099345 -0.000027140 -0.000101909 2 1 -0.000007575 0.000003558 -0.000033202 3 1 -0.000007656 -0.000001667 -0.000006258 4 6 -0.000243345 0.000023773 0.000071889 5 1 -0.000022264 -0.000004308 0.000031778 6 6 -0.000098107 0.000028764 -0.000103887 7 1 -0.000007751 0.000001826 -0.000005933 8 1 -0.000007948 -0.000004035 -0.000035410 9 6 -0.000245522 -0.000024808 0.000075118 10 1 -0.000022031 0.000005002 0.000034026 11 6 0.000326158 -0.000310928 0.000037208 12 1 -0.000258477 0.000213076 -0.000372442 13 1 0.000313330 0.000205918 0.000371895 14 6 0.000326635 0.000310118 0.000037726 15 1 0.000312862 -0.000207441 0.000371907 16 1 -0.000258963 -0.000211706 -0.000372504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372504 RMS 0.000185294 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 = 0.000001064 at pt 95 Maximum DWI gradient std dev = 0.589835536 at pt 90 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 9.92369 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820720 1.506312 0.638595 2 1 0 -0.206353 1.117735 1.439211 3 1 0 -0.846488 2.585650 0.607689 4 6 0 -1.481031 0.735831 -0.229626 5 1 0 -2.085290 1.187156 -1.022754 6 6 0 -0.823811 -1.504262 0.638624 7 1 0 -0.853101 -2.583539 0.608735 8 1 0 -0.206510 -1.116939 1.437600 9 6 0 -1.483418 -0.732441 -0.228945 10 1 0 -2.090712 -1.182532 -1.020461 11 6 0 2.198727 -0.666308 -0.424609 12 1 0 2.900641 -1.265931 0.139553 13 1 0 1.488399 -1.258738 -0.988844 14 6 0 2.200572 0.661108 -0.423810 15 1 0 1.491889 1.256189 -0.987324 16 1 0 2.904148 1.258096 0.141073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081399 0.000000 3 H 1.080088 1.804432 0.000000 4 C 1.335462 2.134402 2.127339 0.000000 5 H 2.112127 3.097821 2.479670 1.094475 0.000000 6 C 3.010576 2.810172 4.090092 2.490746 3.405179 7 H 4.090088 3.848039 5.169194 3.480713 4.289311 8 H 2.810180 2.234675 3.848051 2.799429 3.859017 9 C 2.490745 2.799427 3.480714 1.468275 2.162692 10 H 3.405177 3.859019 4.289308 2.162695 2.369696 11 C 3.868816 3.527186 4.573205 3.942667 4.705944 12 H 4.667215 4.126062 5.393960 4.831396 5.676980 13 H 3.952985 3.796743 4.772833 3.656806 4.330682 14 C 3.312291 3.077766 3.748657 3.687477 4.359366 15 H 2.838016 2.965007 3.127226 3.111773 3.578021 16 H 3.766136 3.373437 4.005921 4.431701 5.123868 6 7 8 9 10 6 C 0.000000 7 H 1.080088 0.000000 8 H 1.081408 1.804442 0.000000 9 C 1.335464 2.127339 2.134410 0.000000 10 H 2.112134 2.479674 3.097835 1.094480 0.000000 11 C 3.311852 3.749297 3.075069 3.687933 4.361286 12 H 3.765291 4.005846 3.370684 4.431746 5.125056 13 H 2.838177 3.128894 2.963183 3.112255 3.580062 14 C 3.868396 4.573708 3.524250 3.943569 4.708516 15 H 3.953007 4.773876 3.794279 3.658175 4.333992 16 H 4.666461 5.393866 4.122859 4.832172 5.679301 11 12 13 14 15 11 C 0.000000 12 H 1.081901 0.000000 13 H 1.083466 1.807694 0.000000 14 C 1.327418 2.126254 2.124208 0.000000 15 H 2.124209 3.100891 2.514929 1.083467 0.000000 16 H 2.126252 2.524030 3.100889 1.081900 1.807695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0770816 2.0947640 1.5622411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7444020080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000389 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716360390094E-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=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102651 -0.000024527 -0.000089915 2 1 -0.000008337 0.000003049 -0.000028974 3 1 -0.000007864 -0.000001484 -0.000005655 4 6 -0.000227796 0.000021487 0.000066704 5 1 -0.000020354 -0.000003775 0.000028435 6 6 -0.000101203 0.000026539 -0.000092337 7 1 -0.000007984 0.000001674 -0.000005240 8 1 -0.000008826 -0.000003638 -0.000031714 9 6 -0.000230466 -0.000022986 0.000070782 10 1 -0.000020037 0.000004623 0.000031256 11 6 0.000315930 -0.000299268 0.000030173 12 1 -0.000269108 0.000205576 -0.000342488 13 1 0.000321218 0.000197509 0.000340160 14 6 0.000316015 0.000298475 0.000030832 15 1 0.000320912 -0.000199242 0.000340372 16 1 -0.000269452 -0.000204012 -0.000342390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342488 RMS 0.000177896 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 = 0.000001011 at pt 95 Maximum DWI gradient std dev = 0.619310603 at pt 94 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.18467 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825439 1.506328 0.635622 2 1 0 -0.205141 1.117820 1.431719 3 1 0 -0.851389 2.585684 0.604847 4 6 0 -1.492576 0.735851 -0.227348 5 1 0 -2.102949 1.187175 -1.015796 6 6 0 -0.828416 -1.504263 0.635568 7 1 0 -0.858177 -2.583556 0.606055 8 1 0 -0.204606 -1.117019 1.429548 9 6 0 -1.495159 -0.732433 -0.226501 10 1 0 -2.109134 -1.182512 -1.012871 11 6 0 2.214230 -0.666322 -0.423816 12 1 0 2.941848 -1.265985 0.106619 13 1 0 1.478451 -1.258607 -0.954653 14 6 0 2.216046 0.661081 -0.422974 15 1 0 1.481881 1.256050 -0.953045 16 1 0 2.945300 1.258074 0.108221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081424 0.000000 3 H 1.080107 1.804433 0.000000 4 C 1.335450 2.134454 2.127335 0.000000 5 H 2.112125 3.097873 2.479660 1.094486 0.000000 6 C 3.010593 2.810275 4.090127 2.490751 3.405184 7 H 4.090122 3.848163 5.169245 3.480730 4.289321 8 H 2.810286 2.234841 3.848178 2.799518 3.859110 9 C 2.490750 2.799514 3.480731 1.468286 2.162705 10 H 3.405182 3.859110 4.289317 2.162707 2.369697 11 C 3.883607 3.532637 4.586034 3.968010 4.735391 12 H 4.707230 4.164368 5.428834 4.876782 5.720821 13 H 3.934685 3.765190 4.758021 3.651552 4.337282 14 C 3.329519 3.083933 3.764262 3.714531 4.391120 15 H 2.812512 2.924422 3.104690 3.105582 3.586041 16 H 3.815528 3.420029 4.052658 4.481080 5.172356 6 7 8 9 10 6 C 0.000000 7 H 1.080106 0.000000 8 H 1.081435 1.804446 0.000000 9 C 1.335452 2.127334 2.134464 0.000000 10 H 2.112134 2.479664 3.097890 1.094492 0.000000 11 C 3.328984 3.765117 3.080399 3.715222 4.393735 12 H 3.814637 4.052854 3.416506 4.481371 5.174229 13 H 2.812611 3.106627 2.921839 3.106351 3.588864 14 C 3.883036 4.586656 3.528886 3.969071 4.738564 15 H 3.934525 4.759122 3.761974 3.653040 4.341146 16 H 4.706329 5.428849 4.160395 4.877688 5.723689 11 12 13 14 15 11 C 0.000000 12 H 1.081844 0.000000 13 H 1.083494 1.807729 0.000000 14 C 1.327404 2.126227 2.124130 0.000000 15 H 2.124131 3.100815 2.514660 1.083495 0.000000 16 H 2.126224 2.524062 3.100811 1.081842 1.807730 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0887523 2.0700141 1.5467512 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6071765335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000392 0.000000 -0.000047 Rot= 1.000000 0.000001 -0.000304 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715737794590E-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=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-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=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-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 -0.000106634 -0.000020823 -0.000074440 2 1 -0.000008854 0.000002416 -0.000023766 3 1 -0.000008175 -0.000001258 -0.000004842 4 6 -0.000211085 0.000018170 0.000059793 5 1 -0.000018601 -0.000003062 0.000024070 6 6 -0.000104902 0.000023318 -0.000077391 7 1 -0.000008330 0.000001481 -0.000004310 8 1 -0.000009462 -0.000003132 -0.000027152 9 6 -0.000214413 -0.000020218 0.000064954 10 1 -0.000018199 0.000004096 0.000027595 11 6 0.000305433 -0.000277329 0.000020662 12 1 -0.000265431 0.000190875 -0.000302423 13 1 0.000314655 0.000182297 0.000298630 14 6 0.000304875 0.000276534 0.000021544 15 1 0.000314637 -0.000184330 0.000299140 16 1 -0.000265514 -0.000189035 -0.000302066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314655 RMS 0.000165697 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 = 0.000000913 at pt 115 Maximum DWI gradient std dev = 0.629660924 at pt 104 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 10.44561 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830910 1.506345 0.633112 2 1 0 -0.205511 1.117914 1.425268 3 1 0 -0.856922 2.585719 0.602358 4 6 0 -1.504104 0.735870 -0.225123 5 1 0 -2.119792 1.187195 -1.009442 6 6 0 -0.833732 -1.504258 0.632948 7 1 0 -0.863955 -2.583567 0.603800 8 1 0 -0.204029 -1.117096 1.422331 9 6 0 -1.506956 -0.732426 -0.224046 10 1 0 -2.127024 -1.182498 -1.005639 11 6 0 2.230491 -0.666340 -0.423467 12 1 0 2.981033 -1.266027 0.073820 13 1 0 1.472058 -1.258512 -0.921533 14 6 0 2.232256 0.661051 -0.422547 15 1 0 1.475383 1.255930 -0.919768 16 1 0 2.984387 1.258046 0.075569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081441 0.000000 3 H 1.080125 1.804431 0.000000 4 C 1.335436 2.134501 2.127325 0.000000 5 H 2.112121 3.097916 2.479639 1.094496 0.000000 6 C 3.010605 2.810377 4.090158 2.490755 3.405189 7 H 4.090151 3.848288 5.169291 3.480742 4.289326 8 H 2.810390 2.235013 3.848307 2.799604 3.859199 9 C 2.490754 2.799599 3.480743 1.468299 2.162719 10 H 3.405186 3.859199 4.289321 2.162723 2.369707 11 C 3.899884 3.540549 4.600035 3.994088 4.764863 12 H 4.746553 4.202814 5.463076 4.920712 5.762826 13 H 3.919824 3.737528 4.745999 3.649670 4.346331 14 C 3.348421 3.092871 3.781243 3.742320 4.422848 15 H 2.791618 2.888537 3.086236 3.103279 3.596950 16 H 3.863806 3.466522 4.098277 4.528756 5.218707 6 7 8 9 10 6 C 0.000000 7 H 1.080125 0.000000 8 H 1.081455 1.804447 0.000000 9 C 1.335439 2.127324 2.134513 0.000000 10 H 2.112132 2.479643 3.097938 1.094503 0.000000 11 C 3.347773 3.782411 3.088210 3.743347 4.426430 12 H 3.862876 4.098868 3.461976 4.529404 5.221537 13 H 2.791679 3.088587 2.884955 3.104478 3.600867 14 C 3.899092 4.600810 3.535656 3.995358 4.768856 15 H 3.919385 4.747157 3.733243 3.651292 4.350935 16 H 4.745422 5.463218 4.197745 4.921779 5.766436 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.083494 1.807702 0.000000 14 C 1.327392 2.126188 2.124055 0.000000 15 H 2.124058 3.100720 2.514445 1.083497 0.000000 16 H 2.126183 2.524076 3.100712 1.081769 1.807704 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0995845 2.0443740 1.5308689 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4593515900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000394 0.000000 -0.000051 Rot= 1.000000 0.000001 -0.000278 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715168105710E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=2.86D-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=9.11D-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 -0.000109122 -0.000016427 -0.000057626 2 1 -0.000008975 0.000001732 -0.000018161 3 1 -0.000008392 -0.000001004 -0.000003959 4 6 -0.000192929 0.000014195 0.000051398 5 1 -0.000016969 -0.000002249 0.000019108 6 6 -0.000106966 0.000019522 -0.000061245 7 1 -0.000008597 0.000001271 -0.000003273 8 1 -0.000009680 -0.000002601 -0.000022359 9 6 -0.000197167 -0.000016894 0.000057984 10 1 -0.000016512 0.000003508 0.000023515 11 6 0.000292075 -0.000250477 0.000010656 12 1 -0.000252144 0.000172663 -0.000259648 13 1 0.000298099 0.000163930 0.000254865 14 6 0.000290567 0.000249649 0.000011890 15 1 0.000298526 -0.000166428 0.000255780 16 1 -0.000251814 -0.000170389 -0.000258923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298526 RMS 0.000151012 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 = 0.000000797 at pt 123 Maximum DWI gradient std dev = 0.617944220 at pt 114 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 10.70655 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837167 1.506363 0.631129 2 1 0 -0.207619 1.118015 1.420047 3 1 0 -0.863096 2.585754 0.600267 4 6 0 -1.515527 0.735889 -0.223009 5 1 0 -2.135597 1.187213 -1.003880 6 6 0 -0.839770 -1.504245 0.630818 7 1 0 -0.870476 -2.583568 0.602055 8 1 0 -0.204792 -1.117161 1.416021 9 6 0 -1.518761 -0.732418 -0.221600 10 1 0 -2.144318 -1.182492 -0.998820 11 6 0 2.247477 -0.666363 -0.423597 12 1 0 3.018341 -1.266057 0.041397 13 1 0 1.469003 -1.258458 -0.889790 14 6 0 2.249154 0.661018 -0.422544 15 1 0 1.472152 1.255820 -0.887758 16 1 0 3.021528 1.258016 0.043399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081451 0.000000 3 H 1.080144 1.804425 0.000000 4 C 1.335422 2.134543 2.127310 0.000000 5 H 2.112115 3.097953 2.479609 1.094505 0.000000 6 C 3.010609 2.810470 4.090180 2.490756 3.405194 7 H 4.090170 3.848403 5.169328 3.480749 4.289329 8 H 2.810486 2.235181 3.848428 2.799685 3.859283 9 C 2.490754 2.799678 3.480751 1.468311 2.162737 10 H 3.405190 3.859281 4.289322 2.162741 2.369726 11 C 3.917680 3.551130 4.615217 4.020789 4.794143 12 H 4.785295 4.241615 5.496758 4.963231 5.802949 13 H 3.908434 3.714032 4.736763 3.650950 4.357460 14 C 3.369008 3.104790 3.799586 3.770708 4.454309 15 H 2.775382 2.857724 3.071860 3.104584 3.610269 16 H 3.911091 3.513140 4.142861 4.574763 5.262865 6 7 8 9 10 6 C 0.000000 7 H 1.080143 0.000000 8 H 1.081469 1.804446 0.000000 9 C 1.335425 2.127308 2.134559 0.000000 10 H 2.112129 2.479614 3.097981 1.094513 0.000000 11 C 3.368224 3.801220 3.098554 3.772230 4.459275 12 H 3.910137 4.144040 3.507185 4.575941 5.267075 13 H 2.775445 3.074847 2.852774 3.106434 3.615763 14 C 3.916552 4.616192 3.544586 4.022340 4.799293 15 H 3.907558 4.737969 3.708177 3.652727 4.363090 16 H 4.783803 5.497050 4.234937 4.964502 5.807604 11 12 13 14 15 11 C 0.000000 12 H 1.081704 0.000000 13 H 1.083483 1.807655 0.000000 14 C 1.327382 2.126149 2.123991 0.000000 15 H 2.123997 3.100628 2.514281 1.083488 0.000000 16 H 2.126141 2.524076 3.100616 1.081699 1.807658 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094158 2.0179611 1.5146670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3009365004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000394 0.000000 -0.000052 Rot= 1.000000 0.000001 -0.000252 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714652630687E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-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=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108900 -0.000011852 -0.000041441 2 1 -0.000008742 0.000001083 -0.000012711 3 1 -0.000008381 -0.000000755 -0.000003136 4 6 -0.000173336 0.000010046 0.000042026 5 1 -0.000015356 -0.000001435 0.000014031 6 6 -0.000106054 0.000015733 -0.000045998 7 1 -0.000008662 0.000001069 -0.000002244 8 1 -0.000009498 -0.000002130 -0.000017967 9 6 -0.000178931 -0.000013549 0.000050591 10 1 -0.000014890 0.000002972 0.000019601 11 6 0.000274677 -0.000224437 0.000001838 12 1 -0.000235947 0.000154981 -0.000220546 13 1 0.000278061 0.000146166 0.000215105 14 6 0.000271804 0.000223524 0.000003599 15 1 0.000279146 -0.000149403 0.000216563 16 1 -0.000234992 -0.000152012 -0.000219312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279146 RMS 0.000136351 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 = 0.000000648 at pt 127 Maximum DWI gradient std dev = 0.586468624 at pt 128 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26098 NET REACTION COORDINATE UP TO THIS POINT = 10.96753 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844178 1.506384 0.629700 2 1 0 -0.211549 1.118128 1.416200 3 1 0 -0.869833 2.585792 0.598559 4 6 0 -1.526721 0.735908 -0.221076 5 1 0 -2.150119 1.187226 -0.999308 6 6 0 -0.846453 -1.504218 0.629175 7 1 0 -0.877721 -2.583555 0.600871 8 1 0 -0.206728 -1.117205 1.410564 9 6 0 -1.530520 -0.732409 -0.219171 10 1 0 -2.161040 -1.182495 -0.992378 11 6 0 2.265064 -0.666395 -0.424200 12 1 0 3.054015 -1.266075 0.009288 13 1 0 1.468809 -1.258448 -0.859361 14 6 0 2.266593 0.660977 -0.422923 15 1 0 1.471665 1.255706 -0.856882 16 1 0 3.056921 1.257989 0.011716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081455 0.000000 3 H 1.080161 1.804415 0.000000 4 C 1.335409 2.134582 2.127292 0.000000 5 H 2.112110 3.097984 2.479576 1.094513 0.000000 6 C 3.010603 2.810553 4.090191 2.490754 3.405198 7 H 4.090178 3.848506 5.169353 3.480751 4.289331 8 H 2.810572 2.235345 3.848539 2.799760 3.859360 9 C 2.490752 2.799751 3.480754 1.468323 2.162757 10 H 3.405192 3.859356 4.289321 2.162761 2.369756 11 C 3.936885 3.564436 4.631451 4.047882 4.822914 12 H 4.823624 4.281090 5.529982 5.004412 5.841143 13 H 3.900194 3.694576 4.730006 3.654869 4.370074 14 C 3.391109 3.119703 3.819097 3.799419 4.485142 15 H 2.763312 2.831790 3.061054 3.108819 3.625230 16 H 3.957547 3.560201 4.186508 4.619149 5.304756 6 7 8 9 10 6 C 0.000000 7 H 1.080160 0.000000 8 H 1.081478 1.804443 0.000000 9 C 1.335413 2.127288 2.134603 0.000000 10 H 2.112127 2.479581 3.098020 1.094524 0.000000 11 C 3.390145 3.821436 3.111165 3.801691 4.492169 12 H 3.956592 4.188588 3.552208 4.621142 5.311037 13 H 2.763437 3.065027 2.824878 3.111677 3.633079 14 C 3.935229 4.632693 3.555407 4.049827 4.829761 15 H 3.898617 4.731235 3.686329 3.656828 4.377182 16 H 4.821553 5.530458 4.271970 5.005957 5.847331 11 12 13 14 15 11 C 0.000000 12 H 1.081652 0.000000 13 H 1.083473 1.807619 0.000000 14 C 1.327373 2.126115 2.123942 0.000000 15 H 2.123951 3.100558 2.514157 1.083482 0.000000 16 H 2.126103 2.524066 3.100537 1.081644 1.807624 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1181973 1.9910484 1.4982881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1336014561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000390 0.000000 -0.000051 Rot= 1.000000 0.000002 -0.000229 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714190400619E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-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=8.44D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105837 -0.000007509 -0.000027060 2 1 -0.000008334 0.000000526 -0.000007743 3 1 -0.000008088 -0.000000540 -0.000002461 4 6 -0.000152540 0.000006113 0.000032144 5 1 -0.000013614 -0.000000702 0.000009187 6 6 -0.000101854 0.000012458 -0.000033007 7 1 -0.000008487 0.000000917 -0.000001276 8 1 -0.000009042 -0.000001798 -0.000014456 9 6 -0.000160207 -0.000010646 0.000043586 10 1 -0.000013253 0.000002598 0.000016363 11 6 0.000253559 -0.000203237 -0.000004950 12 1 -0.000222625 0.000140783 -0.000188556 13 1 0.000260135 0.000131512 0.000182510 14 6 0.000248661 0.000202158 -0.000002401 15 1 0.000262234 -0.000135966 0.000184729 16 1 -0.000220710 -0.000136668 -0.000186610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262234 RMS 0.000123495 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 = 0.000000466 at pt 158 Maximum DWI gradient std dev = 0.583038299 at pt 163 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 11.22856 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851898 1.506417 0.628834 2 1 0 -0.217447 1.118266 1.413914 3 1 0 -0.877001 2.585839 0.597163 4 6 0 -1.537531 0.735926 -0.219421 5 1 0 -2.163010 1.187227 -0.996004 6 6 0 -0.853655 -1.504174 0.627984 7 1 0 -0.885666 -2.583522 0.600303 8 1 0 -0.209516 -1.117222 1.405775 9 6 0 -1.542204 -0.732399 -0.216741 10 1 0 -2.177350 -1.182507 -0.986157 11 6 0 2.283103 -0.666443 -0.425257 12 1 0 3.088321 -1.266074 -0.022806 13 1 0 1.470949 -1.258498 -0.829962 14 6 0 2.284381 0.660922 -0.423603 15 1 0 1.473312 1.255561 -0.826735 16 1 0 3.090753 1.257974 -0.019664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081453 0.000000 3 H 1.080178 1.804401 0.000000 4 C 1.335397 2.134617 2.127272 0.000000 5 H 2.112107 3.098012 2.479540 1.094522 0.000000 6 C 3.010592 2.810630 4.090196 2.490749 3.405200 7 H 4.090178 3.848599 5.169369 3.480749 4.289330 8 H 2.810653 2.235517 3.848642 2.799829 3.859426 9 C 2.490746 2.799818 3.480752 1.468335 2.162780 10 H 3.405192 3.859420 4.289317 2.162785 2.369798 11 C 3.957355 3.580570 4.648541 4.075076 4.850748 12 H 4.861756 4.321730 5.562857 5.044321 5.877268 13 H 3.894671 3.678950 4.725302 3.660797 4.383469 14 C 3.414489 3.137639 3.839480 3.828097 4.514856 15 H 2.754671 2.810342 3.053047 3.115128 3.640901 16 H 4.003345 3.608164 4.229275 4.661914 5.344181 6 7 8 9 10 6 C 0.000000 7 H 1.080177 0.000000 8 H 1.081483 1.804439 0.000000 9 C 1.335402 2.127266 2.134644 0.000000 10 H 2.112129 2.479546 3.098059 1.094535 0.000000 11 C 3.413262 3.842924 3.125545 3.831554 4.525104 12 H 4.002424 4.232790 3.597045 4.665210 5.353720 13 H 2.754949 3.058591 2.800436 3.119601 3.652431 14 C 3.954838 4.650161 3.567625 4.077608 4.860220 15 H 3.891930 4.726497 3.666894 3.662979 4.392826 16 H 4.858731 5.563574 4.308737 5.046258 5.885827 11 12 13 14 15 11 C 0.000000 12 H 1.081620 0.000000 13 H 1.083472 1.807610 0.000000 14 C 1.327366 2.126093 2.123905 0.000000 15 H 2.123922 3.100516 2.514062 1.083487 0.000000 16 H 2.126073 2.524052 3.100481 1.081607 1.807619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259413 1.9639480 1.4818902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9596952750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000383 0.000000 -0.000048 Rot= 1.000000 0.000004 -0.000208 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713779483423E-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=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100567 -0.000003570 -0.000014698 2 1 -0.000008035 0.000000131 -0.000003381 3 1 -0.000007506 -0.000000420 -0.000001966 4 6 -0.000130753 0.000002529 0.000021855 5 1 -0.000011558 -0.000000139 0.000004720 6 6 -0.000094665 0.000010020 -0.000022805 7 1 -0.000008107 0.000000874 -0.000000348 8 1 -0.000008463 -0.000001675 -0.000012164 9 6 -0.000141795 -0.000008410 0.000037698 10 1 -0.000011545 0.000002504 0.000014208 11 6 0.000230046 -0.000188513 -0.000009722 12 1 -0.000215465 0.000131443 -0.000164197 13 1 0.000247341 0.000120781 0.000157291 14 6 0.000221912 0.000187132 -0.000005965 15 1 0.000251122 -0.000127331 0.000160656 16 1 -0.000211962 -0.000125357 -0.000161183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251122 RMS 0.000113262 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 = 0.000000429 at pt 173 Maximum DWI gradient std dev = 0.622461315 at pt 156 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 11.48963 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001466 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334020 1.405857 0.509292 2 1 0 -0.049758 1.044642 1.493554 3 1 0 -0.231191 2.477800 0.401200 4 6 0 -1.234380 0.701063 -0.283139 5 1 0 -1.823534 1.227505 -1.033316 6 6 0 -0.337369 -1.405043 0.509509 7 1 0 -0.237496 -2.477326 0.402012 8 1 0 -0.051603 -1.044162 1.493429 9 6 0 -1.236190 -0.698286 -0.282868 10 1 0 -1.826937 -1.223478 -1.032670 11 6 0 1.465881 -0.699871 -0.243621 12 1 0 2.019985 -1.247051 0.509451 13 1 0 1.327061 -1.241525 -1.172042 14 6 0 1.467777 0.696507 -0.242933 15 1 0 1.331120 1.239477 -1.170917 16 1 0 2.022544 1.241407 0.511283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086302 0.000000 3 H 1.082275 1.811104 0.000000 4 C 1.391161 2.162871 2.152093 0.000000 5 H 2.151767 3.092700 2.481256 1.089500 0.000000 6 C 2.810902 2.655565 3.885805 2.422520 3.394010 7 H 3.885864 3.692015 4.955131 3.400789 4.278020 8 H 2.655350 2.088805 3.691807 2.756985 3.832056 9 C 2.422570 2.757008 3.400808 1.399350 2.148677 10 H 3.394091 3.832042 4.278067 2.148670 2.450985 11 C 2.870647 2.891067 3.659706 3.042300 3.893411 12 H 3.546725 3.241011 4.353622 3.874821 4.824541 13 H 3.548901 3.771948 4.328581 3.335382 4.005196 14 C 2.077376 2.332273 2.544485 2.702460 3.426280 15 H 2.371386 3.007356 2.538860 2.767640 3.157677 16 H 2.362295 2.301740 2.572957 3.395678 4.144671 6 7 8 9 10 6 C 0.000000 7 H 1.082276 0.000000 8 H 1.086277 1.810996 0.000000 9 C 1.391132 2.152077 2.162894 0.000000 10 H 2.151766 2.481284 3.092757 1.089501 0.000000 11 C 2.077542 2.545129 2.332088 2.702357 3.426283 12 H 2.362642 2.573196 2.302358 3.395819 4.144575 13 H 2.371640 2.540214 3.007391 2.766946 3.157127 14 C 2.870755 3.660209 2.890225 3.042775 3.894249 15 H 3.549813 4.330045 3.771694 3.336861 4.007317 16 H 3.545827 4.353010 3.238907 3.874588 4.824723 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.083801 1.818679 0.000000 14 C 1.396380 2.156023 2.153836 0.000000 15 H 2.153860 3.079122 2.481005 1.083810 0.000000 16 H 2.155995 2.488460 3.079323 1.083293 1.818754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149387 3.9047988 2.4736244 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644036865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.002163 0.000004 0.000323 Rot= 0.999953 -0.000005 0.009717 -0.000010 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111542591048 A.U. after 17 cycles NFock= 16 Conv=0.52D-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=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-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=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-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 0.015864901 -0.003704108 -0.003228202 2 1 -0.001152403 0.000419211 0.000482261 3 1 0.000257130 -0.000203135 -0.000169364 4 6 -0.002156366 -0.005678161 -0.002606017 5 1 -0.000443555 0.000181349 0.000567507 6 6 0.015878152 0.003653156 -0.003210521 7 1 0.000276646 0.000208681 -0.000186998 8 1 -0.001159064 -0.000410390 0.000498653 9 6 -0.002144001 0.005702501 -0.002622949 10 1 -0.000440311 -0.000181974 0.000565828 11 6 -0.014035838 -0.008209805 0.005658514 12 1 0.000767057 0.000319173 -0.000467810 13 1 0.000873173 0.000320420 -0.000237672 14 6 -0.014056653 0.008227047 0.005667795 15 1 0.000866800 -0.000325133 -0.000229780 16 1 0.000804332 -0.000318832 -0.000481245 ------------------------------------------------------------------- Cartesian Forces: Max 0.015878152 RMS 0.005086160 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 = 0.000023823 at pt 41 Maximum DWI gradient std dev = 0.029052151 at pt 31 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 0.26120 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316740 1.401818 0.505501 2 1 0 -0.064522 1.049661 1.502127 3 1 0 -0.228292 2.475554 0.399102 4 6 0 -1.236675 0.694919 -0.285928 5 1 0 -1.829919 1.230292 -1.025992 6 6 0 -0.320082 -1.401046 0.505730 7 1 0 -0.234401 -2.475040 0.399752 8 1 0 -0.066472 -1.049137 1.502087 9 6 0 -1.238463 -0.692124 -0.285668 10 1 0 -1.833275 -1.226252 -1.025374 11 6 0 1.450462 -0.708538 -0.237373 12 1 0 2.031541 -1.243782 0.504217 13 1 0 1.338616 -1.238211 -1.176573 14 6 0 1.452352 0.705198 -0.236679 15 1 0 1.342602 1.236117 -1.175424 16 1 0 2.034380 1.238097 0.505879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086688 0.000000 3 H 1.082614 1.810153 0.000000 4 C 1.404403 2.167239 2.157954 0.000000 5 H 2.159769 3.088793 2.479270 1.089154 0.000000 6 C 2.802866 2.657835 3.879152 2.420730 3.398488 7 H 3.879174 3.696973 4.950598 3.394606 4.278774 8 H 2.657630 2.098799 3.696783 2.758279 3.833631 9 C 2.420768 2.758291 3.394634 1.387044 2.143265 10 H 3.398561 3.833606 4.278840 2.143271 2.456547 11 C 2.851046 2.900396 3.655373 3.031955 3.891256 12 H 3.537460 3.263310 4.353316 3.881253 4.834610 13 H 3.541092 3.791911 4.327817 3.341012 4.019427 14 C 2.041028 2.333025 2.522487 2.689497 3.416437 15 H 2.367779 3.030518 2.546182 2.781504 3.176043 16 H 2.356813 2.330967 2.581159 3.409076 4.156861 6 7 8 9 10 6 C 0.000000 7 H 1.082606 0.000000 8 H 1.086685 1.810122 0.000000 9 C 1.404388 2.157946 2.167277 0.000000 10 H 2.159766 2.479285 3.088855 1.089155 0.000000 11 C 2.041223 2.522939 2.332984 2.689408 3.416417 12 H 2.356876 2.580969 2.331370 3.408983 4.156532 13 H 2.368108 2.547338 3.030716 2.780873 3.175515 14 C 2.851132 3.655693 2.899624 3.032391 3.892029 15 H 3.541952 4.329065 3.791693 3.342405 4.021439 16 H 3.536745 4.352702 3.261510 3.881211 4.834926 11 12 13 14 15 11 C 0.000000 12 H 1.083556 0.000000 13 H 1.084048 1.818029 0.000000 14 C 1.413737 2.164003 2.161753 0.000000 15 H 2.161771 3.073390 2.474331 1.084049 0.000000 16 H 2.163971 2.481882 3.073570 1.083573 1.818059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4258777 3.9385241 2.4886640 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404506409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000204 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107279046658 A.U. after 14 cycles NFock= 13 Conv=0.53D-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=3.64D-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=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-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 0.032949145 -0.007910362 -0.007428359 2 1 -0.002355419 0.000871599 0.001118948 3 1 0.000490919 -0.000407910 -0.000356668 4 6 -0.004061241 -0.010449691 -0.005165786 5 1 -0.001044588 0.000455271 0.001256021 6 6 0.032960206 0.007834759 -0.007429085 7 1 0.000502836 0.000408646 -0.000365284 8 1 -0.002363263 -0.000866603 0.001122694 9 6 -0.004026788 0.010465946 -0.005175145 10 1 -0.001040709 -0.000451830 0.001252807 11 6 -0.029541225 -0.016260742 0.012086884 12 1 0.001750189 0.000641577 -0.000951319 13 1 0.001771895 0.000636572 -0.000544804 14 6 -0.029518221 0.016323068 0.012085990 15 1 0.001770000 -0.000643611 -0.000546180 16 1 0.001756266 -0.000646687 -0.000960714 ------------------------------------------------------------------- Cartesian Forces: Max 0.032960206 RMS 0.010524530 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 = 0.000013509 at pt 17 Maximum DWI gradient std dev = 0.010503975 at pt 13 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52237 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299371 1.397701 0.501478 2 1 0 -0.079011 1.054983 1.509648 3 1 0 -0.225265 2.473208 0.396890 4 6 0 -1.238785 0.689572 -0.288651 5 1 0 -1.836857 1.233368 -1.017964 6 6 0 -0.302707 -1.396970 0.501704 7 1 0 -0.231315 -2.472689 0.397498 8 1 0 -0.080998 -1.054426 1.509631 9 6 0 -1.240556 -0.686770 -0.288395 10 1 0 -1.840194 -1.229305 -1.017363 11 6 0 1.434860 -0.717041 -0.230947 12 1 0 2.042876 -1.239925 0.498603 13 1 0 1.349528 -1.234376 -1.180388 14 6 0 1.436763 0.713735 -0.230255 15 1 0 1.353510 1.232237 -1.179248 16 1 0 2.045736 1.234217 0.500231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087392 0.000000 3 H 1.083118 1.808586 0.000000 4 C 1.417127 2.170825 2.162995 0.000000 5 H 2.167849 3.083936 2.477144 1.088715 0.000000 6 C 2.794673 2.660463 3.872371 2.419620 3.403187 7 H 3.872385 3.701965 4.945901 3.389055 4.279738 8 H 2.660261 2.109410 3.701784 2.759676 3.834810 9 C 2.419659 2.759683 3.389084 1.376343 2.138872 10 H 3.403259 3.834778 4.279802 2.138879 2.462675 11 C 2.831278 2.908873 3.650737 3.021633 3.889424 12 H 3.527492 3.284999 4.352259 3.887419 4.844530 13 H 3.532049 3.810273 4.325963 3.346063 4.033508 14 C 2.004346 2.332656 2.500278 2.676294 3.406917 15 H 2.363098 3.051835 2.552792 2.794216 3.194441 16 H 2.350799 2.359152 2.589058 3.421557 4.168865 6 7 8 9 10 6 C 0.000000 7 H 1.083110 0.000000 8 H 1.087386 1.808565 0.000000 9 C 1.417110 2.162990 2.170862 0.000000 10 H 2.167843 2.477161 3.083999 1.088717 0.000000 11 C 2.004549 2.500676 2.332651 2.676204 3.406881 12 H 2.350836 2.588798 2.359539 3.421443 4.168512 13 H 2.363419 2.553862 3.052046 2.793575 3.193889 14 C 2.831359 3.651008 2.908125 3.022057 3.890165 15 H 3.532900 4.327156 3.810080 3.347444 4.035485 16 H 3.526802 4.351629 3.283257 3.887395 4.844841 11 12 13 14 15 11 C 0.000000 12 H 1.084128 0.000000 13 H 1.084599 1.816528 0.000000 14 C 1.430778 2.171496 2.169216 0.000000 15 H 2.169235 3.066268 2.466617 1.084603 0.000000 16 H 2.171451 2.474145 3.066454 1.084140 1.816544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371121 3.9733554 2.5035543 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268225233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100354589162 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=2.87D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.65D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.20D-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=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-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 0.046293631 -0.011492035 -0.011346733 2 1 -0.003172508 0.001237298 0.001419074 3 1 0.000732260 -0.000573881 -0.000529344 4 6 -0.005000681 -0.012400760 -0.006877922 5 1 -0.001587963 0.000718266 0.001899736 6 6 0.046311041 0.011383982 -0.011356515 7 1 0.000742850 0.000574222 -0.000536503 8 1 -0.003180071 -0.001230043 0.001423683 9 6 -0.004962269 0.012418215 -0.006887966 10 1 -0.001584321 -0.000712843 0.001896080 11 6 -0.042002850 -0.021910173 0.017457345 12 1 0.002363271 0.000975389 -0.001332515 13 1 0.002324606 0.000961446 -0.000667654 14 6 -0.041966006 0.022001290 0.017446087 15 1 0.002325072 -0.000971474 -0.000669882 16 1 0.002363939 -0.000978899 -0.001336973 ------------------------------------------------------------------- Cartesian Forces: Max 0.046311041 RMS 0.014741695 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 = 0.000021064 at pt 28 Maximum DWI gradient std dev = 0.006489273 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78355 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281909 1.393307 0.497001 2 1 0 -0.092759 1.060411 1.515907 3 1 0 -0.221749 2.470640 0.394400 4 6 0 -1.240536 0.685231 -0.291172 5 1 0 -1.844243 1.236778 -1.009178 6 6 0 -0.285239 -1.392616 0.497223 7 1 0 -0.227759 -2.470122 0.394980 8 1 0 -0.094776 -1.059822 1.515909 9 6 0 -1.242294 -0.682423 -0.290920 10 1 0 -1.847567 -1.232689 -1.008593 11 6 0 1.418903 -0.725091 -0.224268 12 1 0 2.053279 -1.235523 0.492896 13 1 0 1.359468 -1.230019 -1.183341 14 6 0 1.420820 0.721820 -0.223581 15 1 0 1.363454 1.227837 -1.182213 16 1 0 2.056135 1.229801 0.494509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088469 0.000000 3 H 1.083879 1.806422 0.000000 4 C 1.428830 2.173404 2.166938 0.000000 5 H 2.175768 3.078126 2.474861 1.088209 0.000000 6 C 2.785925 2.663101 3.865146 2.419010 3.407852 7 H 3.865155 3.706665 4.940766 3.384195 4.280863 8 H 2.662899 2.120235 3.706490 2.761072 3.835501 9 C 2.419052 2.761073 3.384225 1.367655 2.135783 10 H 3.407925 3.835461 4.280925 2.135789 2.469469 11 C 2.810801 2.915707 3.645159 3.010997 3.887561 12 H 3.516229 3.305048 4.349839 3.892721 4.853780 13 H 3.521294 3.826353 4.322545 3.350249 4.047120 14 C 1.967085 2.330533 2.477561 2.662466 3.397496 15 H 2.356770 3.070576 2.557956 2.805199 3.212373 16 H 2.343756 2.385307 2.595854 3.432476 4.180200 6 7 8 9 10 6 C 0.000000 7 H 1.083871 0.000000 8 H 1.088461 1.806408 0.000000 9 C 1.428811 2.166936 2.173444 0.000000 10 H 2.175759 2.474881 3.078192 1.088210 0.000000 11 C 1.967292 2.477921 2.330554 2.662374 3.397447 12 H 2.343793 2.595565 2.385701 3.432360 4.179842 13 H 2.357073 2.558953 3.070789 2.804540 3.211793 14 C 2.810878 3.645397 2.914979 3.011413 3.888277 15 H 3.522140 4.323702 3.826184 3.351629 4.049072 16 H 3.515553 4.349196 3.303339 3.892703 4.854077 11 12 13 14 15 11 C 0.000000 12 H 1.085034 0.000000 13 H 1.085498 1.814160 0.000000 14 C 1.446912 2.178195 2.175909 0.000000 15 H 2.175927 3.057775 2.457860 1.085504 0.000000 16 H 2.178144 2.465326 3.057981 1.085046 1.814169 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4497800 4.0106146 2.5189119 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4344828644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.915794786769E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=2.51D-03 Max=2.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.67D-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=2.50D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.84D-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 0.054813152 -0.014319895 -0.014760792 2 1 -0.003502634 0.001460208 0.001367264 3 1 0.001003116 -0.000722453 -0.000698527 4 6 -0.004822190 -0.011831851 -0.007520439 5 1 -0.001977429 0.000931033 0.002430180 6 6 0.054837783 0.014191478 -0.014776111 7 1 0.001013018 0.000721923 -0.000704913 8 1 -0.003510158 -0.001452159 0.001371829 9 6 -0.004786542 0.011848810 -0.007530895 10 1 -0.001974333 -0.000924264 0.002426428 11 6 -0.050547523 -0.024421246 0.021344766 12 1 0.002522782 0.001268836 -0.001556359 13 1 0.002456676 0.001248594 -0.000578327 14 6 -0.050503434 0.024532340 0.021326164 15 1 0.002458068 -0.001260022 -0.000581257 16 1 0.002519646 -0.001271332 -0.001559011 ------------------------------------------------------------------- Cartesian Forces: Max 0.054837783 RMS 0.017442225 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 = 0.000018797 at pt 45 Maximum DWI gradient std dev = 0.004524124 at pt 35 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 1.04472 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264408 1.388628 0.492051 2 1 0 -0.105463 1.065827 1.520785 3 1 0 -0.217602 2.467832 0.391570 4 6 0 -1.241899 0.681817 -0.293471 5 1 0 -1.851948 1.240488 -0.999648 6 6 0 -0.267728 -1.387978 0.492268 7 1 0 -0.223576 -2.467317 0.392129 8 1 0 -0.107507 -1.065209 1.520803 9 6 0 -1.243647 -0.679003 -0.293223 10 1 0 -1.855261 -1.236373 -0.999076 11 6 0 1.402614 -0.732613 -0.217340 12 1 0 2.062424 -1.230631 0.487256 13 1 0 1.368169 -1.225187 -1.185341 14 6 0 1.404545 0.729377 -0.216660 15 1 0 1.372162 1.222963 -1.184225 16 1 0 2.065264 1.224902 0.488862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089843 0.000000 3 H 1.084882 1.803696 0.000000 4 C 1.439485 2.174966 2.169866 0.000000 5 H 2.183437 3.071368 2.472439 1.087639 0.000000 6 C 2.776608 2.665584 3.857451 2.418769 3.412389 7 H 3.857456 3.710920 4.935153 3.379951 4.282109 8 H 2.665383 2.131037 3.710750 2.762342 3.835621 9 C 2.418814 2.762340 3.379983 1.360821 2.133896 10 H 3.412463 3.835573 4.282168 2.133903 2.476863 11 C 2.789599 2.920575 3.638505 2.999976 3.885525 12 H 3.503525 3.322896 4.345838 3.896863 4.862060 13 H 3.508701 3.839721 4.317374 3.353290 4.059950 14 C 1.929323 2.326378 2.454288 2.647985 3.388075 15 H 2.348554 3.086283 2.561284 2.814177 3.229436 16 H 2.335420 2.408781 2.601118 3.441557 4.190520 6 7 8 9 10 6 C 0.000000 7 H 1.084873 0.000000 8 H 1.089833 1.803687 0.000000 9 C 1.439464 2.169865 2.175008 0.000000 10 H 2.183427 2.472463 3.071439 1.087641 0.000000 11 C 1.929531 2.454617 2.326419 2.647891 3.388013 12 H 2.335465 2.600815 2.409188 3.441445 4.190164 13 H 2.348837 2.562216 3.086492 2.813499 3.228827 14 C 2.789673 3.638716 2.919867 3.000386 3.886217 15 H 3.509542 4.318499 3.839574 3.354671 4.061880 16 H 3.502858 4.345185 3.321212 3.896845 4.862340 11 12 13 14 15 11 C 0.000000 12 H 1.086199 0.000000 13 H 1.086666 1.810967 0.000000 14 C 1.461992 2.184019 2.181740 0.000000 15 H 2.181759 3.048022 2.448154 1.086672 0.000000 16 H 2.183963 2.455536 3.048252 1.086212 1.810970 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4642377 4.0506051 2.5348915 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670973113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817036041780E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-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=6.87D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.91D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-09 Max=5.87D-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 0.059512149 -0.016417007 -0.017599567 2 1 -0.003462615 0.001559066 0.001103249 3 1 0.001283111 -0.000847071 -0.000860804 4 6 -0.003931612 -0.010015922 -0.007423943 5 1 -0.002220908 0.001089281 0.002846928 6 6 0.059543930 0.016277734 -0.017618970 7 1 0.001292425 0.000845630 -0.000866610 8 1 -0.003470054 -0.001551254 0.001107523 9 6 -0.003901536 0.010030944 -0.007434432 10 1 -0.002218459 -0.001081664 0.002843246 11 6 -0.055870080 -0.024660258 0.023968606 12 1 0.002353967 0.001497272 -0.001635896 13 1 0.002281590 0.001473159 -0.000365887 14 6 -0.055823463 0.024783454 0.023943450 15 1 0.002283068 -0.001484957 -0.000369270 16 1 0.002348488 -0.001498406 -0.001637623 ------------------------------------------------------------------- Cartesian Forces: Max 0.059543930 RMS 0.018981136 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 = 0.000013980 at pt 45 Maximum DWI gradient std dev = 0.003299723 at pt 35 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 1.30588 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.246919 1.383693 0.486636 2 1 0 -0.116908 1.071140 1.524259 3 1 0 -0.212739 2.464791 0.388355 4 6 0 -1.242870 0.679192 -0.295548 5 1 0 -1.859865 1.244455 -0.989376 6 6 0 -0.250230 -1.383084 0.486846 7 1 0 -0.218683 -2.464282 0.388895 8 1 0 -0.118977 -1.070496 1.524292 9 6 0 -1.244610 -0.676374 -0.295303 10 1 0 -1.863171 -1.240313 -0.988816 11 6 0 1.386042 -0.739577 -0.210180 12 1 0 2.070109 -1.225324 0.481832 13 1 0 1.375449 -1.219944 -1.186375 14 6 0 1.387986 0.736378 -0.209508 15 1 0 1.379447 1.217680 -1.185271 16 1 0 2.072927 1.219593 0.483433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091446 0.000000 3 H 1.086094 1.800479 0.000000 4 C 1.449156 2.175572 2.171925 0.000000 5 H 2.190797 3.063707 2.469896 1.087016 0.000000 6 C 2.766779 2.667811 3.849318 2.418772 3.416741 7 H 3.849320 3.714650 4.929077 3.376218 4.283438 8 H 2.667610 2.141637 3.714485 2.763397 3.835130 9 C 2.418820 2.763390 3.376250 1.355567 2.133041 10 H 3.416817 3.835075 4.283494 2.133048 2.484771 11 C 2.767741 2.923326 3.630746 2.988539 3.883225 12 H 3.489357 3.338180 4.340171 3.899658 4.869185 13 H 3.494276 3.850160 4.310381 3.354979 4.071772 14 C 1.891177 2.320069 2.430468 2.632884 3.378590 15 H 2.338354 3.098726 2.562546 2.821014 3.245340 16 H 2.325645 2.429143 2.604578 3.448674 4.199600 6 7 8 9 10 6 C 0.000000 7 H 1.086084 0.000000 8 H 1.091436 1.800475 0.000000 9 C 1.449133 2.171927 2.175616 0.000000 10 H 2.190786 2.469925 3.063783 1.087017 0.000000 11 C 1.891384 2.430769 2.320125 2.632787 3.378519 12 H 2.325701 2.604270 2.429566 3.448571 4.199252 13 H 2.338614 2.563417 3.098929 2.820317 3.244704 14 C 2.767812 3.630936 2.922635 2.988945 3.883896 15 H 3.495110 4.311480 3.850033 3.356360 4.073683 16 H 3.488696 4.339511 3.336516 3.899638 4.869448 11 12 13 14 15 11 C 0.000000 12 H 1.087557 0.000000 13 H 1.088035 1.807068 0.000000 14 C 1.475956 2.188954 2.186691 0.000000 15 H 2.186709 3.037188 2.437627 1.088043 0.000000 16 H 2.188894 2.444920 3.037445 1.087570 1.807067 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4806646 4.0934240 2.5515593 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263847212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712621629552E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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=2.01D-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=2.05D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.70D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=3.98D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-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 0.061456981 -0.017798645 -0.019809933 2 1 -0.003186829 0.001568917 0.000745622 3 1 0.001546581 -0.000939182 -0.001009851 4 6 -0.002724047 -0.007917354 -0.006928802 5 1 -0.002348604 0.001196730 0.003167140 6 6 0.061495438 0.017655456 -0.019832472 7 1 0.001555306 0.000936882 -0.001015176 8 1 -0.003194072 -0.001561964 0.000749461 9 6 -0.002699891 0.007929771 -0.006939183 10 1 -0.002346784 -0.001188641 0.003163625 11 6 -0.058715190 -0.023548441 0.025582586 12 1 0.001993417 0.001655217 -0.001601856 13 1 0.001924243 0.001631656 -0.000108030 14 6 -0.058668521 0.023677565 0.025551712 15 1 0.001925346 -0.001643124 -0.000111712 16 1 0.001986625 -0.001654843 -0.001603130 ------------------------------------------------------------------- Cartesian Forces: Max 0.061495438 RMS 0.019696432 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 = 0.000010173 at pt 45 Maximum DWI gradient std dev = 0.002473039 at pt 47 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 1.56705 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229492 1.378548 0.480782 2 1 0 -0.126977 1.076297 1.526385 3 1 0 -0.207134 2.461547 0.384723 4 6 0 -1.243464 0.677200 -0.297415 5 1 0 -1.867920 1.248641 -0.978349 6 6 0 -0.232791 -1.377980 0.480985 7 1 0 -0.213049 -2.461047 0.385245 8 1 0 -0.129070 -1.075632 1.526431 9 6 0 -1.245197 -0.674380 -0.297173 10 1 0 -1.871221 -1.244471 -0.977800 11 6 0 1.369244 -0.745984 -0.202811 12 1 0 2.076249 -1.219680 0.476749 13 1 0 1.381224 -1.214350 -1.186492 14 6 0 1.371202 0.742822 -0.202148 15 1 0 1.385224 1.212049 -1.185401 16 1 0 2.079043 1.213952 0.478346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093230 0.000000 3 H 1.087481 1.796868 0.000000 4 C 1.457950 2.175332 2.173290 0.000000 5 H 2.197813 3.055205 2.467249 1.086352 0.000000 6 C 2.756530 2.669745 3.840820 2.418911 3.420883 7 H 3.840819 3.717851 4.922598 3.372888 4.284831 8 H 2.669544 2.151930 3.717691 2.764183 3.834027 9 C 2.418963 2.764173 3.372921 1.351581 2.133024 10 H 3.420960 3.833966 4.284884 2.133031 2.493115 11 C 2.745341 2.923954 3.621936 2.976684 3.880621 12 H 3.473794 3.350739 4.332867 3.901022 4.875077 13 H 3.478121 3.857647 4.301606 3.355205 4.082472 14 C 1.852771 2.311617 2.406154 2.617223 3.369013 15 H 2.326197 3.107888 2.561667 2.825700 3.259932 16 H 2.314396 2.446193 2.606120 3.453832 4.207336 6 7 8 9 10 6 C 0.000000 7 H 1.087470 0.000000 8 H 1.093219 1.796868 0.000000 9 C 1.457927 2.173294 2.175379 0.000000 10 H 2.197801 2.467282 3.055285 1.086353 0.000000 11 C 1.852974 2.406429 2.311685 2.617124 3.368933 12 H 2.314463 2.605811 2.446633 3.453739 4.206999 13 H 2.326434 2.562482 3.108082 2.824985 3.259272 14 C 2.745408 3.622107 2.923281 2.977085 3.881272 15 H 3.478946 4.302678 3.857538 3.356587 4.084363 16 H 3.473139 4.332201 3.349095 3.900999 4.875324 11 12 13 14 15 11 C 0.000000 12 H 1.089056 0.000000 13 H 1.089559 1.802625 0.000000 14 C 1.488808 2.193036 2.190789 0.000000 15 H 2.190806 3.025485 2.426402 1.089567 0.000000 16 H 2.192975 2.433633 3.025770 1.089070 1.802620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4990977 4.1390272 2.5689152 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125122833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000027 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606341792460E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.88D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-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 0.061337709 -0.018482482 -0.021359548 2 1 -0.002778141 0.001520940 0.000370793 3 1 0.001772568 -0.000993614 -0.001141131 4 6 -0.001445361 -0.006005730 -0.006247453 5 1 -0.002387786 0.001258711 0.003405799 6 6 0.061382111 0.018340611 -0.021384512 7 1 0.001780665 0.000990586 -0.001146026 8 1 -0.002785066 -0.001515177 0.000374100 9 6 -0.001426286 0.006015407 -0.006257689 10 1 -0.002386521 -0.001250443 0.003402495 11 6 -0.059573904 -0.021677662 0.026351705 12 1 0.001542491 0.001745930 -0.001484497 13 1 0.001480096 0.001729109 0.000144679 14 6 -0.059528312 0.021807741 0.026316096 15 1 0.001480611 -0.001739813 0.000140802 16 1 0.001535125 -0.001744114 -0.001485613 ------------------------------------------------------------------- Cartesian Forces: Max 0.061382111 RMS 0.019788426 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= -0.0038817164 Current lowest Hessian eigenvalue = 0.0003155723 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007925 at pt 45 Maximum DWI gradient std dev = 0.001965329 at pt 47 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 1.82823 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212168 1.373251 0.474521 2 1 0 -0.135639 1.081289 1.527265 3 1 0 -0.200789 2.458148 0.380641 4 6 0 -1.243702 0.675695 -0.299093 5 1 0 -1.876073 1.253015 -0.966526 6 6 0 -0.215453 -1.372722 0.474718 7 1 0 -0.206678 -2.457659 0.381147 8 1 0 -0.137755 -1.080606 1.527321 9 6 0 -1.245431 -0.672872 -0.298853 10 1 0 -1.879371 -1.248816 -0.965988 11 6 0 1.352278 -0.751855 -0.195255 12 1 0 2.080846 -1.213763 0.472104 13 1 0 1.385492 -1.208452 -1.185779 14 6 0 1.354249 0.748730 -0.194603 15 1 0 1.389493 1.206116 -1.184702 16 1 0 2.083615 1.208043 0.473697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095156 0.000000 3 H 1.089011 1.792967 0.000000 4 C 1.465990 2.174372 2.174131 0.000000 5 H 2.204463 3.045914 2.464505 1.085661 0.000000 6 C 2.745975 2.671404 3.832053 2.419109 3.424812 7 H 3.832051 3.720589 4.915810 3.369874 4.286281 8 H 2.671205 2.161896 3.720433 2.764688 3.832337 9 C 2.419165 2.764675 3.369907 1.348568 2.133668 10 H 3.424889 3.832271 4.286330 2.133675 2.501833 11 C 2.722529 2.922566 3.612173 2.964422 3.877708 12 H 3.456958 3.360571 4.324021 3.900951 4.879740 13 H 3.460390 3.862300 4.291143 3.353935 4.092028 14 C 1.814226 2.301128 2.381419 2.601077 3.359337 15 H 2.312202 3.113901 2.558688 2.828316 3.273183 16 H 2.301720 2.459911 2.605748 3.457114 4.213715 6 7 8 9 10 6 C 0.000000 7 H 1.088999 0.000000 8 H 1.095145 1.792969 0.000000 9 C 1.465966 2.174137 2.174420 0.000000 10 H 2.204452 2.464544 3.045999 1.085661 0.000000 11 C 1.814421 2.381669 2.301205 2.600974 3.359249 12 H 2.301797 2.605439 2.460367 3.457030 4.213390 13 H 2.312414 2.559449 3.114087 2.827585 3.272501 14 C 2.722593 3.612327 2.921911 2.964820 3.878340 15 H 3.461204 4.292190 3.862208 3.355317 4.093898 16 H 3.456308 4.323352 3.358946 3.900926 4.879970 11 12 13 14 15 11 C 0.000000 12 H 1.090660 0.000000 13 H 1.091202 1.797811 0.000000 14 C 1.500586 2.196320 2.194075 0.000000 15 H 2.194092 3.013103 2.414571 1.091211 0.000000 16 H 2.196259 2.421809 3.013418 1.090674 1.797804 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5194739 4.1872924 2.5869133 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246600244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501143567319E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059527262 -0.018481153 -0.022221943 2 1 -0.002308879 0.001439459 0.000024367 3 1 0.001945556 -0.001007232 -0.001251662 4 6 -0.000230393 -0.004436589 -0.005492045 5 1 -0.002358989 0.001280250 0.003571640 6 6 0.059576639 0.018344883 -0.022248699 7 1 0.001952978 0.001003641 -0.001256158 8 1 -0.002315370 -0.001435007 0.000027093 9 6 -0.000215201 0.004443678 -0.005502141 10 1 -0.002358173 -0.001272033 0.003568575 11 6 -0.058713153 -0.019369880 0.026359743 12 1 0.001070464 0.001775593 -0.001309353 13 1 0.001016738 0.001772893 0.000362292 14 6 -0.058669137 0.019496621 0.026320500 15 1 0.001016597 -0.001782593 0.000358289 16 1 0.001063061 -0.001772532 -0.001310499 ------------------------------------------------------------------- Cartesian Forces: Max 0.059576639 RMS 0.019354196 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 = 0.000006787 at pt 67 Maximum DWI gradient std dev = 0.001659186 at pt 47 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 2.08941 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194983 1.367862 0.467885 2 1 0 -0.142928 1.086148 1.527019 3 1 0 -0.193717 2.454646 0.376063 4 6 0 -1.243607 0.674553 -0.300601 5 1 0 -1.884327 1.257560 -0.953823 6 6 0 -0.198253 -1.367372 0.468074 7 1 0 -0.199581 -2.454171 0.376554 8 1 0 -0.145065 -1.085451 1.527084 9 6 0 -1.245331 -0.671729 -0.300364 10 1 0 -1.887622 -1.253333 -0.953295 11 6 0 1.335195 -0.757211 -0.187533 12 1 0 2.083963 -1.207620 0.467969 13 1 0 1.388313 -1.202264 -1.184342 14 6 0 1.337178 0.754122 -0.186893 15 1 0 1.392313 1.199896 -1.183280 16 1 0 2.086706 1.201911 0.469558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097195 0.000000 3 H 1.090657 1.788873 0.000000 4 C 1.473384 2.172809 2.174597 0.000000 5 H 2.210725 3.035858 2.461660 1.084951 0.000000 6 C 2.735236 2.672862 3.823129 2.419315 3.428543 7 H 3.823126 3.722987 4.908820 3.367112 4.287799 8 H 2.672665 2.171600 3.722836 2.764930 3.830096 9 C 2.419373 2.764915 3.367145 1.346283 2.134826 10 H 3.428621 3.830025 4.287845 2.134833 2.510896 11 C 2.699435 2.919334 3.601561 2.951771 3.874510 12 H 3.438996 3.367789 4.313753 3.899486 4.883229 13 H 3.441254 3.864325 4.279098 3.351185 4.100493 14 C 1.775649 2.288766 2.356341 2.584514 3.349586 15 H 2.296534 3.116990 2.553711 2.828989 3.285170 16 H 2.287716 2.470403 2.603539 3.458646 4.218792 6 7 8 9 10 6 C 0.000000 7 H 1.090646 0.000000 8 H 1.097183 1.788878 0.000000 9 C 1.473360 2.174606 2.172859 0.000000 10 H 2.210715 2.461705 3.035946 1.084952 0.000000 11 C 1.775832 2.356566 2.288847 2.584406 3.349489 12 H 2.287800 2.603233 2.470873 3.458571 4.218479 13 H 2.296722 2.554423 3.117166 2.828244 3.284469 14 C 2.699494 3.601700 2.918697 2.952166 3.875124 15 H 3.442054 4.280118 3.864248 3.352564 4.102341 16 H 3.438351 4.313084 3.366183 3.899459 4.883443 11 12 13 14 15 11 C 0.000000 12 H 1.092338 0.000000 13 H 1.092942 1.792788 0.000000 14 C 1.511335 2.198855 2.196581 0.000000 15 H 2.196598 3.000189 2.402164 1.092951 0.000000 16 H 2.198794 2.409533 3.000533 1.092353 1.792779 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5416759 4.2380724 2.6054821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3615323354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399611094197E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-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 0.056187852 -0.017791950 -0.022363060 2 1 -0.001829173 0.001342823 -0.000267138 3 1 0.002053983 -0.000977761 -0.001339360 4 6 0.000846603 -0.003214873 -0.004715690 5 1 -0.002276658 0.001264741 0.003667429 6 6 0.056240895 0.017665076 -0.022390928 7 1 0.002060674 0.000973799 -0.001343474 8 1 -0.001835132 -0.001339662 -0.000265011 9 6 0.000859100 0.003219693 -0.004725648 10 1 -0.002276171 -0.001256764 0.003664616 11 6 -0.056238274 -0.016779869 0.025631504 12 1 0.000623897 0.001750427 -0.001096865 13 1 0.000581271 0.001769621 0.000527990 14 6 -0.056196209 0.016899329 0.025589867 15 1 0.000580490 -0.001778222 0.000523923 16 1 0.000616850 -0.001746409 -0.001098156 ------------------------------------------------------------------- Cartesian Forces: Max 0.056240895 RMS 0.018426820 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 = 0.000006502 at pt 29 Maximum DWI gradient std dev = 0.001487722 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 2.35060 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177973 1.362450 0.460895 2 1 0 -0.148922 1.090957 1.525770 3 1 0 -0.185919 2.451107 0.370906 4 6 0 -1.243191 0.673678 -0.301960 5 1 0 -1.892729 1.262282 -0.940084 6 6 0 -0.181226 -1.361999 0.461074 7 1 0 -0.191759 -2.450647 0.371382 8 1 0 -0.151081 -1.090250 1.525841 9 6 0 -1.244912 -0.670852 -0.301726 10 1 0 -1.896023 -1.258025 -0.939566 11 6 0 1.318040 -0.762063 -0.179658 12 1 0 2.085690 -1.201263 0.464399 13 1 0 1.389782 -1.195765 -1.182287 14 6 0 1.320036 0.759010 -0.179031 15 1 0 1.393779 1.193367 -1.181240 16 1 0 2.088407 1.195570 0.465982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099323 0.000000 3 H 1.092399 1.784682 0.000000 4 C 1.480218 2.170747 2.174817 0.000000 5 H 2.216566 3.025004 2.458699 1.084231 0.000000 6 C 2.724451 2.674250 3.814175 2.419498 3.432104 7 H 3.814173 3.725238 4.901758 3.364566 4.289415 8 H 2.674056 2.181208 3.725091 2.764960 3.827340 9 C 2.419560 2.764942 3.364600 1.344531 2.136393 10 H 3.432183 3.827265 4.289459 2.136401 2.520309 11 C 2.676176 2.914471 3.590192 2.938744 3.871079 12 H 3.420059 3.372576 4.302180 3.896685 4.885636 13 H 3.420872 3.863972 4.265551 3.346990 4.107984 14 C 1.737146 2.274725 2.330992 2.567592 3.339811 15 H 2.279385 3.117421 2.546863 2.827865 3.296064 16 H 2.272521 2.477849 2.599610 3.458563 4.222667 6 7 8 9 10 6 C 0.000000 7 H 1.092387 0.000000 8 H 1.099312 1.784688 0.000000 9 C 1.480195 2.174827 2.170798 0.000000 10 H 2.216558 2.458749 3.025096 1.084231 0.000000 11 C 1.737314 2.331192 2.274807 2.567478 3.339706 12 H 2.272609 2.599305 2.478331 3.458496 4.222366 13 H 2.279547 2.547526 3.117587 2.827107 3.295346 14 C 2.676229 3.590317 2.913853 2.939136 3.871676 15 H 3.421656 4.266545 3.863908 3.348365 4.109808 16 H 3.419418 4.301512 3.370991 3.896656 4.885834 11 12 13 14 15 11 C 0.000000 12 H 1.094071 0.000000 13 H 1.094765 1.787705 0.000000 14 C 1.521075 2.200658 2.198302 0.000000 15 H 2.198320 2.986824 2.389136 1.094772 0.000000 16 H 2.200601 2.396835 2.987198 1.094085 1.787695 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5655610 4.2912273 2.6245338 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6216795383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000203 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304260596329E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051346647 -0.016392034 -0.021735016 2 1 -0.001374133 0.001244838 -0.000488539 3 1 0.002088333 -0.000902981 -0.001402467 4 6 0.001738767 -0.002287919 -0.003938459 5 1 -0.002150406 0.001213207 0.003690161 6 6 0.051401535 0.016278134 -0.021763141 7 1 0.002094225 0.000898845 -0.001406205 8 1 -0.001379486 -0.001242849 -0.000486994 9 6 0.001749593 0.002290891 -0.003948266 10 1 -0.002150115 -0.001205634 0.003687607 11 6 -0.052139744 -0.013967416 0.024149930 12 1 0.000234633 0.001674837 -0.000862834 13 1 0.000206771 0.001723369 0.000632638 14 6 -0.052100258 0.014075788 0.024107339 15 1 0.000205412 -0.001730872 0.000628571 16 1 0.000228224 -0.001670204 -0.000864325 ------------------------------------------------------------------- Cartesian Forces: Max 0.052139744 RMS 0.016999803 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 = 0.000006743 at pt 29 Maximum DWI gradient std dev = 0.001430015 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 2.61180 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161182 1.357103 0.453554 2 1 0 -0.153738 1.095868 1.523622 3 1 0 -0.177358 2.447610 0.365019 4 6 0 -1.242460 0.672996 -0.303185 5 1 0 -1.901397 1.267204 -0.925039 6 6 0 -0.164416 -1.356689 0.453723 7 1 0 -0.183176 -2.447167 0.365480 8 1 0 -0.155917 -1.095155 1.523699 9 6 0 -1.244177 -0.670170 -0.302954 10 1 0 -1.904690 -1.262917 -0.924531 11 6 0 1.300858 -0.766397 -0.171633 12 1 0 2.086129 -1.194671 0.461450 13 1 0 1.390018 -1.188884 -1.179711 14 6 0 1.302867 0.763380 -0.171021 15 1 0 1.394008 1.186458 -1.178681 16 1 0 2.088821 1.188998 0.463027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101520 0.000000 3 H 1.094215 1.780485 0.000000 4 C 1.486545 2.168262 2.174901 0.000000 5 H 2.221924 3.013239 2.455589 1.083505 0.000000 6 C 2.713793 2.675786 3.805355 2.419650 3.435535 7 H 3.805353 3.727634 4.894781 3.362233 4.291185 8 H 2.675595 2.191025 3.727491 2.764858 3.824103 9 C 2.419714 2.764838 3.362268 1.343167 2.138304 10 H 3.435613 3.824023 4.291226 2.138312 2.530123 11 C 2.652861 2.908225 3.578123 2.925342 3.867504 12 H 3.400297 3.375171 4.289392 3.892602 4.887079 13 H 3.399386 3.861513 4.250523 3.341382 4.114685 14 C 1.698835 2.259217 2.305437 2.550358 3.330118 15 H 2.260957 3.115472 2.538249 2.825084 3.306138 16 H 2.256294 2.482460 2.594086 3.456989 4.225480 6 7 8 9 10 6 C 0.000000 7 H 1.094204 0.000000 8 H 1.101509 1.780492 0.000000 9 C 1.486524 2.174913 2.168314 0.000000 10 H 2.221920 2.455644 3.013334 1.083505 0.000000 11 C 1.698983 2.305609 2.259298 2.550237 3.330003 12 H 2.256382 2.593781 2.482951 3.456928 4.225190 13 H 2.261090 2.538864 3.115626 2.824314 3.305404 14 C 2.652907 3.578235 2.907625 2.925732 3.868084 15 H 3.400150 4.251490 3.861461 3.342751 4.116483 16 H 3.399659 4.288727 3.373608 3.892571 4.887262 11 12 13 14 15 11 C 0.000000 12 H 1.095839 0.000000 13 H 1.096661 1.782698 0.000000 14 C 1.529778 2.201700 2.199178 0.000000 15 H 2.199196 2.973018 2.375345 1.096667 0.000000 16 H 2.201647 2.383671 2.973422 1.095852 1.782688 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5909753 4.3466439 2.6439617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036559246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000178 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000228 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217718133137E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044946845 -0.014238847 -0.020275693 2 1 -0.000969004 0.001156147 -0.000630698 3 1 0.002038974 -0.000780340 -0.001439007 4 6 0.002405253 -0.001589274 -0.003160781 5 1 -0.001985582 0.001123222 0.003630184 6 6 0.045000975 0.014141369 -0.020302907 7 1 0.002043976 0.000776244 -0.001442350 8 1 -0.000973707 -0.001155145 -0.000629695 9 6 0.002415254 0.001590915 -0.003170394 10 1 -0.001985345 -0.001116212 0.003627886 11 6 -0.046325925 -0.010944945 0.021868314 12 1 -0.000074533 0.001550036 -0.000619327 13 1 -0.000082495 0.001634141 0.000671471 14 6 -0.046290241 0.011038480 0.021826538 15 1 -0.000084340 -0.001640612 0.000667498 16 1 -0.000080105 -0.001545177 -0.000621040 ------------------------------------------------------------------- Cartesian Forces: Max 0.046325925 RMS 0.015042179 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 = 0.000007275 at pt 19 Maximum DWI gradient std dev = 0.001507839 at pt 36 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 2.87299 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144678 1.351948 0.445836 2 1 0 -0.157522 1.101162 1.520654 3 1 0 -0.167932 2.444270 0.358112 4 6 0 -1.241399 0.672454 -0.304282 5 1 0 -1.910564 1.272377 -0.908209 6 6 0 -0.147891 -1.351569 0.445995 7 1 0 -0.173729 -2.443846 0.358558 8 1 0 -0.159721 -1.100446 1.520735 9 6 0 -1.243112 -0.669627 -0.304056 10 1 0 -1.913855 -1.268057 -0.907711 11 6 0 1.283707 -0.770154 -0.163449 12 1 0 2.085377 -1.187777 0.459206 13 1 0 1.389149 -1.181477 -1.176703 14 6 0 1.285730 0.767170 -0.162853 15 1 0 1.393130 1.179022 -1.175692 16 1 0 2.088045 1.182126 0.460774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103763 0.000000 3 H 1.096086 1.776388 0.000000 4 C 1.492376 2.165403 2.174955 0.000000 5 H 2.226684 3.000308 2.452278 1.082782 0.000000 6 C 2.703520 2.677849 3.796910 2.419782 3.438892 7 H 3.796908 3.730658 4.888120 3.360149 4.293205 8 H 2.677662 2.201609 3.730519 2.764758 3.820407 9 C 2.419848 2.764736 3.360184 1.342082 2.140531 10 H 3.438969 3.820323 4.293243 2.140539 2.540436 11 C 2.629606 2.900890 3.565362 2.911548 3.863931 12 H 3.379872 3.375872 4.275441 3.887263 4.887712 13 H 3.376907 3.857248 4.233935 3.334361 4.120873 14 C 1.660883 2.242481 2.279737 2.532855 3.320705 15 H 2.241453 3.111408 2.527909 2.820764 3.315819 16 H 2.239222 2.484446 2.587080 3.454023 4.227427 6 7 8 9 10 6 C 0.000000 7 H 1.096075 0.000000 8 H 1.103752 1.776394 0.000000 9 C 1.492357 2.174969 2.165457 0.000000 10 H 2.226684 2.452337 3.000405 1.082781 0.000000 11 C 1.661006 2.279881 2.242555 2.532724 3.320578 12 H 2.239306 2.586774 2.484942 3.453968 4.227147 13 H 2.241556 2.528476 3.111549 2.819983 3.315070 14 C 2.629643 3.565461 2.900308 2.911935 3.864493 15 H 3.377648 4.234872 3.857206 3.335720 4.122640 16 H 3.379237 4.274780 3.374330 3.887231 4.887879 11 12 13 14 15 11 C 0.000000 12 H 1.097626 0.000000 13 H 1.098630 1.777912 0.000000 14 C 1.537326 2.201866 2.199048 0.000000 15 H 2.199067 2.958688 2.360502 1.098635 0.000000 16 H 2.201820 2.369906 2.959123 1.097639 1.777903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6177399 4.4042400 2.6636159 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2059359520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000259 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142818227363E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.72D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036893595 -0.011277181 -0.017913984 2 1 -0.000632920 0.001085480 -0.000687702 3 1 0.001893427 -0.000607147 -0.001446000 4 6 0.002793878 -0.001056079 -0.002368144 5 1 -0.001782840 0.000987147 0.003468053 6 6 0.036943231 0.011199406 -0.017938651 7 1 0.001897414 0.000603304 -0.001448908 8 1 -0.000636974 -0.001085227 -0.000687164 9 6 0.002803697 0.001057010 -0.002377489 10 1 -0.001782505 -0.000980866 0.003465996 11 6 -0.038654194 -0.007718387 0.018722625 12 1 -0.000285721 0.001372420 -0.000375927 13 1 -0.000266551 0.001495888 0.000642484 14 6 -0.038624441 0.007793409 0.018683908 15 1 -0.000268773 -0.001501423 0.000638739 16 1 -0.000290324 -0.001367755 -0.000377836 ------------------------------------------------------------------- Cartesian Forces: Max 0.038654194 RMS 0.012512115 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 = 0.000007984 at pt 19 Maximum DWI gradient std dev = 0.001811999 at pt 36 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 3.13417 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128597 1.347228 0.437653 2 1 0 -0.160474 1.107405 1.516890 3 1 0 -0.157415 2.441295 0.349577 4 6 0 -1.239967 0.672014 -0.305235 5 1 0 -1.920704 1.277876 -0.888695 6 6 0 -0.131788 -1.346883 0.437801 7 1 0 -0.163191 -2.440892 0.350007 8 1 0 -0.162695 -1.106689 1.516974 9 6 0 -1.241676 -0.669187 -0.305013 10 1 0 -1.923993 -1.273522 -0.888208 11 6 0 1.266701 -0.773181 -0.155068 12 1 0 2.083514 -1.180450 0.457839 13 1 0 1.387340 -1.173278 -1.173331 14 6 0 1.268736 0.770230 -0.154491 15 1 0 1.391308 1.170794 -1.172341 16 1 0 2.086158 1.174824 0.459396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106021 0.000000 3 H 1.097985 1.772538 0.000000 4 C 1.497645 2.162177 2.175099 0.000000 5 H 2.230618 2.985684 2.448682 1.082080 0.000000 6 C 2.694113 2.681191 3.789292 2.419940 3.442263 7 H 3.789292 3.735242 4.882191 3.358418 4.295634 8 H 2.681008 2.214096 3.735109 2.764913 3.816279 9 C 2.420006 2.764888 3.358453 1.341202 2.143086 10 H 3.442337 3.816190 4.295669 2.143095 2.551400 11 C 2.606590 2.892901 3.551849 2.897331 3.860647 12 H 3.359018 3.375108 4.260344 3.880649 4.887769 13 H 3.353549 3.851562 4.215526 3.325874 4.127024 14 C 1.623607 2.224823 2.253985 2.515147 3.311991 15 H 2.221108 3.105480 2.515741 2.815007 3.325859 16 H 2.221561 2.483987 2.578688 3.449723 4.228819 6 7 8 9 10 6 C 0.000000 7 H 1.097976 0.000000 8 H 1.106012 1.772543 0.000000 9 C 1.497630 2.175114 2.162231 0.000000 10 H 2.230624 2.448745 2.985783 1.082078 0.000000 11 C 1.623698 2.254096 2.224887 2.515005 3.311851 12 H 2.221635 2.578377 2.484484 3.449670 4.228548 13 H 2.221178 2.516258 3.105605 2.814215 3.325097 14 C 2.606615 3.551935 2.892337 2.897714 3.861189 15 H 3.354261 4.216430 3.851528 3.327219 4.128756 16 H 3.358385 4.259688 3.373591 3.880615 4.887918 11 12 13 14 15 11 C 0.000000 12 H 1.099412 0.000000 13 H 1.100677 1.773535 0.000000 14 C 1.543413 2.200901 2.197573 0.000000 15 H 2.197592 2.943635 2.344075 1.100679 0.000000 16 H 2.200864 2.355276 2.944100 1.099423 1.773527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6455646 4.4639241 2.6832081 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5261670550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825989593380E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-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=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-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 0.027130194 -0.007463701 -0.014589257 2 1 -0.000381498 0.001040692 -0.000655995 3 1 0.001632161 -0.000382152 -0.001417928 4 6 0.002817165 -0.000633466 -0.001528223 5 1 -0.001534970 0.000788162 0.003166712 6 6 0.027170104 0.007408463 -0.014609141 7 1 0.001634958 0.000378784 -0.001420324 8 1 -0.000384951 -0.001040899 -0.000655798 9 6 0.002827187 0.000634472 -0.001537183 10 1 -0.001534358 -0.000782800 0.003164869 11 6 -0.028987289 -0.004348800 0.014655024 12 1 -0.000383084 0.001131013 -0.000141703 13 1 -0.000324904 0.001292793 0.000546885 14 6 -0.028966704 0.004401891 0.014622223 15 1 -0.000327375 -0.001297471 0.000543565 16 1 -0.000386637 -0.001126982 -0.000143729 ------------------------------------------------------------------- Cartesian Forces: Max 0.028987289 RMS 0.009381689 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 = 0.000008666 at pt 19 Maximum DWI gradient std dev = 0.002623031 at pt 73 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 3.39531 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113294 1.343545 0.428752 2 1 0 -0.162948 1.116037 1.512239 3 1 0 -0.145346 2.439186 0.337881 4 6 0 -1.238092 0.671654 -0.305937 5 1 0 -1.932924 1.283753 -0.864594 6 6 0 -0.116462 -1.343230 0.428888 7 1 0 -0.151104 -2.438808 0.338294 8 1 0 -0.165196 -1.115323 1.512325 9 6 0 -1.239793 -0.668826 -0.305722 10 1 0 -1.936207 -1.279356 -0.864121 11 6 0 1.250172 -0.775117 -0.146403 12 1 0 2.080591 -1.172477 0.457806 13 1 0 1.384931 -1.163792 -1.169619 14 6 0 1.252218 0.772195 -0.145846 15 1 0 1.388878 1.161272 -1.168655 16 1 0 2.083209 1.166880 0.459345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108228 0.000000 3 H 1.099870 1.769223 0.000000 4 C 1.502123 2.158512 2.175492 0.000000 5 H 2.233242 2.968211 2.444669 1.081459 0.000000 6 C 2.686777 2.687714 3.783621 2.420285 3.445819 7 H 3.783623 3.743689 4.877997 3.357313 4.298754 8 H 2.687537 2.231361 3.743561 2.765948 3.811846 9 C 2.420349 2.765920 3.357347 1.340482 2.146005 10 H 3.445888 3.811751 4.298784 2.146014 2.563112 11 C 2.584294 2.885215 3.537477 2.882717 3.858348 12 H 3.338315 3.373810 4.244206 3.872697 4.887751 13 H 3.329596 3.845246 4.194730 3.315880 4.134209 14 C 1.587837 2.206845 2.228460 2.497475 3.305060 15 H 2.200331 3.097968 2.501312 2.808021 3.337938 16 H 2.203808 2.481208 2.569041 3.444117 4.230342 6 7 8 9 10 6 C 0.000000 7 H 1.099863 0.000000 8 H 1.108220 1.769225 0.000000 9 C 1.502113 2.175508 2.158567 0.000000 10 H 2.233254 2.444734 2.968313 1.081457 0.000000 11 C 1.587891 2.228536 2.206895 2.497320 3.304903 12 H 2.203867 2.568723 2.481700 3.444065 4.230080 13 H 2.200364 2.501774 3.098075 2.807221 3.337161 14 C 2.584303 3.537548 2.884669 2.883092 3.858864 15 H 3.330274 4.195595 3.845217 3.317202 4.135892 16 H 3.337683 4.243559 3.372320 3.872658 4.887876 11 12 13 14 15 11 C 0.000000 12 H 1.101162 0.000000 13 H 1.102814 1.769895 0.000000 14 C 1.547314 2.198260 2.194031 0.000000 15 H 2.194048 2.927496 2.325068 1.102813 0.000000 16 H 2.198234 2.339359 2.927994 1.101171 1.769890 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6735994 4.5252637 2.7018932 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8571058899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000333 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400342782291E-02 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015870057 -0.002864679 -0.010328234 2 1 -0.000226724 0.001028312 -0.000538259 3 1 0.001221486 -0.000113255 -0.001342468 4 6 0.002300441 -0.000274158 -0.000577131 5 1 -0.001214509 0.000490917 0.002652199 6 6 0.015893561 0.002833596 -0.010340599 7 1 0.001222857 0.000110627 -0.001344209 8 1 -0.000229716 -0.001028640 -0.000538241 9 6 0.002310646 0.000276295 -0.000585470 10 1 -0.001213430 -0.000486755 0.002650507 11 6 -0.017386411 -0.001113448 0.009694743 12 1 -0.000351914 0.000803451 0.000070792 13 1 -0.000230271 0.000991301 0.000394440 14 6 -0.017378869 0.001142064 0.009671284 15 1 -0.000232828 -0.000995127 0.000391855 16 1 -0.000354378 -0.000800501 0.000068792 ------------------------------------------------------------------- Cartesian Forces: Max 0.017386411 RMS 0.005720899 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 = 0.000008729 at pt 19 Maximum DWI gradient std dev = 0.005007273 at pt 49 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26085 NET REACTION COORDINATE UP TO THIS POINT = 3.65615 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100224 1.343086 0.418343 2 1 0 -0.165876 1.132106 1.506270 3 1 0 -0.131185 2.439697 0.317948 4 6 0 -1.235857 0.671385 -0.305754 5 1 0 -1.950275 1.289374 -0.831710 6 6 0 -0.103374 -1.342797 0.418469 7 1 0 -0.136935 -2.439351 0.318341 8 1 0 -0.168169 -1.131395 1.506358 9 6 0 -1.237545 -0.668553 -0.305548 10 1 0 -1.953537 -1.284918 -0.831261 11 6 0 1.235806 -0.775097 -0.137341 12 1 0 2.076736 -1.163888 0.460745 13 1 0 1.383580 -1.152350 -1.165377 14 6 0 1.237853 0.772195 -0.136807 15 1 0 1.387490 1.149780 -1.164447 16 1 0 2.079324 1.158323 0.462255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110139 0.000000 3 H 1.101632 1.767232 0.000000 4 C 1.505045 2.154194 2.176289 0.000000 5 H 2.233429 2.945329 2.440091 1.081172 0.000000 6 C 2.685885 2.704138 3.783932 2.421558 3.449972 7 H 3.783937 3.763950 4.879051 3.357648 4.302814 8 H 2.703970 2.263502 3.763826 2.770149 3.808226 9 C 2.421613 2.770114 3.357678 1.339939 2.149025 10 H 3.450028 3.808122 4.302838 2.149034 2.574294 11 C 2.565241 2.881596 3.522904 2.868761 3.859442 12 H 3.320523 3.375504 4.228609 3.863809 4.889351 13 H 3.307121 3.841518 4.171039 3.305513 4.145834 14 C 1.557099 2.190820 2.204910 2.481521 3.303713 15 H 2.180799 3.089659 2.483496 2.801458 3.357213 16 H 2.187806 2.476203 2.559120 3.437641 4.234287 6 7 8 9 10 6 C 0.000000 7 H 1.101627 0.000000 8 H 1.110132 1.767232 0.000000 9 C 1.505041 2.176305 2.154250 0.000000 10 H 2.233445 2.440152 2.945433 1.081169 0.000000 11 C 1.557116 2.204950 2.190854 2.481352 3.303536 12 H 2.187848 2.558793 2.476683 3.437589 4.234033 13 H 2.180796 2.483900 3.089747 2.800654 3.356421 14 C 2.565231 3.522957 2.881066 2.869115 3.859916 15 H 3.307754 4.171857 3.841489 3.306789 4.147437 16 H 3.319893 4.227975 3.374046 3.863757 4.889436 11 12 13 14 15 11 C 0.000000 12 H 1.102738 0.000000 13 H 1.104996 1.767731 0.000000 14 C 1.547293 2.192992 2.187023 0.000000 15 H 2.187031 2.910218 2.302134 1.104992 0.000000 16 H 2.192978 2.322213 2.910748 1.102744 1.767729 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6971950 4.5841564 2.7155532 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1557772600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000473 0.000000 0.000620 Rot= 1.000000 0.000000 -0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165545290824E-02 A.U. after 11 cycles NFock= 10 Conv=0.87D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004785462 0.001769044 -0.005699586 2 1 -0.000157004 0.001035409 -0.000374978 3 1 0.000624612 0.000130894 -0.001186728 4 6 0.000899161 0.000047884 0.000586677 5 1 -0.000733178 0.000039872 0.001788120 6 6 0.004787686 -0.001778419 -0.005702854 7 1 0.000624437 -0.000132415 -0.001187589 8 1 -0.000159773 -0.001035504 -0.000374992 9 6 0.000908451 -0.000043219 0.000579449 10 1 -0.000731551 -0.000037458 0.001786429 11 6 -0.005271939 0.000926557 0.004434816 12 1 -0.000193710 0.000369954 0.000236089 13 1 0.000046363 0.000539621 0.000229548 14 6 -0.005277979 -0.000921393 0.004423129 15 1 0.000044036 -0.000542431 0.000228099 16 1 -0.000195074 -0.000368396 0.000234371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005702854 RMS 0.002192586 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 = 0.000006308 at pt 33 Maximum DWI gradient std dev = 0.014448755 at pt 37 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 3.91399 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094680 1.351137 0.405982 2 1 0 -0.169998 1.165751 1.498659 3 1 0 -0.120092 2.446669 0.281197 4 6 0 -1.235623 0.671264 -0.301996 5 1 0 -1.973096 1.289711 -0.795102 6 6 0 -0.097841 -1.350859 0.406103 7 1 0 -0.125867 -2.446353 0.281577 8 1 0 -0.172380 -1.165035 1.498753 9 6 0 -1.237288 -0.668417 -0.301810 10 1 0 -1.976308 -1.285179 -0.794702 11 6 0 1.231028 -0.773354 -0.129364 12 1 0 2.073307 -1.158271 0.470792 13 1 0 1.391084 -1.142864 -1.159861 14 6 0 1.233055 0.770448 -0.128852 15 1 0 1.394930 1.140218 -1.158966 16 1 0 2.075862 1.152738 0.472250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110849 0.000000 3 H 1.102908 1.767895 0.000000 4 C 1.505062 2.149985 2.176370 0.000000 5 H 2.230431 2.920251 2.435281 1.081433 0.000000 6 C 2.701999 2.744488 3.799647 2.425888 3.454285 7 H 3.799656 3.811894 4.893025 3.360305 4.304609 8 H 2.744323 2.330787 3.811769 2.783015 3.811840 9 C 2.425927 2.782978 3.360324 1.339681 2.149189 10 H 3.454320 3.811734 4.304623 2.149196 2.574892 11 C 2.560773 2.893693 3.516053 2.863754 3.868572 12 H 3.316850 3.389691 4.224042 3.859198 4.895761 13 H 3.298394 3.851547 4.152716 3.305538 4.167514 14 C 1.544710 2.184861 2.192912 2.476729 3.315558 15 H 2.170826 3.084254 2.464990 2.806087 3.390921 16 H 2.180598 2.469327 2.555968 3.434707 4.244880 6 7 8 9 10 6 C 0.000000 7 H 1.102905 0.000000 8 H 1.110842 1.767896 0.000000 9 C 1.505061 2.176385 2.150043 0.000000 10 H 2.230444 2.435329 2.920363 1.081429 0.000000 11 C 1.544711 2.192935 2.184887 2.476556 3.315364 12 H 2.180633 2.555646 2.469789 3.434663 4.244638 13 H 2.170807 2.465353 3.084337 2.805297 3.390121 14 C 2.560744 3.516096 2.893171 2.864060 3.868975 15 H 3.298981 4.153490 3.851509 3.306727 4.168991 16 H 3.316228 4.223438 3.388270 3.859111 4.895783 11 12 13 14 15 11 C 0.000000 12 H 1.103532 0.000000 13 H 1.106381 1.767681 0.000000 14 C 1.543803 2.187590 2.179155 0.000000 15 H 2.179151 2.898164 2.283086 1.106376 0.000000 16 H 2.187582 2.311011 2.898707 1.103537 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962854 4.6135161 2.7083698 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164758007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000491 0.000000 0.000346 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587781862549E-03 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-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 0.000443526 0.003134588 -0.003417386 2 1 -0.000067578 0.000932416 -0.000336883 3 1 0.000155352 0.000055138 -0.000940261 4 6 -0.000624144 0.000150040 0.001533022 5 1 -0.000260833 -0.000239561 0.000837656 6 6 0.000437009 -0.003135913 -0.003417808 7 1 0.000154866 -0.000055640 -0.000940423 8 1 -0.000070155 -0.000932296 -0.000336910 9 6 -0.000618147 -0.000143979 0.001527372 10 1 -0.000259553 0.000240229 0.000836005 11 6 0.000132146 0.000306017 0.001848071 12 1 -0.000075685 0.000070875 0.000305181 13 1 0.000302819 0.000148957 0.000178408 14 6 0.000125484 -0.000309908 0.001842391 15 1 0.000301155 -0.000150836 0.000177707 16 1 -0.000076262 -0.000070127 0.000303858 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417808 RMS 0.001135455 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 = 0.000000295 at pt 82 Maximum DWI gradient std dev = 0.029664662 at pt 36 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25024 NET REACTION COORDINATE UP TO THIS POINT = 4.16424 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093447 1.361927 0.393546 2 1 0 -0.172096 1.204106 1.490295 3 1 0 -0.115698 2.454627 0.240541 4 6 0 -1.238443 0.671157 -0.295383 5 1 0 -1.990688 1.285800 -0.770966 6 6 0 -0.096633 -1.361653 0.393664 7 1 0 -0.121508 -2.454329 0.240917 8 1 0 -0.174584 -1.203381 1.490391 9 6 0 -1.240090 -0.668290 -0.295218 10 1 0 -1.993850 -1.281210 -0.770618 11 6 0 1.232846 -0.772857 -0.123217 12 1 0 2.070301 -1.156103 0.485404 13 1 0 1.406875 -1.138964 -1.153112 14 6 0 1.234853 0.769937 -0.122725 15 1 0 1.410656 1.136237 -1.152244 16 1 0 2.072833 1.150601 0.486802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110834 0.000000 3 H 1.103584 1.768861 0.000000 4 C 1.504262 2.147039 2.174520 0.000000 5 H 2.227422 2.902973 2.429998 1.081590 0.000000 6 C 2.723582 2.791311 3.819398 2.431220 3.457284 7 H 3.819410 3.866220 4.908959 3.362116 4.301896 8 H 2.791139 2.407489 3.866085 2.799049 3.822040 9 C 2.431248 2.799024 3.362128 1.339448 2.146672 10 H 3.457309 3.821952 4.301904 2.146678 2.567012 11 C 2.565814 2.913017 3.516752 2.867418 3.879281 12 H 3.321253 3.407161 4.227993 3.859572 4.902345 13 H 3.301147 3.869203 4.144200 3.318123 4.191533 14 C 1.543169 2.183997 2.189550 2.481282 3.330232 15 H 2.168577 3.081026 2.451072 2.822806 3.425913 16 H 2.178560 2.459587 2.559453 3.436019 4.255874 6 7 8 9 10 6 C 0.000000 7 H 1.103581 0.000000 8 H 1.110827 1.768862 0.000000 9 C 1.504262 2.174534 2.147096 0.000000 10 H 2.227433 2.430036 2.903093 1.081588 0.000000 11 C 1.543166 2.189570 2.184020 2.481115 3.330033 12 H 2.178594 2.559139 2.460030 3.435989 4.255652 13 H 2.168557 2.451420 3.081115 2.822045 3.425123 14 C 2.565772 3.516794 2.912497 2.867681 3.879626 15 H 3.301697 4.144948 3.869149 3.319226 4.192893 16 H 3.320643 4.227423 3.405775 3.859453 4.902318 11 12 13 14 15 11 C 0.000000 12 H 1.103915 0.000000 13 H 1.106799 1.767813 0.000000 14 C 1.542795 2.185732 2.176049 0.000000 15 H 2.176041 2.893414 2.275204 1.106794 0.000000 16 H 2.185724 2.306705 2.893946 1.103919 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809495 4.6165051 2.6887230 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095323293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= -0.000105 0.000000 -0.000151 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137849408048E-03 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195294 0.002407197 -0.002750186 2 1 -0.000012739 0.000741716 -0.000326659 3 1 0.000065697 -0.000061775 -0.000736825 4 6 -0.000773314 0.000065682 0.001580105 5 1 -0.000217799 -0.000129245 0.000457883 6 6 0.000189722 -0.002407831 -0.002751136 7 1 0.000065609 0.000061430 -0.000736889 8 1 -0.000014895 -0.000741600 -0.000326599 9 6 -0.000769958 -0.000061310 0.001575559 10 1 -0.000217117 0.000129808 0.000456743 11 6 0.000518346 -0.000003505 0.001324701 12 1 -0.000087106 0.000042945 0.000276354 13 1 0.000316328 0.000064068 0.000180978 14 6 0.000514194 0.000000201 0.001320373 15 1 0.000315090 -0.000065518 0.000180319 16 1 -0.000087351 -0.000042260 0.000275278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002751136 RMS 0.000917588 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025154634 at pt 36 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26053 NET REACTION COORDINATE UP TO THIS POINT = 4.42476 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092449 1.372188 0.380509 2 1 0 -0.173074 1.242630 1.480836 3 1 0 -0.112425 2.461122 0.198960 4 6 0 -1.242269 0.671014 -0.287931 5 1 0 -2.006940 1.281939 -0.749410 6 6 0 -0.095660 -1.371917 0.380621 7 1 0 -0.118263 -2.460840 0.199335 8 1 0 -0.175673 -1.241896 1.480932 9 6 0 -1.243902 -0.668130 -0.287787 10 1 0 -2.010063 -1.277298 -0.749111 11 6 0 1.235610 -0.772669 -0.117178 12 1 0 2.066625 -1.154044 0.502045 13 1 0 1.425550 -1.136432 -1.145329 14 6 0 1.237598 0.769735 -0.116706 15 1 0 1.429266 1.133622 -1.144487 16 1 0 2.069136 1.148574 0.503379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110858 0.000000 3 H 1.104145 1.769635 0.000000 4 C 1.503511 2.144402 2.172118 0.000000 5 H 2.224890 2.887664 2.424678 1.082088 0.000000 6 C 2.744107 2.837661 3.837378 2.436235 3.460190 7 H 3.837394 3.919303 4.921965 3.362934 4.298327 8 H 2.837480 2.484527 3.919157 2.815267 3.833758 9 C 2.436259 2.815262 3.362942 1.339144 2.144316 10 H 3.460211 3.833696 4.298331 2.144321 2.559238 11 C 2.571350 2.932485 3.517747 2.872849 3.890406 12 H 3.325390 3.423204 4.231966 3.860528 4.908572 13 H 3.305401 3.887451 4.137012 3.334554 4.217494 14 C 1.542465 2.183063 2.187006 2.487732 3.345101 15 H 2.167520 3.077612 2.438014 2.843378 3.462022 16 H 2.176591 2.447810 2.564110 3.437970 4.266341 6 7 8 9 10 6 C 0.000000 7 H 1.104142 0.000000 8 H 1.110851 1.769636 0.000000 9 C 1.503512 2.172133 2.144455 0.000000 10 H 2.224902 2.424713 2.887790 1.082085 0.000000 11 C 1.542460 2.187024 2.183083 2.487572 3.344904 12 H 2.176623 2.563803 2.448232 3.437955 4.266142 13 H 2.167500 2.438347 3.077708 2.842650 3.461252 14 C 2.571301 3.517792 2.931969 2.873077 3.890705 15 H 3.305917 4.137737 3.887382 3.335577 4.218749 16 H 3.324799 4.231433 3.421860 3.860386 4.908508 11 12 13 14 15 11 C 0.000000 12 H 1.104296 0.000000 13 H 1.107020 1.767803 0.000000 14 C 1.542405 2.184276 2.174135 0.000000 15 H 2.174123 2.889759 2.270057 1.107016 0.000000 16 H 2.184269 2.302620 2.890275 1.104300 1.767800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664755 4.6144490 2.6679658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858723939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 0.000148 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715203018046E-03 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138160 0.001726288 -0.002148591 2 1 0.000000890 0.000566556 -0.000314858 3 1 0.000045095 -0.000124078 -0.000555439 4 6 -0.000646235 0.000061527 0.001282010 5 1 -0.000156512 -0.000088106 0.000345186 6 6 0.000133922 -0.001726793 -0.002149546 7 1 0.000045270 0.000123790 -0.000555530 8 1 -0.000000814 -0.000566522 -0.000314785 9 6 -0.000644471 -0.000058522 0.001278715 10 1 -0.000156142 0.000088501 0.000344408 11 6 0.000456856 -0.000028361 0.001010675 12 1 -0.000091061 0.000038491 0.000214307 13 1 0.000256486 0.000045824 0.000171612 14 6 0.000454105 0.000026142 0.001007353 15 1 0.000255549 -0.000046883 0.000170988 16 1 -0.000091098 -0.000037853 0.000213497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149546 RMS 0.000705732 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 = 0.000000481 at pt 47 Maximum DWI gradient std dev = 0.032978228 at pt 36 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 4.68595 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091455 1.381779 0.367212 2 1 0 -0.173790 1.280691 1.470461 3 1 0 -0.109312 2.466180 0.157342 4 6 0 -1.246343 0.670860 -0.280298 5 1 0 -2.022854 1.278412 -0.727496 6 6 0 -0.094691 -1.381513 0.367319 7 1 0 -0.115172 -2.465916 0.157713 8 1 0 -0.176501 -1.279952 1.470558 9 6 0 -1.247966 -0.667960 -0.280172 10 1 0 -2.025947 -1.273720 -0.727241 11 6 0 1.238563 -0.772477 -0.111111 12 1 0 2.062486 -1.151983 0.519294 13 1 0 1.444977 -1.134241 -1.136971 14 6 0 1.240536 0.769531 -0.110659 15 1 0 1.448631 1.131351 -1.136155 16 1 0 2.064982 1.146547 0.520563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110926 0.000000 3 H 1.104667 1.770261 0.000000 4 C 1.502811 2.141826 2.169687 0.000000 5 H 2.222470 2.872291 2.419789 1.082624 0.000000 6 C 2.763294 2.882795 3.853446 2.440890 3.462894 7 H 3.853467 3.970365 4.932099 3.363148 4.294512 8 H 2.882606 2.560644 3.970208 2.831205 3.845216 9 C 2.440913 2.831221 3.363152 1.338822 2.142175 10 H 3.462913 3.845178 4.294512 2.142180 2.552134 11 C 2.576540 2.951544 3.518200 2.878646 3.901656 12 H 3.329045 3.438539 4.235424 3.861406 4.914398 13 H 3.309615 3.905254 4.129660 3.351937 4.244339 14 C 1.541885 2.182096 2.184612 2.494610 3.359935 15 H 2.166724 3.073922 2.425302 2.864861 3.498548 16 H 2.174642 2.435652 2.569224 3.439844 4.276148 6 7 8 9 10 6 C 0.000000 7 H 1.104664 0.000000 8 H 1.110920 1.770263 0.000000 9 C 1.502812 2.169702 2.141874 0.000000 10 H 2.222482 2.419821 2.872422 1.082621 0.000000 11 C 1.541878 2.184629 2.182113 2.494460 3.359745 12 H 2.174671 2.568921 2.436051 3.439843 4.275974 13 H 2.166705 2.425619 3.074025 2.864169 3.497805 14 C 2.576487 3.518250 2.951037 2.878847 3.901917 15 H 3.310100 4.130364 3.905175 3.352889 4.245500 16 H 3.328477 4.234928 3.437242 3.861248 4.914306 11 12 13 14 15 11 C 0.000000 12 H 1.104665 0.000000 13 H 1.107189 1.767724 0.000000 14 C 1.542009 2.182810 2.172432 0.000000 15 H 2.172419 2.886338 2.265596 1.107185 0.000000 16 H 2.182804 2.298531 2.886836 1.104668 1.767720 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537272 4.6108895 2.6478006 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8653315835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115077556026E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-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=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092871 0.001209320 -0.001582728 2 1 0.000006042 0.000418173 -0.000293794 3 1 0.000031272 -0.000160647 -0.000395177 4 6 -0.000469194 0.000069142 0.000960141 5 1 -0.000090997 -0.000069783 0.000268847 6 6 0.000089858 -0.001209742 -0.001583480 7 1 0.000031607 0.000160453 -0.000395293 8 1 0.000004773 -0.000418218 -0.000293748 9 6 -0.000468333 -0.000067114 0.000957985 10 1 -0.000090803 0.000069993 0.000268339 11 6 0.000331663 -0.000039640 0.000745507 12 1 -0.000084753 0.000031380 0.000149982 13 1 0.000185699 0.000036038 0.000150714 14 6 0.000329931 0.000038227 0.000743105 15 1 0.000185029 -0.000036749 0.000150157 16 1 -0.000084667 -0.000030832 0.000149442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001583480 RMS 0.000516600 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 = 0.000000481 at pt 47 Maximum DWI gradient std dev = 0.044977446 at pt 48 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 4.94717 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090466 1.390948 0.353774 2 1 0 -0.174410 1.318716 1.459266 3 1 0 -0.106299 2.470042 0.115623 4 6 0 -1.250380 0.670703 -0.272572 5 1 0 -2.038312 1.275098 -0.705103 6 6 0 -0.093728 -1.390686 0.353875 7 1 0 -0.112177 -2.469794 0.115987 8 1 0 -0.177233 -1.317976 1.459364 9 6 0 -1.251995 -0.667788 -0.272463 10 1 0 -2.041381 -1.270358 -0.704883 11 6 0 1.241474 -0.772283 -0.105005 12 1 0 2.057959 -1.149972 0.536683 13 1 0 1.464488 -1.132170 -1.128217 14 6 0 1.243433 0.769328 -0.104572 15 1 0 1.468082 1.129203 -1.127427 16 1 0 2.060441 1.144571 0.537889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111025 0.000000 3 H 1.105174 1.770753 0.000000 4 C 1.502152 2.139368 2.167311 0.000000 5 H 2.220078 2.856663 2.415400 1.083149 0.000000 6 C 2.781636 2.927330 3.868093 2.445323 3.465436 7 H 3.868118 4.020084 4.939839 3.362916 4.290500 8 H 2.927136 2.636694 4.019919 2.847120 3.856496 9 C 2.445346 2.847152 3.362916 1.338492 2.140158 10 H 3.465454 3.856478 4.290497 2.140162 2.545458 11 C 2.581494 2.970513 3.518216 2.884376 3.912657 12 H 3.332486 3.453846 4.238609 3.861976 4.919597 13 H 3.313654 3.922741 4.121946 3.369419 4.271249 14 C 1.541356 2.181214 2.182358 2.501410 3.374358 15 H 2.165997 3.069964 2.412820 2.886353 3.534748 16 H 2.172787 2.423598 2.574868 3.441357 4.285072 6 7 8 9 10 6 C 0.000000 7 H 1.105171 0.000000 8 H 1.111020 1.770756 0.000000 9 C 1.502154 2.167326 2.139412 0.000000 10 H 2.220090 2.415430 2.856796 1.083147 0.000000 11 C 1.541349 2.182373 2.181229 2.501270 3.374177 12 H 2.172813 2.574569 2.423974 3.441369 4.284923 13 H 2.165979 2.413121 3.070073 2.885697 3.534037 14 C 2.581441 3.518272 2.970021 2.884554 3.912888 15 H 3.314113 4.122630 3.922657 3.370306 4.272326 16 H 3.331942 4.238149 3.452599 3.861807 4.919483 11 12 13 14 15 11 C 0.000000 12 H 1.105016 0.000000 13 H 1.107347 1.767603 0.000000 14 C 1.541613 2.181370 2.170809 0.000000 15 H 2.170794 2.883029 2.261376 1.107344 0.000000 16 H 2.181365 2.294545 2.883509 1.105019 1.767598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6417017 4.6071189 2.6284261 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7492705961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146009253197E-02 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050868 0.000808480 -0.001062741 2 1 0.000009889 0.000290579 -0.000272582 3 1 0.000019555 -0.000186766 -0.000253304 4 6 -0.000290797 0.000077877 0.000667235 5 1 -0.000031874 -0.000056912 0.000197259 6 6 0.000048910 -0.000808770 -0.001063239 7 1 0.000019996 0.000186675 -0.000253411 8 1 0.000009009 -0.000290670 -0.000272577 9 6 -0.000290463 -0.000076617 0.000666003 10 1 -0.000031780 0.000056955 0.000196948 11 6 0.000200603 -0.000050836 0.000508586 12 1 -0.000074994 0.000024572 0.000090947 13 1 0.000118364 0.000028537 0.000126816 14 6 0.000199630 0.000049984 0.000507060 15 1 0.000117933 -0.000028953 0.000126353 16 1 -0.000074849 -0.000024135 0.000090648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063239 RMS 0.000351678 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 = 0.000000477 at pt 47 Maximum DWI gradient std dev = 0.065932401 at pt 48 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 5.20840 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089497 1.399868 0.340260 2 1 0 -0.174953 1.357039 1.447277 3 1 0 -0.103400 2.472835 0.073702 4 6 0 -1.254228 0.670546 -0.264760 5 1 0 -2.053110 1.271911 -0.682459 6 6 0 -0.092783 -1.399611 0.340355 7 1 0 -0.109292 -2.472603 0.074058 8 1 0 -0.177886 -1.356301 1.447376 9 6 0 -1.255838 -0.667617 -0.264665 10 1 0 -2.056159 -1.267127 -0.682269 11 6 0 1.244212 -0.772102 -0.098871 12 1 0 2.053051 -1.148006 0.554019 13 1 0 1.483782 -1.130147 -1.119153 14 6 0 1.246159 0.769139 -0.098455 15 1 0 1.487324 1.127108 -1.118386 16 1 0 2.055521 1.142639 0.555168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111136 0.000000 3 H 1.105669 1.771109 0.000000 4 C 1.501519 2.137096 2.164996 0.000000 5 H 2.217680 2.840861 2.411507 1.083663 0.000000 6 C 2.799482 2.971725 3.881631 2.449626 3.467862 7 H 3.881661 4.068931 4.945442 3.362300 4.286273 8 H 2.971529 2.713341 4.068760 2.863220 3.867836 9 C 2.449649 2.863265 3.362297 1.338163 2.138215 10 H 3.467880 3.867835 4.286266 2.138219 2.539040 11 C 2.586324 2.989622 3.517876 2.889801 3.923123 12 H 3.335845 3.469461 4.241635 3.862074 4.923965 13 H 3.317541 3.940059 4.113822 3.386618 4.297696 14 C 1.540865 2.180475 2.180259 2.507850 3.388069 15 H 2.165274 3.065723 2.400512 2.907444 3.570108 16 H 2.171049 2.411813 2.581119 3.442324 4.292934 6 7 8 9 10 6 C 0.000000 7 H 1.105666 0.000000 8 H 1.111131 1.771112 0.000000 9 C 1.501520 2.165012 2.137136 0.000000 10 H 2.217693 2.411534 2.840995 1.083660 0.000000 11 C 1.540858 2.180271 2.180488 2.507719 3.387898 12 H 2.171073 2.580823 2.412167 3.442348 4.292808 13 H 2.165256 2.400797 3.065837 2.906820 3.569428 14 C 2.586271 3.517939 2.989145 2.889962 3.923330 15 H 3.317978 4.114490 3.939972 3.387449 4.298701 16 H 3.335325 4.241209 3.468262 3.861897 4.923834 11 12 13 14 15 11 C 0.000000 12 H 1.105345 0.000000 13 H 1.107505 1.767453 0.000000 14 C 1.541242 2.179963 2.169234 0.000000 15 H 2.169219 2.879779 2.257258 1.107502 0.000000 16 H 2.179959 2.290646 2.880242 1.105348 1.767448 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296823 4.6038830 2.6099010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6378583835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165827071908E-02 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014336 0.000483025 -0.000598016 2 1 0.000013193 0.000177369 -0.000252847 3 1 0.000009681 -0.000206232 -0.000127130 4 6 -0.000135349 0.000085872 0.000406532 5 1 0.000016600 -0.000045947 0.000131150 6 6 0.000013258 -0.000483139 -0.000598246 7 1 0.000010192 0.000206216 -0.000127205 8 1 0.000012659 -0.000177468 -0.000252861 9 6 -0.000135321 -0.000085242 0.000405967 10 1 0.000016642 0.000045860 0.000130983 11 6 0.000087095 -0.000060741 0.000299110 12 1 -0.000063766 0.000018607 0.000039290 13 1 0.000058959 0.000022212 0.000103003 14 6 0.000086702 0.000060288 0.000298408 15 1 0.000058732 -0.000022387 0.000102666 16 1 -0.000063612 -0.000018293 0.000039197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598246 RMS 0.000211825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.108978402 at pt 48 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 5.46964 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088551 1.408594 0.326690 2 1 0 -0.175413 1.395735 1.434463 3 1 0 -0.100625 2.474579 0.031567 4 6 0 -1.257838 0.670389 -0.256862 5 1 0 -2.067188 1.268821 -0.659668 6 6 0 -0.091860 -1.408341 0.326783 7 1 0 -0.106526 -2.474364 0.031921 8 1 0 -0.178451 -1.394993 1.434567 9 6 0 -1.259444 -0.667449 -0.256776 10 1 0 -2.070223 -1.263996 -0.659498 11 6 0 1.246735 -0.771938 -0.092716 12 1 0 2.047765 -1.146080 0.571241 13 1 0 1.502762 -1.128152 -1.109813 14 6 0 1.248673 0.768968 -0.092310 15 1 0 1.506270 1.125053 -1.109053 16 1 0 2.050220 1.140738 0.572358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111248 0.000000 3 H 1.106150 1.771332 0.000000 4 C 1.500904 2.135030 2.162738 0.000000 5 H 2.215275 2.824943 2.408118 1.084168 0.000000 6 C 2.816938 3.016087 3.894137 2.453827 3.470188 7 H 3.894172 4.116981 4.948947 3.361307 4.281813 8 H 3.015887 2.790730 4.116802 2.879551 3.879311 9 C 2.453850 2.879608 3.361301 1.337839 2.136331 10 H 3.470206 3.879323 4.281803 2.136336 2.532819 11 C 2.591064 3.008918 3.517200 2.894846 3.932965 12 H 3.339163 3.485469 4.244526 3.861648 4.927446 13 H 3.321281 3.957224 4.105274 3.403409 4.323500 14 C 1.540406 2.179884 2.178316 2.513840 3.400982 15 H 2.164535 3.061177 2.388378 2.928010 3.604472 16 H 2.169434 2.400353 2.587996 3.442686 4.299691 6 7 8 9 10 6 C 0.000000 7 H 1.106147 0.000000 8 H 1.111243 1.771336 0.000000 9 C 1.500905 2.162755 2.135067 0.000000 10 H 2.215289 2.408143 2.825079 1.084166 0.000000 11 C 1.540398 2.178326 2.179896 2.513716 3.400819 12 H 2.169456 2.587697 2.400693 3.442722 4.299587 13 H 2.164518 2.388651 3.061299 2.927406 3.603811 14 C 2.591012 3.517271 3.008449 2.894994 3.933155 15 H 3.321706 4.105939 3.957135 3.404205 4.324460 16 H 3.338656 4.244124 3.484295 3.861461 4.927298 11 12 13 14 15 11 C 0.000000 12 H 1.105654 0.000000 13 H 1.107666 1.767284 0.000000 14 C 1.540907 2.178590 2.167704 0.000000 15 H 2.167688 2.876569 2.253208 1.107664 0.000000 16 H 2.178587 2.286819 2.877025 1.105656 1.767278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174596 4.6014176 2.5922319 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5311609943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Exercise 1\DA_butadiene_ethene\IRC_from_cyclohexene_attempt1_both_ways.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175950426149E-02 A.U. after 10 cycles NFock= 9 Conv=0.82D-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=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016194 0.000212054 -0.000191212 2 1 0.000015960 0.000075445 -0.000233797 3 1 0.000001545 -0.000219571 -0.000015378 4 6 -0.000011385 0.000092997 0.000176179 5 1 0.000054983 -0.000036530 0.000072371 6 6 -0.000016575 -0.000211968 -0.000191190 7 1 0.000002093 0.000219528 -0.000015426 8 1 0.000015724 -0.000075523 -0.000233737 9 6 -0.000011576 -0.000092850 0.000176111 10 1 0.000055002 0.000036345 0.000072307 11 6 -0.000001278 -0.000068592 0.000116169 12 1 -0.000052072 0.000013506 -0.000004916 13 1 0.000008528 0.000016733 0.000080649 14 6 -0.000001214 0.000068494 0.000116226 15 1 0.000008462 -0.000016734 0.000080518 16 1 -0.000052005 -0.000013334 -0.000004872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233797 RMS 0.000105702 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 = 0.000000506 at pt 64 Maximum DWI gradient std dev = 0.227406836 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.73090 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73090 2 -0.11452 -5.46964 3 -0.11432 -5.20840 4 -0.11401 -4.94717 5 -0.11358 -4.68595 6 -0.11300 -4.42476 7 -0.11226 -4.16424 8 -0.11120 -3.91399 9 -0.10886 -3.65615 10 -0.10460 -3.39531 11 -0.09858 -3.13417 12 -0.09109 -2.87299 13 -0.08243 -2.61180 14 -0.07290 -2.35060 15 -0.06275 -2.08941 16 -0.05223 -1.82823 17 -0.04160 -1.56705 18 -0.03116 -1.30588 19 -0.02128 -1.04472 20 -0.01251 -0.78355 21 -0.00558 -0.52237 22 -0.00132 -0.26120 23 0.00000 0.00000 24 -0.00098 0.26105 25 -0.00331 0.52212 26 -0.00627 0.78321 27 -0.00945 1.04432 28 -0.01263 1.30546 29 -0.01569 1.56662 30 -0.01856 1.82781 31 -0.02123 2.08901 32 -0.02367 2.35022 33 -0.02588 2.61143 34 -0.02787 2.87265 35 -0.02964 3.13387 36 -0.03121 3.39509 37 -0.03260 3.65630 38 -0.03381 3.91751 39 -0.03486 4.17872 40 -0.03577 4.43992 41 -0.03656 4.70112 42 -0.03724 4.96232 43 -0.03782 5.22352 44 -0.03832 5.48472 45 -0.03874 5.74592 46 -0.03910 6.00712 47 -0.03941 6.26832 48 -0.03967 6.52951 49 -0.03989 6.79069 50 -0.04008 7.05186 51 -0.04024 7.31300 52 -0.04037 7.57411 53 -0.04049 7.83518 54 -0.04060 8.09621 55 -0.04069 8.35722 56 -0.04078 8.61825 57 -0.04086 8.87931 58 -0.04094 9.14041 59 -0.04101 9.40154 60 -0.04109 9.66264 61 -0.04116 9.92369 62 -0.04123 10.18467 63 -0.04129 10.44561 64 -0.04134 10.70655 65 -0.04140 10.96753 66 -0.04144 11.22856 67 -0.04148 11.48963 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 67 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 -0.088551 1.408594 0.326690 2 1 0 -0.175413 1.395735 1.434463 3 1 0 -0.100625 2.474579 0.031567 4 6 0 -1.257838 0.670389 -0.256862 5 1 0 -2.067188 1.268821 -0.659668 6 6 0 -0.091860 -1.408341 0.326783 7 1 0 -0.106526 -2.474364 0.031921 8 1 0 -0.178451 -1.394993 1.434567 9 6 0 -1.259444 -0.667449 -0.256776 10 1 0 -2.070223 -1.263996 -0.659498 11 6 0 1.246735 -0.771938 -0.092716 12 1 0 2.047765 -1.146080 0.571241 13 1 0 1.502762 -1.128152 -1.109813 14 6 0 1.248673 0.768968 -0.092310 15 1 0 1.506270 1.125053 -1.109053 16 1 0 2.050220 1.140738 0.572358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111248 0.000000 3 H 1.106150 1.771332 0.000000 4 C 1.500904 2.135030 2.162738 0.000000 5 H 2.215275 2.824943 2.408118 1.084168 0.000000 6 C 2.816938 3.016087 3.894137 2.453827 3.470188 7 H 3.894172 4.116981 4.948947 3.361307 4.281813 8 H 3.015887 2.790730 4.116802 2.879551 3.879311 9 C 2.453850 2.879608 3.361301 1.337839 2.136331 10 H 3.470206 3.879323 4.281803 2.136336 2.532819 11 C 2.591064 3.008918 3.517200 2.894846 3.932965 12 H 3.339163 3.485469 4.244526 3.861648 4.927446 13 H 3.321281 3.957224 4.105274 3.403409 4.323500 14 C 1.540406 2.179884 2.178316 2.513840 3.400982 15 H 2.164535 3.061177 2.388378 2.928010 3.604472 16 H 2.169434 2.400353 2.587996 3.442686 4.299691 6 7 8 9 10 6 C 0.000000 7 H 1.106147 0.000000 8 H 1.111243 1.771336 0.000000 9 C 1.500905 2.162755 2.135067 0.000000 10 H 2.215289 2.408143 2.825079 1.084166 0.000000 11 C 1.540398 2.178326 2.179896 2.513716 3.400819 12 H 2.169456 2.587697 2.400693 3.442722 4.299587 13 H 2.164518 2.388651 3.061299 2.927406 3.603811 14 C 2.591012 3.517271 3.008449 2.894994 3.933155 15 H 3.321706 4.105939 3.957135 3.404205 4.324460 16 H 3.338656 4.244124 3.484295 3.861461 4.927298 11 12 13 14 15 11 C 0.000000 12 H 1.105654 0.000000 13 H 1.107666 1.767284 0.000000 14 C 1.540907 2.178590 2.167704 0.000000 15 H 2.167688 2.876569 2.253208 1.107664 0.000000 16 H 2.178587 2.286819 2.877025 1.105656 1.767278 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174596 4.6014176 2.5922319 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 1 1 C 1S 0.35651 0.46409 0.01527 0.36621 -0.07452 2 1PX 0.00815 0.01084 -0.18564 -0.01953 0.27859 3 1PY -0.09305 0.02256 -0.02395 0.11229 -0.00785 4 1PZ -0.03799 -0.02503 -0.01397 0.08538 0.00552 5 2 H 1S 0.14702 0.19284 0.00668 0.21387 -0.04129 6 3 H 1S 0.12727 0.22557 -0.00176 0.21339 -0.04062 7 4 C 1S 0.35198 0.19869 0.43299 -0.20304 -0.28103 8 1PX 0.09312 0.07637 -0.05050 0.15894 0.01434 9 1PY -0.07271 0.15546 -0.13523 0.20181 -0.20586 10 1PZ 0.03699 0.03538 -0.00272 0.10972 -0.01189 11 5 H 1S 0.10901 0.10024 0.18295 -0.11905 -0.20158 12 6 C 1S 0.35653 -0.46407 0.01489 0.36626 0.07447 13 1PX 0.00837 -0.01064 -0.18558 -0.01981 -0.27858 14 1PY 0.09304 0.02257 0.02441 -0.11224 -0.00716 15 1PZ -0.03802 0.02507 -0.01393 0.08540 -0.00542 16 7 H 1S 0.12728 -0.22555 -0.00194 0.21342 0.04058 17 8 H 1S 0.14703 -0.19281 0.00651 0.21388 0.04129 18 9 C 1S 0.35199 -0.19903 0.43281 -0.20300 0.28109 19 1PX 0.09330 -0.07597 -0.05024 0.15847 -0.01489 20 1PY 0.07249 0.15552 0.13549 -0.20221 -0.20576 21 1PZ 0.03697 -0.03537 -0.00277 0.10975 0.01191 22 10 H 1S 0.10902 -0.10038 0.18286 -0.11903 0.20162 23 11 C 1S 0.35589 -0.24422 -0.38434 -0.19745 -0.34967 24 1PX -0.07839 0.07934 -0.06915 -0.16515 -0.06354 25 1PY 0.04905 0.14705 -0.07134 -0.14381 0.18699 26 1PZ 0.01562 -0.02283 0.00123 0.08369 0.00168 27 12 H 1S 0.13508 -0.11451 -0.18907 -0.10173 -0.22193 28 13 H 1S 0.14181 -0.11483 -0.17179 -0.12884 -0.20129 29 14 C 1S 0.35588 0.24453 -0.38417 -0.19741 0.34967 30 1PX -0.07850 -0.07893 -0.06903 -0.16481 0.06403 31 1PY -0.04886 0.14719 0.07161 0.14421 0.18683 32 1PZ 0.01557 0.02284 0.00128 0.08369 -0.00154 33 15 H 1S 0.14179 0.11498 -0.17174 -0.12882 0.20130 34 16 H 1S 0.13508 0.11465 -0.18898 -0.10168 0.22194 6 7 8 9 10 O O O O O Eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49759 1 1 C 1S 0.21331 -0.02530 -0.01992 0.01690 0.03643 2 1PX 0.05080 0.00465 0.04120 0.40743 0.03047 3 1PY 0.12531 -0.33801 0.00857 0.03422 0.26061 4 1PZ 0.23101 0.06006 0.31273 -0.12482 -0.36835 5 2 H 1S 0.24183 0.02767 0.20151 -0.10669 -0.25107 6 3 H 1S 0.13835 -0.24056 -0.06022 0.05342 0.28283 7 4 C 1S -0.26398 -0.02303 0.01206 -0.01782 -0.08352 8 1PX 0.11195 0.28101 -0.19941 -0.06631 0.07993 9 1PY -0.17592 -0.23298 -0.07857 -0.26554 -0.03499 10 1PZ 0.08823 0.16099 0.05662 -0.23158 -0.03709 11 5 H 1S -0.27107 -0.27272 0.06100 -0.02139 -0.09606 12 6 C 1S -0.21326 -0.02551 -0.02016 0.01695 -0.03640 13 1PX -0.05057 0.00542 0.04133 0.40735 -0.02937 14 1PY 0.12509 0.33814 -0.00853 -0.03536 0.26046 15 1PZ -0.23144 0.05980 0.31232 -0.12523 0.36855 16 7 H 1S -0.13808 -0.24071 -0.06030 0.05361 -0.28264 17 8 H 1S -0.24207 0.02746 0.20114 -0.10690 0.25124 18 9 C 1S 0.26396 -0.02280 0.01232 -0.01792 0.08352 19 1PX -0.11240 0.28145 -0.19938 -0.06554 -0.08012 20 1PY -0.17597 0.23217 0.07888 0.26572 -0.03389 21 1PZ -0.08841 0.16087 0.05646 -0.23162 0.03710 22 10 H 1S 0.27124 -0.27247 0.06132 -0.02154 0.09573 23 11 C 1S 0.18362 0.00153 0.00467 0.00970 0.05818 24 1PX 0.11465 -0.17274 0.18679 -0.26008 0.12543 25 1PY -0.07781 0.17115 0.01405 -0.27344 -0.00069 26 1PZ -0.10579 0.08854 0.39464 0.15633 0.23168 27 12 H 1S 0.11635 -0.08697 0.25450 0.00331 0.20464 28 13 H 1S 0.18190 -0.11938 -0.21741 -0.07967 -0.10625 29 14 C 1S -0.18363 0.00136 0.00443 0.00975 -0.05826 30 1PX -0.11497 -0.17328 0.18651 -0.25929 -0.12527 31 1PY -0.07729 -0.17083 -0.01482 0.27403 0.00012 32 1PZ 0.10513 0.08862 0.39484 0.15658 -0.23183 33 15 H 1S -0.18152 -0.11965 -0.21760 -0.07980 0.10635 34 16 H 1S -0.11653 -0.08698 0.25442 0.00357 -0.20462 11 12 13 14 15 O O O O O Eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 1 1 C 1S 0.01271 -0.09696 0.00563 -0.02404 -0.00270 2 1PX 0.05584 -0.00199 0.15477 -0.35648 0.02751 3 1PY -0.13270 0.43091 -0.00007 0.02694 -0.32987 4 1PZ -0.10054 0.13780 0.32573 0.15124 0.03824 5 2 H 1S -0.07024 0.04984 0.24701 0.13213 0.03625 6 3 H 1S -0.06883 0.24445 -0.06386 -0.02141 -0.27854 7 4 C 1S -0.02805 -0.03609 -0.06303 -0.01220 0.01180 8 1PX -0.09376 -0.27046 -0.28985 0.14176 -0.02300 9 1PY 0.35805 0.00454 -0.10348 -0.00185 0.26177 10 1PZ -0.15531 -0.10616 0.02424 0.13876 0.08536 11 5 H 1S 0.23245 0.17440 0.07768 -0.14609 0.12168 12 6 C 1S 0.01265 0.09693 0.00569 0.02407 -0.00264 13 1PX 0.05616 0.00282 0.15467 0.35656 0.02927 14 1PY 0.13300 0.43088 -0.00024 0.02521 0.32988 15 1PZ -0.10006 -0.13790 0.32555 -0.15135 0.03793 16 7 H 1S -0.06929 -0.24448 -0.06378 0.02212 -0.27852 17 8 H 1S -0.06988 -0.04983 0.24694 -0.13216 0.03605 18 9 C 1S -0.02791 0.03611 -0.06307 0.01215 0.01182 19 1PX -0.09474 0.27059 -0.28939 -0.14179 -0.02409 20 1PY -0.35790 0.00382 0.10420 -0.00077 -0.26169 21 1PZ -0.15522 0.10620 0.02430 -0.13896 0.08500 22 10 H 1S 0.23260 -0.17444 0.07749 0.14576 0.12212 23 11 C 1S 0.07523 0.04091 0.02755 0.00124 -0.01904 24 1PX -0.24866 -0.27207 -0.18887 -0.26548 -0.03162 25 1PY 0.31167 0.00563 0.10414 -0.02671 -0.44083 26 1PZ 0.17320 -0.06775 -0.26524 0.33418 -0.03009 27 12 H 1S -0.09811 -0.16351 -0.24604 0.01450 0.08084 28 13 H 1S -0.19770 0.01874 0.14716 -0.29483 0.12454 29 14 C 1S 0.07515 -0.04095 0.02753 -0.00117 -0.01905 30 1PX -0.24957 0.27224 -0.18901 0.26548 -0.02987 31 1PY -0.31113 0.00508 -0.10350 -0.02853 0.44085 32 1PZ 0.17280 0.06789 -0.26508 -0.33414 -0.03094 33 15 H 1S -0.19770 -0.01865 0.14691 0.29460 0.12543 34 16 H 1S -0.09819 0.16363 -0.24590 -0.01499 0.08066 16 17 18 19 20 O O V V V Eigenvalues -- -0.39558 -0.34825 0.05443 0.14747 0.15687 1 1 C 1S -0.01471 -0.00829 0.01485 0.06264 -0.08400 2 1PX 0.22609 0.05825 0.01421 0.48251 -0.05997 3 1PY -0.01131 0.04297 -0.01610 -0.05762 0.18873 4 1PZ 0.22528 -0.17587 0.00437 -0.01375 0.07974 5 2 H 1S 0.16842 -0.18279 0.11109 0.00160 -0.01138 6 3 H 1S -0.07100 0.07936 -0.03231 0.01476 -0.15956 7 4 C 1S -0.01727 0.00423 -0.00509 0.08128 0.04963 8 1PX -0.25274 -0.27545 0.30153 0.18753 0.09328 9 1PY -0.02361 -0.01052 -0.00211 0.07899 0.13140 10 1PZ -0.10608 0.57384 -0.61884 0.12275 -0.01350 11 5 H 1S 0.18566 -0.01111 0.00558 0.12866 -0.07294 12 6 C 1S 0.01474 -0.00828 -0.01486 0.06265 0.08382 13 1PX 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-0.10174 0.02647 33 15 H 1S 0.19626 -0.03915 0.00749 -0.07812 -0.05608 34 16 H 1S -0.28395 -0.01322 0.01970 -0.11470 -0.06942 21 22 23 24 25 V V V V V Eigenvalues -- 0.17040 0.17129 0.18696 0.20205 0.21170 1 1 C 1S 0.24754 0.01282 -0.17487 0.05652 -0.03186 2 1PX -0.06682 0.47807 -0.02186 -0.05076 -0.01321 3 1PY -0.30810 0.02536 0.25127 -0.20277 -0.21230 4 1PZ -0.28994 0.03737 0.23016 0.11589 0.31571 5 2 H 1S 0.12173 -0.01638 -0.11457 -0.18873 -0.31354 6 3 H 1S 0.03440 -0.02422 -0.03972 0.19715 0.32347 7 4 C 1S -0.16965 0.15897 0.07288 -0.05299 0.12196 8 1PX -0.30555 0.18998 0.14543 -0.04921 0.10383 9 1PY -0.12745 0.20797 0.28859 -0.03405 -0.18709 10 1PZ -0.11967 0.15634 0.00557 -0.04052 -0.02548 11 5 H 1S -0.08688 -0.05797 -0.13653 0.00809 0.06947 12 6 C 1S 0.24761 -0.01283 0.17480 0.05661 0.03175 13 1PX -0.06615 -0.47801 0.02253 -0.05011 0.01266 14 1PY 0.30836 0.02649 0.25104 0.20285 -0.21230 15 1PZ -0.29007 -0.03724 -0.23023 0.11541 -0.31550 16 7 H 1S 0.03454 0.02424 0.03964 0.19688 -0.32325 17 8 H 1S 0.12173 0.01633 0.11466 -0.18832 0.31347 18 9 C 1S -0.16969 -0.15897 -0.07282 -0.05304 -0.12204 19 1PX -0.30535 -0.18946 -0.14464 -0.04923 -0.10416 20 1PY 0.12832 0.20840 0.28889 0.03421 -0.18679 21 1PZ -0.11967 -0.15635 -0.00554 -0.04043 0.02556 22 10 H 1S -0.08681 0.05799 0.13656 0.00812 -0.06927 23 11 C 1S -0.09754 0.15065 -0.24571 -0.02965 0.03739 24 1PX 0.19442 -0.31500 0.25106 0.14365 -0.05171 25 1PY 0.05630 -0.05652 -0.23934 0.00030 0.11074 26 1PZ -0.12539 0.08188 -0.14005 0.34548 -0.16163 27 12 H 1S 0.04916 0.06394 0.02728 -0.31416 0.15022 28 13 H 1S -0.10131 0.00834 -0.09362 0.34272 -0.14291 29 14 C 1S -0.09765 -0.15063 0.24574 -0.02950 -0.03743 30 1PX 0.19430 0.31494 -0.25181 0.14329 0.05164 31 1PY -0.05637 -0.05728 -0.23878 -0.00084 0.11049 32 1PZ -0.12528 -0.08164 0.13953 0.34593 0.16113 33 15 H 1S -0.10133 -0.00826 0.09333 0.34298 0.14242 34 16 H 1S 0.04914 -0.06406 -0.02708 -0.31442 -0.14964 26 27 28 29 30 V V V V V Eigenvalues -- 0.21357 0.22904 0.23257 0.23270 0.23819 1 1 C 1S -0.05705 0.22866 -0.22051 0.08956 0.27054 2 1PX -0.02646 -0.05651 -0.00209 0.00775 -0.12471 3 1PY -0.25280 0.01781 -0.00791 -0.02245 0.15098 4 1PZ 0.23367 -0.02257 -0.27228 0.19556 0.01962 5 2 H 1S -0.21371 -0.13294 0.36438 -0.23458 -0.17838 6 3 H 1S 0.34472 -0.17964 0.06442 0.00893 -0.28317 7 4 C 1S -0.13018 -0.38973 -0.15384 -0.21606 -0.24546 8 1PX 0.08968 0.01181 0.13900 0.15667 0.09922 9 1PY -0.08611 0.19907 -0.12511 0.08611 -0.22426 10 1PZ 0.02707 0.00807 0.09304 0.04952 0.04301 11 5 H 1S 0.21973 0.20579 0.28642 0.23559 0.35474 12 6 C 1S -0.05712 -0.22876 -0.21688 -0.09754 0.27056 13 1PX -0.02583 0.05663 -0.00189 -0.00809 -0.12500 14 1PY 0.25314 0.01755 0.00872 -0.02212 -0.15068 15 1PZ 0.23409 0.02233 -0.26492 -0.20534 0.01975 16 7 H 1S 0.34513 0.17953 0.06462 -0.00653 -0.28317 17 8 H 1S -0.21416 0.13323 0.35541 0.24767 -0.17846 18 9 C 1S -0.12999 0.38974 -0.16190 0.21005 -0.24553 19 1PX 0.09003 -0.01129 0.14483 -0.15115 0.09987 20 1PY 0.08608 0.19909 0.12136 0.09118 0.22401 21 1PZ 0.02703 -0.00805 0.09472 -0.04606 0.04304 22 10 H 1S 0.21978 -0.20575 0.29488 -0.22462 0.35487 23 11 C 1S -0.08420 0.01204 -0.12824 0.06740 0.08996 24 1PX -0.11284 -0.16177 -0.08196 0.13235 0.06626 25 1PY 0.02612 -0.01140 0.05924 -0.00761 -0.04067 26 1PZ -0.18728 -0.22869 0.13013 0.32131 -0.00130 27 12 H 1S 0.26000 0.21545 0.06614 -0.31265 -0.09383 28 13 H 1S -0.08946 -0.18568 0.20725 0.19633 -0.06998 29 14 C 1S -0.08418 -0.01214 -0.12580 -0.07194 0.09017 30 1PX -0.11272 0.16157 -0.07746 -0.13511 0.06652 31 1PY -0.02591 -0.01199 -0.05874 -0.00919 0.04053 32 1PZ -0.18739 0.22881 0.14176 -0.31642 -0.00109 33 15 H 1S -0.08945 0.18578 0.21442 -0.18869 -0.07001 34 16 H 1S 0.26003 -0.21537 0.05476 0.31480 -0.09414 31 32 33 34 V V V V Eigenvalues -- 0.24066 0.24069 0.24218 0.24733 1 1 C 1S -0.21048 -0.06258 0.07374 -0.33545 2 1PX -0.10026 -0.04180 0.03944 0.03165 3 1PY -0.09048 -0.25358 -0.08800 -0.10845 4 1PZ -0.02774 0.03382 -0.00108 -0.12356 5 2 H 1S 0.14753 0.00490 -0.05183 0.29732 6 3 H 1S 0.19473 0.24608 0.01518 0.23770 7 4 C 1S -0.03600 -0.16287 0.00516 -0.17666 8 1PX 0.04646 -0.20880 -0.18138 0.22354 9 1PY -0.02256 0.37590 0.14624 0.10885 10 1PZ 0.01248 -0.11409 -0.07813 0.13370 11 5 H 1S 0.06291 -0.23300 -0.20699 0.23633 12 6 C 1S -0.21005 0.06395 -0.07376 0.33553 13 1PX -0.09970 0.04192 -0.03973 -0.03191 14 1PY 0.08896 -0.25428 -0.08793 -0.10837 15 1PZ -0.02790 -0.03367 0.00113 0.12366 16 7 H 1S 0.19305 -0.24738 -0.01518 -0.23775 17 8 H 1S 0.14743 -0.00579 0.05183 -0.29743 18 9 C 1S -0.03484 0.16312 -0.00521 0.17668 19 1PX 0.04800 0.20939 0.18179 -0.22330 20 1PY 0.02502 0.37524 0.14587 0.10936 21 1PZ 0.01328 0.11398 0.07812 -0.13373 22 10 H 1S 0.06452 0.23258 0.20709 -0.23636 23 11 C 1S 0.34757 -0.12242 0.38321 0.08271 24 1PX 0.11235 -0.09710 0.14643 0.11222 25 1PY -0.21215 0.07926 -0.03562 0.04079 26 1PZ -0.03861 0.09953 -0.08174 -0.09571 27 12 H 1S -0.30292 0.10103 -0.29170 -0.04707 28 13 H 1S -0.31020 0.19898 -0.34348 -0.12348 29 14 C 1S 0.34869 0.11987 -0.38295 -0.08260 30 1PX 0.11377 0.09648 -0.14648 -0.11210 31 1PY 0.21247 0.07751 -0.03515 0.04108 32 1PZ -0.03909 -0.09917 0.08159 0.09565 33 15 H 1S -0.31177 -0.19671 0.34323 0.12339 34 16 H 1S -0.30393 -0.09876 0.29149 0.04696 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00310 0.98656 3 1PY 0.04081 -0.00086 1.07266 4 1PZ 0.02616 -0.00589 -0.04408 1.11366 5 2 H 1S 0.50152 -0.05699 -0.03787 0.83943 0.85909 6 3 H 1S 0.51185 -0.00707 0.80246 -0.25734 0.01864 7 4 C 1S 0.22970 -0.36548 -0.24494 -0.19519 0.00340 8 1PX 0.34719 -0.37572 -0.30750 -0.28414 -0.01932 9 1PY 0.20176 -0.30344 -0.11304 -0.15827 -0.00190 10 1PZ 0.16136 -0.26914 -0.14866 0.01138 0.03538 11 5 H 1S -0.01875 0.02284 0.01313 0.01990 0.02999 12 6 C 1S -0.02973 -0.00339 0.02090 0.01197 0.00339 13 1PX -0.00343 -0.05109 0.00123 -0.00026 -0.00152 14 1PY -0.02089 -0.00109 0.00970 0.01693 0.00837 15 1PZ 0.01198 -0.00029 -0.01694 -0.01645 0.00648 16 7 H 1S 0.01048 0.00112 -0.00518 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-0.00588 0.00346 0.00656 0.00108 -0.00556 29 14 C 1S -0.01082 -0.00005 -0.00377 0.00293 0.00232 30 1PX 0.01106 0.00563 0.00389 0.01001 0.02889 31 1PY 0.00501 0.00187 -0.00839 0.00722 -0.00334 32 1PZ -0.00086 0.00787 0.00053 0.00856 0.00083 33 15 H 1S -0.01483 -0.00029 -0.00526 -0.00056 0.00947 34 16 H 1S 0.00780 0.03593 0.04149 0.02670 0.02383 11 12 13 14 15 11 5 H 1S 0.86539 12 6 C 1S 0.04481 1.08200 13 1PX -0.06463 0.00300 0.98657 14 1PY 0.04352 -0.04082 0.00107 1.07267 15 1PZ -0.03133 0.02617 -0.00577 0.04411 1.11365 16 7 H 1S -0.01162 0.51185 -0.00903 -0.80250 -0.25714 17 8 H 1S 0.00270 0.50153 -0.05673 0.03822 0.83943 18 9 C 1S -0.01876 0.22970 -0.36493 0.24576 -0.19518 19 1PX -0.00282 0.34671 -0.37432 0.30806 -0.28376 20 1PY -0.02039 -0.20256 0.30406 -0.11444 0.15893 21 1PZ -0.00452 0.16137 -0.26883 0.14929 0.01138 22 10 H 1S -0.01303 -0.01874 0.02282 -0.01318 0.01990 23 11 C 1S 0.00824 0.19896 0.37026 0.20083 -0.12372 24 1PX -0.00465 -0.39307 -0.54481 -0.31426 0.20218 25 1PY 0.00370 -0.15481 -0.27005 -0.04747 0.08657 26 1PZ 0.00249 0.11925 0.20190 0.09347 0.00763 27 12 H 1S 0.00725 -0.00895 -0.00133 -0.00869 0.00205 28 13 H 1S 0.00253 0.00085 -0.00575 0.00176 0.00694 29 14 C 1S 0.02544 -0.00075 0.00284 -0.01090 -0.00858 30 1PX -0.04549 0.00720 0.00882 -0.00549 0.00382 31 1PY 0.01844 0.00425 0.02068 0.02248 -0.00281 32 1PZ 0.01331 -0.00296 -0.00337 0.00193 -0.00149 33 15 H 1S 0.00335 0.01975 0.03170 0.01570 -0.00621 34 16 H 1S -0.00908 0.01889 0.03184 0.01626 -0.01063 16 17 18 19 20 16 7 H 1S 0.87140 17 8 H 1S 0.01864 0.85909 18 9 C 1S -0.00734 0.00340 1.11073 19 1PX -0.00047 -0.01931 -0.04467 1.02194 20 1PY -0.00175 0.00196 -0.04373 0.03166 1.00407 21 1PZ -0.01337 0.03537 -0.01785 0.00498 0.01390 22 10 H 1S -0.01618 0.03000 0.57512 -0.59605 -0.43801 23 11 C 1S -0.01082 0.00264 -0.00005 -0.00377 -0.00291 24 1PX 0.01105 -0.00091 0.00563 0.00387 -0.01001 25 1PY -0.00504 0.00141 -0.00189 0.00839 0.00723 26 1PZ -0.00088 -0.00922 0.00787 0.00051 -0.00856 27 12 H 1S 0.00777 -0.01734 0.03593 0.04143 -0.02680 28 13 H 1S -0.01481 0.05940 -0.00031 -0.00528 0.00059 29 14 C 1S 0.03562 -0.00688 -0.01993 -0.03105 -0.00315 30 1PX -0.00819 0.01114 0.01406 0.03501 0.01072 31 1PY -0.05810 -0.00450 0.01332 0.00534 -0.01600 32 1PZ 0.00387 -0.00242 -0.00479 -0.01131 -0.00451 33 15 H 1S -0.00589 0.00232 0.00346 0.00656 -0.00109 34 16 H 1S -0.00558 0.00454 0.00628 0.00969 0.00193 21 22 23 24 25 21 1PZ 1.01959 22 10 H 1S -0.29619 0.86539 23 11 C 1S 0.00232 0.02544 1.08738 24 1PX 0.02891 -0.04552 0.03609 1.02761 25 1PY 0.00327 -0.01833 -0.02025 -0.02913 0.99663 26 1PZ 0.00084 0.01333 -0.01040 0.02913 0.01088 27 12 H 1S 0.02384 -0.00908 0.50968 0.59708 -0.26892 28 13 H 1S 0.00943 0.00336 0.50559 0.17016 -0.25624 29 14 C 1S 0.02818 0.00823 0.20388 -0.03389 0.44188 30 1PX -0.06115 -0.00466 -0.03501 0.09463 -0.02839 31 1PY 0.03535 -0.00369 -0.44180 0.02627 -0.74235 32 1PZ 0.01653 0.00249 0.01416 -0.00943 0.01366 33 15 H 1S -0.00557 0.00254 -0.00655 0.00770 -0.00459 34 16 H 1S -0.01389 0.00724 -0.00776 0.00576 -0.00802 26 27 28 29 30 26 1PZ 1.13191 27 12 H 1S 0.53559 0.87775 28 13 H 1S -0.79065 0.01489 0.87162 29 14 C 1S 0.01440 -0.00777 -0.00654 1.08739 30 1PX -0.00947 0.00580 0.00770 0.03615 1.02772 31 1PY -0.01408 0.00801 0.00457 0.02016 0.02905 32 1PZ 0.06538 -0.00897 0.00347 -0.01037 0.02906 33 15 H 1S 0.00346 0.03848 -0.02357 0.50559 0.17132 34 16 H 1S -0.00898 -0.02384 0.03853 0.50968 0.59742 31 32 33 34 31 1PY 0.99650 32 1PZ -0.01100 1.13193 33 15 H 1S 0.25622 -0.79040 0.87163 34 16 H 1S 0.26713 0.53612 0.01489 0.87775 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08200 2 1PX 0.00000 0.98656 3 1PY 0.00000 0.00000 1.07266 4 1PZ 0.00000 0.00000 0.00000 1.11366 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85909 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.87140 7 4 C 1S 0.00000 1.11073 8 1PX 0.00000 0.00000 1.02178 9 1PY 0.00000 0.00000 0.00000 1.00421 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.01958 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86539 12 6 C 1S 0.00000 1.08200 13 1PX 0.00000 0.00000 0.98657 14 1PY 0.00000 0.00000 0.00000 1.07267 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.11365 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87140 17 8 H 1S 0.00000 0.85909 18 9 C 1S 0.00000 0.00000 1.11073 19 1PX 0.00000 0.00000 0.00000 1.02194 20 1PY 0.00000 0.00000 0.00000 0.00000 1.00407 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.01959 22 10 H 1S 0.00000 0.86539 23 11 C 1S 0.00000 0.00000 1.08738 24 1PX 0.00000 0.00000 0.00000 1.02761 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99663 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.13191 27 12 H 1S 0.00000 0.87775 28 13 H 1S 0.00000 0.00000 0.87162 29 14 C 1S 0.00000 0.00000 0.00000 1.08739 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02772 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.99650 32 1PZ 0.00000 1.13193 33 15 H 1S 0.00000 0.00000 0.87163 34 16 H 1S 0.00000 0.00000 0.00000 0.87775 Gross orbital populations: 1 1 1 C 1S 1.08200 2 1PX 0.98656 3 1PY 1.07266 4 1PZ 1.11366 5 2 H 1S 0.85909 6 3 H 1S 0.87140 7 4 C 1S 1.11073 8 1PX 1.02178 9 1PY 1.00421 10 1PZ 1.01958 11 5 H 1S 0.86539 12 6 C 1S 1.08200 13 1PX 0.98657 14 1PY 1.07267 15 1PZ 1.11365 16 7 H 1S 0.87140 17 8 H 1S 0.85909 18 9 C 1S 1.11073 19 1PX 1.02194 20 1PY 1.00407 21 1PZ 1.01959 22 10 H 1S 0.86539 23 11 C 1S 1.08738 24 1PX 1.02761 25 1PY 0.99663 26 1PZ 1.13191 27 12 H 1S 0.87775 28 13 H 1S 0.87162 29 14 C 1S 1.08739 30 1PX 1.02772 31 1PY 0.99650 32 1PZ 1.13193 33 15 H 1S 0.87163 34 16 H 1S 0.87775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254889 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859089 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156305 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254887 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.871404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859086 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156314 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865391 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871623 0.000000 0.000000 0.000000 14 C 0.000000 4.243540 0.000000 0.000000 15 H 0.000000 0.000000 0.871632 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254889 2 H 0.140911 3 H 0.128597 4 C -0.156305 5 H 0.134608 6 C -0.254887 7 H 0.128596 8 H 0.140914 9 C -0.156314 10 H 0.134609 11 C -0.243537 12 H 0.122245 13 H 0.128377 14 C -0.243540 15 H 0.128368 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014619 4 C -0.021697 6 C 0.014623 9 C -0.021705 11 C 0.007085 14 C 0.007074 APT charges: 1 1 C -0.254889 2 H 0.140911 3 H 0.128597 4 C -0.156305 5 H 0.134608 6 C -0.254887 7 H 0.128596 8 H 0.140914 9 C -0.156314 10 H 0.134609 11 C -0.243537 12 H 0.122245 13 H 0.128377 14 C -0.243540 15 H 0.128368 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014619 4 C -0.021697 6 C 0.014623 9 C -0.021705 11 C 0.007085 14 C 0.007074 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0004 Z= 0.2494 Tot= 0.5167 N-N= 1.465311609943D+02 E-N=-2.511314015785D+02 KE=-2.116453772241D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.075092 -1.102322 2 O -0.946652 -0.975135 3 O -0.944848 -0.963530 4 O -0.796567 -0.808408 5 O -0.757997 -0.774283 6 O -0.625964 -0.661280 7 O -0.616353 -0.613078 8 O -0.592565 -0.598002 9 O -0.512982 -0.471820 10 O -0.497592 -0.525328 11 O -0.495994 -0.488774 12 O -0.471816 -0.475545 13 O -0.469793 -0.482087 14 O -0.420442 -0.429126 15 O -0.416469 -0.418818 16 O -0.395577 -0.424550 17 O -0.348248 -0.370183 18 V 0.054431 -0.251980 19 V 0.147468 -0.186531 20 V 0.156868 -0.183714 21 V 0.170403 -0.193743 22 V 0.171293 -0.167644 23 V 0.186960 -0.185792 24 V 0.202051 -0.242541 25 V 0.211699 -0.222165 26 V 0.213573 -0.235153 27 V 0.229042 -0.223178 28 V 0.232567 -0.228066 29 V 0.232697 -0.216055 30 V 0.238189 -0.227290 31 V 0.240657 -0.235136 32 V 0.240685 -0.176973 33 V 0.242182 -0.231098 34 V 0.247332 -0.211742 Total kinetic energy from orbitals=-2.116453772241D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.019 41.015 2.546 -0.004 21.043 This type of calculation cannot be archived. MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 3 minutes 0.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 17:32:11 2018.