Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7936. 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 05-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=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=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.26197 -0.70287 -0.28488 C 0.38285 -1.40947 0.50983 C -1.45487 -0.69397 -0.25449 C -1.45813 0.6878 -0.25359 C 0.37637 1.41105 0.50955 C 1.25861 0.70822 -0.28516 H 0.27165 -2.48016 0.40125 H -1.98099 -1.25192 0.50991 H -1.98693 1.24207 0.51168 H 0.26035 2.48121 0.40056 H 1.84346 1.22674 -1.04441 H 1.84953 -1.21893 -1.04373 H 0.0658 -1.03989 1.48003 H 0.0618 1.04051 1.48021 H -1.28948 -1.24523 -1.17228 H -1.296 1.24104 -1.17079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261968 -0.702868 -0.284882 2 6 0 0.382851 -1.409472 0.509832 3 6 0 -1.454872 -0.693968 -0.254492 4 6 0 -1.458133 0.687801 -0.253586 5 6 0 0.376371 1.411051 0.509549 6 6 0 1.258614 0.708217 -0.285162 7 1 0 0.271646 -2.480160 0.401252 8 1 0 -1.980990 -1.251915 0.509908 9 1 0 -1.986927 1.242068 0.511679 10 1 0 0.260354 2.481207 0.400561 11 1 0 1.843464 1.226740 -1.044411 12 1 0 1.849528 -1.218926 -1.043725 13 1 0 0.065802 -1.039891 1.480032 14 1 0 0.061803 1.040507 1.480213 15 1 0 -1.289479 -1.245229 -1.172277 16 1 0 -1.296002 1.241035 -1.170793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379749 0.000000 3 C 2.717025 2.115033 0.000000 4 C 3.055141 2.893196 1.381773 0.000000 5 C 2.425707 2.820530 2.892804 2.114443 0.000000 6 C 1.411089 2.425610 3.054516 2.717007 1.379817 7 H 2.147157 1.081910 2.569309 3.668368 3.894126 8 H 3.383773 2.369086 1.082780 2.149140 3.556478 9 H 3.869445 3.556194 2.149031 1.082804 2.369333 10 H 3.407550 3.894140 3.667810 2.568543 1.081930 11 H 2.153697 3.390970 3.897706 3.437499 2.145023 12 H 1.089672 2.144992 3.437663 3.898788 3.391111 13 H 2.158546 1.085541 2.332528 2.883180 2.654319 14 H 2.755960 2.654639 2.884078 2.332524 1.085562 15 H 2.755269 2.377636 1.083316 2.146868 3.558008 16 H 3.332688 3.559246 2.146878 1.083339 2.376823 6 7 8 9 10 6 C 0.000000 7 H 3.407494 0.000000 8 H 3.869016 2.568027 0.000000 9 H 3.384300 4.355264 2.493991 0.000000 10 H 2.147145 4.961380 4.355661 2.568674 0.000000 11 H 1.089667 4.278044 4.815193 4.134434 2.483519 12 H 2.153712 2.483623 4.133731 4.816032 4.278133 13 H 2.755829 1.811219 2.274962 3.218500 3.687986 14 H 2.158546 3.688263 3.220201 2.275078 1.811267 15 H 3.331021 2.537353 1.818785 3.083632 4.331527 16 H 2.755776 4.333144 3.083628 1.818816 2.535631 11 12 13 14 15 11 H 0.000000 12 H 2.445674 0.000000 13 H 3.830210 3.095655 0.000000 14 H 3.095598 3.830308 2.080402 0.000000 15 H 3.992783 3.141748 2.985581 3.753166 0.000000 16 H 3.142041 3.995236 3.752866 2.985243 2.486273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992257 3.8660777 2.4555714 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.384773908465 -1.328228027569 -0.538348960189 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 C2 Shell 2 SP 6 bf 5 - 8 0.723483539701 -2.663516071971 0.963442853781 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 C3 Shell 3 SP 6 bf 9 - 12 -2.749309638404 -1.311409464986 -0.480920183010 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 C4 Shell 4 SP 6 bf 13 - 16 -2.755472035323 1.299755523925 -0.479208091134 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 C5 Shell 5 SP 6 bf 17 - 20 0.711238114360 2.666499949534 0.962908061286 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 C6 Shell 6 SP 6 bf 21 - 24 2.378435767016 1.338336172654 -0.538878083506 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 25 - 25 0.513336545094 -4.686823165738 0.758256390273 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 26 - 26 -3.743528571985 -2.365776491652 0.963586472967 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 H9 Shell 9 S 6 bf 27 - 27 -3.754747876036 2.347168358421 0.966933177949 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 H10 Shell 10 S 6 bf 28 - 28 0.491997757601 4.688801708999 0.756950589515 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 H11 Shell 11 S 6 bf 29 - 29 3.483642095834 2.318202636256 -1.973650760173 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 H12 Shell 12 S 6 bf 30 - 30 3.495101395104 -2.303436316254 -1.972354408046 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 31 - 31 0.124347758996 -1.965109198053 2.796855147907 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 H14 Shell 14 S 6 bf 32 - 32 0.116790744191 1.966273269350 2.797197188337 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 H15 Shell 15 S 6 bf 33 - 33 -2.436762164107 -2.353141782727 -2.215282481881 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 -2.449088847672 2.345216271326 -2.212478128300 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 144.0468664013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860225150 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42077 -0.30426 -0.28764 -0.26953 0.18332 2 1PX -0.08936 -0.01562 0.08266 -0.14944 0.01640 3 1PY 0.06831 -0.06935 0.20487 -0.20431 -0.12106 4 1PZ 0.05896 -0.01164 -0.06470 0.17740 0.00865 5 2 C 1S 0.34935 -0.08964 -0.47049 0.36875 0.04121 6 1PX 0.04125 -0.11777 -0.05597 -0.05829 0.16475 7 1PY 0.09856 -0.04009 0.01101 -0.08505 0.02344 8 1PZ -0.05785 0.03553 0.05753 0.12101 -0.05073 9 3 C 1S 0.27703 0.50607 -0.11973 -0.12822 -0.40896 10 1PX 0.04578 -0.04518 -0.03295 0.05756 0.03621 11 1PY 0.06296 0.14397 0.08498 -0.08295 0.27854 12 1PZ 0.01262 -0.00500 -0.01091 0.06218 0.00334 13 4 C 1S 0.27706 0.50625 0.11900 -0.12789 0.40902 14 1PX 0.04609 -0.04448 0.03270 0.05721 -0.03765 15 1PY -0.06275 -0.14405 0.08536 0.08338 0.27831 16 1PZ 0.01252 -0.00518 0.01095 0.06223 -0.00303 17 5 C 1S 0.34936 -0.08895 0.47067 0.36862 -0.04147 18 1PX 0.04167 -0.11792 0.05607 -0.05869 -0.16485 19 1PY -0.09836 0.03956 0.01123 0.08482 0.02271 20 1PZ -0.05782 0.03543 -0.05757 0.12102 0.05067 21 6 C 1S 0.42075 -0.30385 0.28802 -0.26967 -0.18312 22 1PX -0.08902 -0.01608 -0.08357 -0.15036 -0.01564 23 1PY -0.06872 0.06956 0.20444 0.20357 -0.12127 24 1PZ 0.05900 -0.01157 0.06467 0.17733 -0.00876 25 7 H 1S 0.12144 -0.01645 -0.22677 0.21655 -0.00740 26 8 H 1S 0.11321 0.21062 -0.07952 -0.01914 -0.28971 27 9 H 1S 0.11322 0.21074 0.07916 -0.01897 0.28969 28 10 H 1S 0.12146 -0.01612 0.22684 0.21648 0.00729 29 11 H 1S 0.13872 -0.12355 0.13527 -0.18308 -0.11903 30 12 H 1S 0.13872 -0.12374 -0.13510 -0.18301 0.11922 31 13 H 1S 0.16155 -0.00782 -0.17522 0.23630 -0.03410 32 14 H 1S 0.16154 -0.00761 0.17527 0.23627 0.03389 33 15 H 1S 0.11893 0.19656 -0.08220 -0.05956 -0.27192 34 16 H 1S 0.11893 0.19669 0.08197 -0.05931 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.28055 -0.00134 0.02507 -0.01989 -0.01982 2 1PX -0.07086 -0.13094 0.20761 0.18576 0.14069 3 1PY 0.16655 0.29696 0.03843 0.28652 -0.05493 4 1PZ 0.11732 0.23153 -0.13241 -0.16014 -0.07113 5 2 C 1S 0.23978 -0.06016 -0.00932 -0.00419 0.02869 6 1PX -0.14974 -0.01635 -0.08300 -0.24094 -0.00985 7 1PY -0.11945 0.34622 -0.09897 -0.04858 -0.04970 8 1PZ 0.25301 0.15525 0.15866 0.30675 0.14778 9 3 C 1S -0.14384 -0.01039 -0.00302 -0.02076 0.02206 10 1PX 0.03152 0.00537 -0.20013 0.11039 0.11436 11 1PY 0.09382 0.09563 -0.04546 -0.19047 0.56166 12 1PZ 0.04989 0.13632 0.42609 -0.22210 -0.02966 13 4 C 1S 0.14382 -0.01033 -0.00308 -0.02077 0.02207 14 1PX -0.03215 0.00580 -0.20026 0.10945 0.11706 15 1PY 0.09354 -0.09575 0.04391 0.19129 -0.56108 16 1PZ -0.04956 0.13633 0.42622 -0.22187 -0.03018 17 5 C 1S -0.23983 -0.06007 -0.00915 -0.00427 0.02887 18 1PX 0.15009 -0.01473 -0.08327 -0.24107 -0.00976 19 1PY -0.11890 -0.34622 0.09856 0.04772 0.04838 20 1PZ -0.25299 0.15548 0.15892 0.30670 0.14803 21 6 C 1S 0.28063 -0.00139 0.02503 -0.01991 -0.01973 22 1PX 0.07006 -0.12952 0.20773 0.18713 0.13991 23 1PY 0.16670 -0.29752 -0.03753 -0.28571 0.05551 24 1PZ -0.11747 0.23171 -0.13227 -0.16012 -0.07055 25 7 H 1S 0.18741 -0.26315 0.05775 0.03524 0.03437 26 8 H 1S -0.07763 0.02113 0.28216 -0.07452 -0.25529 27 9 H 1S 0.07771 0.02128 0.28215 -0.07457 -0.25514 28 10 H 1S -0.18744 -0.26312 0.05772 0.03528 0.03344 29 11 H 1S 0.25962 -0.24394 0.13827 0.04722 0.10197 30 12 H 1S -0.25959 -0.24387 0.13840 0.04719 0.10247 31 13 H 1S 0.24393 0.14803 0.10451 0.23689 0.10507 32 14 H 1S -0.24391 0.14811 0.10473 0.23675 0.10557 33 15 H 1S -0.12486 -0.11912 -0.24206 0.19876 -0.16995 34 16 H 1S 0.12466 -0.11919 -0.24209 0.19874 -0.17014 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.06363 0.02310 -0.06561 0.04690 -0.02035 2 1PX -0.14271 0.28505 -0.25127 0.04099 -0.14732 3 1PY 0.00368 -0.18389 0.02463 0.38730 -0.00608 4 1PZ 0.20112 0.27639 0.20648 0.19850 0.13730 5 2 C 1S 0.05078 -0.00694 0.05269 0.00579 0.01050 6 1PX 0.08621 0.31268 0.11396 0.07504 0.10611 7 1PY 0.48486 0.04714 -0.01108 -0.32979 -0.05633 8 1PZ 0.11768 0.22643 -0.29454 -0.03775 -0.23670 9 3 C 1S 0.02235 0.01008 0.00112 0.00362 0.00035 10 1PX -0.00008 -0.30311 0.11932 -0.16866 -0.15843 11 1PY -0.00273 -0.03478 -0.00142 0.10824 -0.00161 12 1PZ 0.04563 -0.18956 -0.26990 -0.04886 0.37571 13 4 C 1S -0.02233 0.01002 -0.00109 0.00355 -0.00035 14 1PX 0.00045 -0.30340 -0.11903 -0.16796 0.15866 15 1PY -0.00430 0.03356 -0.00227 -0.10900 -0.00035 16 1PZ -0.04536 -0.18960 0.26992 -0.04956 -0.37570 17 5 C 1S -0.05071 -0.00707 -0.05268 0.00570 -0.01052 18 1PX -0.08865 0.31304 -0.11377 0.07323 -0.10608 19 1PY 0.48454 -0.04535 -0.01171 0.33006 -0.05757 20 1PZ -0.11754 0.22632 0.29471 -0.03702 0.23686 21 6 C 1S -0.06371 0.02311 0.06554 0.04700 0.02025 22 1PX 0.14290 0.28434 0.25103 0.04349 0.14710 23 1PY 0.00442 0.18538 0.02618 -0.38702 -0.00468 24 1PZ -0.20150 0.27614 -0.20684 0.19816 -0.13792 25 7 H 1S -0.34729 -0.08492 0.05367 0.26979 0.06225 26 8 H 1S 0.03466 0.02500 -0.20550 -0.00862 0.28231 27 9 H 1S -0.03528 0.02497 0.20547 -0.00905 -0.28241 28 10 H 1S 0.34740 -0.08476 -0.05389 0.26965 -0.06293 29 11 H 1S 0.12709 0.05444 0.27272 -0.22219 0.16221 30 12 H 1S -0.12680 0.05435 -0.27247 -0.22282 -0.16172 31 13 H 1S 0.18681 0.09125 -0.20032 -0.15885 -0.18434 32 14 H 1S -0.18657 0.09122 0.20052 -0.15818 0.18477 33 15 H 1S -0.02485 0.09162 0.19990 -0.03157 -0.27938 34 16 H 1S 0.02416 0.09178 -0.19982 -0.03111 0.27936 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03066 0.09826 1 1 C 1S -0.00034 0.00637 -0.00423 -0.01678 0.05368 2 1PX 0.21280 0.33789 -0.22822 -0.34412 0.30362 3 1PY -0.03508 -0.02033 0.04674 0.00853 -0.00213 4 1PZ 0.25949 0.29207 -0.20848 -0.29307 0.29859 5 2 C 1S -0.05827 -0.04340 -0.08128 0.01803 0.04915 6 1PX 0.46889 0.02699 0.48003 0.03145 -0.34799 7 1PY -0.15956 -0.03535 -0.14352 0.00615 0.09727 8 1PZ 0.26394 -0.04727 0.28391 0.02227 -0.18001 9 3 C 1S 0.02692 0.07460 0.04550 -0.06993 -0.05840 10 1PX -0.20931 0.48140 0.21549 -0.48685 -0.34845 11 1PY -0.02497 -0.09851 -0.04185 0.06910 0.05551 12 1PZ -0.10562 0.18781 0.09143 -0.19686 -0.14648 13 4 C 1S -0.02422 0.07559 0.04519 0.07025 0.05852 14 1PX 0.22645 0.47313 0.21268 0.48753 0.34846 15 1PY -0.02042 0.10139 0.04243 0.07143 0.05707 16 1PZ 0.11228 0.18377 0.09025 0.19720 0.14645 17 5 C 1S 0.05674 -0.04554 -0.08127 -0.01841 -0.04933 18 1PX -0.46686 0.04349 0.47950 -0.02902 0.34789 19 1PY -0.16038 0.04120 0.14577 0.00671 0.09907 20 1PZ -0.26508 -0.03777 0.28358 -0.02083 0.17996 21 6 C 1S 0.00059 0.00639 -0.00429 0.01678 -0.05367 22 1PX -0.20034 0.34545 -0.22959 0.34303 -0.30377 23 1PY -0.03543 0.02336 -0.04795 0.01005 -0.00370 24 1PZ -0.24871 0.30111 -0.20965 0.29194 -0.29855 25 7 H 1S 0.04146 0.00802 0.00709 0.00184 0.02127 26 8 H 1S 0.05238 0.00922 0.04847 0.04316 -0.00076 27 9 H 1S -0.05193 0.01096 0.04862 -0.04292 0.00084 28 10 H 1S -0.04113 0.00943 0.00711 -0.00187 -0.02127 29 11 H 1S 0.05359 -0.00757 -0.03353 -0.01110 0.00103 30 12 H 1S -0.05381 -0.00574 -0.03353 0.01087 -0.00102 31 13 H 1S -0.00838 -0.09692 0.01180 0.07275 -0.01729 32 14 H 1S 0.00482 -0.09717 0.01220 -0.07274 0.01731 33 15 H 1S 0.07602 0.02210 0.04260 0.03132 0.00193 34 16 H 1S -0.07531 0.02489 0.04289 -0.03121 -0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.14342 0.07198 -0.00643 0.02411 -0.24154 2 1PX 0.05574 -0.29658 0.00677 -0.00115 0.07165 3 1PY 0.56933 -0.06309 -0.03685 -0.01769 0.15090 4 1PZ -0.04739 0.29512 0.00624 0.00468 -0.06947 5 2 C 1S 0.03956 -0.14400 -0.02898 -0.01906 0.14515 6 1PX 0.12942 -0.22010 -0.00095 -0.00915 0.10806 7 1PY 0.22618 -0.08974 0.00225 -0.03996 0.40413 8 1PZ -0.02695 0.31174 -0.00541 -0.01824 0.08018 9 3 C 1S 0.01090 0.00311 0.20552 -0.02282 0.01627 10 1PX 0.00017 0.01144 0.06475 0.17292 0.00059 11 1PY 0.02358 -0.00172 0.62732 0.02865 -0.01603 12 1PZ 0.00049 -0.00454 0.03069 -0.39885 -0.04772 13 4 C 1S -0.01086 0.00309 -0.20483 -0.02706 0.01620 14 1PX -0.00028 0.01140 -0.07148 0.17139 0.00040 15 1PY 0.02360 0.00201 0.62759 -0.01399 0.01642 16 1PZ -0.00048 -0.00452 -0.02136 -0.39970 -0.04771 17 5 C 1S -0.03959 -0.14407 0.02944 -0.01829 0.14569 18 1PX -0.13060 -0.22046 0.00116 -0.00923 0.11054 19 1PY 0.22569 0.08880 0.00161 0.04002 -0.40382 20 1PZ 0.02709 0.31197 0.00569 -0.01837 0.07966 21 6 C 1S -0.14336 0.07233 0.00605 0.02410 -0.24246 22 1PX -0.05860 -0.29683 -0.00649 -0.00120 0.07294 23 1PY 0.56913 0.06148 -0.03717 0.01679 -0.15052 24 1PZ 0.04731 0.29524 -0.00642 0.00447 -0.06989 25 7 H 1S 0.24689 0.04548 0.02674 -0.02788 0.29830 26 8 H 1S 0.00906 0.00543 0.16097 0.41413 0.02802 27 9 H 1S -0.00908 0.00530 -0.16990 0.41067 0.02791 28 10 H 1S -0.24693 0.04565 -0.02641 -0.02859 0.29804 29 11 H 1S -0.11072 0.31071 0.01461 -0.02062 0.16617 30 12 H 1S 0.11085 0.31077 -0.01442 -0.02095 0.16608 31 13 H 1S -0.07528 -0.20579 0.01924 0.03877 -0.28626 32 14 H 1S 0.07514 -0.20592 -0.01993 0.03850 -0.28595 33 15 H 1S 0.00325 -0.00745 0.17046 -0.36382 -0.06334 34 16 H 1S -0.00331 -0.00751 -0.16282 -0.36756 -0.06344 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S 0.35256 -0.34035 -0.00657 -0.07375 -0.15156 2 1PX -0.24875 -0.13158 0.05815 -0.04260 0.07929 3 1PY -0.03188 -0.05552 0.03310 0.00461 -0.28421 4 1PZ 0.17406 0.15576 -0.08035 0.07041 -0.10150 5 2 C 1S -0.21358 0.16663 0.39959 -0.00848 -0.18674 6 1PX -0.23221 -0.01968 -0.04567 -0.01078 0.05011 7 1PY -0.03969 0.11589 -0.14257 0.01542 0.36997 8 1PZ 0.34126 0.15097 0.14483 -0.01121 0.00758 9 3 C 1S -0.00716 0.08904 0.09904 -0.47071 -0.02686 10 1PX 0.01916 -0.03855 -0.02231 0.13196 -0.00488 11 1PY -0.00756 0.02372 -0.06812 -0.03069 -0.04028 12 1PZ 0.00293 0.01457 -0.01948 -0.06233 0.02912 13 4 C 1S 0.00708 -0.08910 0.09943 0.47080 0.02680 14 1PX -0.01923 0.03847 -0.02267 -0.13194 0.00504 15 1PY -0.00771 0.02389 0.06776 -0.03136 -0.04025 16 1PZ -0.00258 -0.01449 -0.01966 0.06235 -0.02909 17 5 C 1S 0.21323 -0.16699 0.39968 0.00809 0.18646 18 1PX 0.23189 0.01921 -0.04616 0.01076 -0.05160 19 1PY -0.03779 0.11572 0.14287 0.01530 0.36956 20 1PZ -0.34139 -0.15146 0.14475 0.01112 -0.00799 21 6 C 1S -0.35203 0.34006 -0.00591 0.07387 0.15128 22 1PX 0.24854 0.13174 0.05843 0.04257 -0.07799 23 1PY -0.03045 -0.05515 -0.03321 0.00492 -0.28473 24 1PZ -0.17374 -0.15563 -0.08065 -0.07044 0.10175 25 7 H 1S 0.14819 0.00161 -0.38427 0.00032 0.43442 26 8 H 1S 0.00299 -0.07171 -0.07826 0.40765 -0.02320 27 9 H 1S -0.00324 0.07174 -0.07823 -0.40781 0.02317 28 10 H 1S -0.14890 -0.00123 -0.38466 0.00009 -0.43407 29 11 H 1S 0.04822 -0.39958 -0.05207 -0.11441 0.11044 30 12 H 1S -0.04834 0.39995 -0.05149 0.11423 -0.11008 31 13 H 1S -0.20111 -0.31391 -0.32124 -0.00296 0.02484 32 14 H 1S 0.20162 0.31441 -0.32107 0.00323 -0.02449 33 15 H 1S 0.00460 -0.03596 -0.10338 0.25300 0.01893 34 16 H 1S -0.00420 0.03605 -0.10372 -0.25304 -0.01879 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24461 0.24928 1 1 C 1S -0.29806 -0.01246 0.01772 -0.06275 2 1PX -0.06865 0.01091 0.03834 -0.19817 3 1PY 0.24344 -0.02381 -0.01462 0.05164 4 1PZ 0.12811 -0.01440 -0.02834 0.26124 5 2 C 1S 0.09244 0.00272 0.10154 -0.31182 6 1PX 0.12705 0.00396 -0.04633 0.02386 7 1PY -0.14315 0.02446 0.01091 -0.08965 8 1PZ -0.22872 0.01116 0.05675 -0.17364 9 3 C 1S -0.04534 0.10273 -0.36063 0.06495 10 1PX 0.00370 0.16479 0.04932 0.01040 11 1PY 0.03334 0.00967 0.27301 -0.01631 12 1PZ 0.00757 -0.45053 0.05376 0.00104 13 4 C 1S -0.04505 -0.11243 -0.35767 -0.06463 14 1PX 0.00388 -0.16321 0.05514 -0.01036 15 1PY -0.03326 0.00091 -0.27276 -0.01610 16 1PZ 0.00738 0.45171 0.04123 -0.00112 17 5 C 1S 0.09239 0.00031 0.10188 0.31151 18 1PX 0.12626 -0.00531 -0.04619 -0.02323 19 1PY 0.14332 0.02426 -0.01175 -0.08961 20 1PZ -0.22864 -0.00969 0.05727 0.17358 21 6 C 1S -0.29831 0.01280 0.01761 0.06279 22 1PX -0.06750 -0.00973 0.03875 0.19778 23 1PY -0.24344 -0.02357 0.01546 0.05249 24 1PZ 0.12830 0.01362 -0.02904 -0.26125 25 7 H 1S -0.19936 0.02333 -0.06184 0.10427 26 8 H 1S 0.04102 0.27560 0.32777 -0.05609 27 9 H 1S 0.04087 -0.26650 0.33494 0.05579 28 10 H 1S -0.19904 -0.02534 -0.06136 -0.10412 29 11 H 1S 0.39645 0.01032 -0.05180 -0.28372 30 12 H 1S 0.39629 -0.01158 -0.05108 0.28374 31 13 H 1S 0.17211 -0.01777 -0.12806 0.38458 32 14 H 1S 0.17185 0.01421 -0.12885 -0.38423 33 15 H 1S 0.04592 -0.42131 0.38001 -0.05691 34 16 H 1S 0.04558 0.43125 0.36837 0.05657 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05286 1.00965 3 1PY -0.02887 -0.02689 0.99296 4 1PZ -0.03460 -0.00532 0.02304 1.05064 5 2 C 1S 0.29855 -0.36354 -0.23967 0.25178 1.12397 6 1PX 0.33348 0.19769 -0.30590 0.62747 -0.03112 7 1PY 0.25683 -0.34340 -0.06798 0.12916 -0.03056 8 1PZ -0.27031 0.51638 0.18192 0.07719 0.03544 9 3 C 1S -0.00181 0.02101 -0.00423 0.02367 0.01368 10 1PX -0.00221 -0.00766 -0.00051 -0.01317 0.13446 11 1PY 0.00067 -0.02389 0.00593 -0.02099 -0.01911 12 1PZ 0.00572 0.00274 -0.00784 0.00325 0.04801 13 4 C 1S -0.00624 0.03933 -0.00569 0.02949 -0.00428 14 1PX -0.01330 0.21602 -0.02263 0.17245 -0.03244 15 1PY -0.00015 0.02978 -0.00575 0.02499 -0.00098 16 1PZ -0.00548 0.08622 -0.01086 0.06737 -0.01399 17 5 C 1S -0.00276 -0.00707 -0.00750 -0.01581 -0.03375 18 1PX -0.00245 0.00223 -0.02569 -0.02076 0.04130 19 1PY 0.01310 0.01871 0.01551 0.00109 0.02955 20 1PZ -0.00891 -0.01478 0.00065 -0.01487 0.01848 21 6 C 1S 0.28491 0.01543 0.48762 0.03080 -0.00277 22 1PX 0.01773 0.36972 0.01604 0.24249 -0.00711 23 1PY -0.48752 -0.01111 -0.64803 -0.01575 0.00746 24 1PZ 0.03098 0.24233 0.01729 0.31149 -0.01580 25 7 H 1S -0.01343 0.01602 0.00256 -0.00267 0.55288 26 8 H 1S 0.00800 0.03164 -0.00786 0.03353 -0.00043 27 9 H 1S 0.00203 -0.00866 0.00210 -0.00719 0.00895 28 10 H 1S 0.04892 0.00291 0.06705 0.00969 0.01343 29 11 H 1S -0.01954 -0.00762 -0.01996 -0.01002 0.03982 30 12 H 1S 0.56720 0.42653 -0.37917 -0.56395 -0.01270 31 13 H 1S 0.00167 0.02990 0.00614 0.00067 0.55216 32 14 H 1S -0.01652 -0.03877 -0.01718 -0.03440 0.00452 33 15 H 1S 0.00072 0.02818 -0.00421 0.02074 0.00667 34 16 H 1S 0.00161 -0.00246 -0.00099 -0.00103 0.00883 6 7 8 9 10 6 1PX 0.98526 7 1PY -0.00319 1.08814 8 1PZ -0.02449 0.04787 1.07116 9 3 C 1S -0.10896 0.04794 -0.06670 1.11902 10 1PX -0.40012 0.14809 -0.22225 -0.01100 1.02281 11 1PY 0.08488 -0.01679 0.04945 -0.05840 0.00967 12 1PZ -0.17393 0.05757 -0.09441 -0.00612 -0.03906 13 4 C 1S -0.00868 -0.00410 -0.01257 0.30557 0.07282 14 1PX 0.00875 -0.00741 -0.01813 0.07508 0.66171 15 1PY -0.02249 0.01010 -0.01460 -0.49418 0.05476 16 1PZ 0.00308 -0.00283 -0.00977 0.02992 0.22474 17 5 C 1S 0.04146 -0.02936 0.01853 -0.00427 -0.03247 18 1PX -0.22927 0.07162 -0.12799 -0.00869 0.00858 19 1PY -0.07282 0.02695 -0.04493 0.00406 0.00736 20 1PZ -0.12797 0.04424 -0.11514 -0.01253 -0.01823 21 6 C 1S -0.00238 -0.01312 -0.00890 -0.00625 -0.01328 22 1PX 0.00220 -0.01881 -0.01476 0.03930 0.21626 23 1PY 0.02562 0.01554 -0.00073 0.00588 0.02378 24 1PZ -0.02081 -0.00120 -0.01490 0.02946 0.17265 25 7 H 1S -0.07091 -0.80691 -0.10544 -0.00498 -0.00257 26 8 H 1S -0.02493 0.00033 -0.01256 0.55476 -0.38287 27 9 H 1S -0.03438 0.01407 -0.02079 -0.00970 -0.01898 28 10 H 1S -0.01325 0.00993 -0.00218 0.00903 -0.00549 29 11 H 1S 0.05907 0.02681 -0.01998 0.00346 0.00329 30 12 H 1S -0.01420 -0.00704 0.02010 0.00420 0.02528 31 13 H 1S -0.24789 0.30616 0.70748 0.00532 0.02228 32 14 H 1S -0.00090 0.01640 0.00241 -0.00851 -0.05389 33 15 H 1S -0.01387 0.00269 -0.01078 0.55445 0.14554 34 16 H 1S -0.03348 0.01335 -0.01846 -0.00745 -0.01684 11 12 13 14 15 11 1PY 1.02279 12 1PZ 0.00801 1.11570 13 4 C 1S 0.49446 0.03063 1.11900 14 1PX -0.04878 0.22474 -0.01125 1.02289 15 1PY -0.64641 0.02007 0.05836 -0.00964 1.02272 16 1PZ -0.02010 0.19353 -0.00603 -0.03896 -0.00830 17 5 C 1S 0.00085 -0.01398 0.01375 0.13455 0.01974 18 1PX 0.02249 0.00300 -0.10896 -0.39932 -0.08664 19 1PY 0.01025 0.00282 -0.04853 -0.14997 -0.01785 20 1PZ 0.01451 -0.00982 -0.06671 -0.22179 -0.05037 21 6 C 1S 0.00009 -0.00547 -0.00181 -0.00222 -0.00069 22 1PX -0.02883 0.08632 0.02103 -0.00770 0.02387 23 1PY -0.00581 0.01132 0.00435 0.00045 0.00604 24 1PZ -0.02425 0.06745 0.02368 -0.01325 0.02093 25 7 H 1S -0.00106 -0.00026 0.00903 -0.00538 -0.01367 26 8 H 1S -0.39994 0.59487 -0.00972 -0.01903 0.01499 27 9 H 1S -0.01503 -0.01898 0.55472 -0.38474 0.39726 28 10 H 1S 0.01366 -0.00214 -0.00498 -0.00256 0.00106 29 11 H 1S -0.00006 0.00161 0.00421 0.02531 0.00148 30 12 H 1S -0.00136 0.00860 0.00346 0.00329 0.00007 31 13 H 1S 0.00140 0.01240 -0.00851 -0.05379 -0.00745 32 14 H 1S 0.00723 -0.01927 0.00532 0.02225 -0.00129 33 15 H 1S -0.39572 -0.69533 -0.00744 -0.01683 0.01199 34 16 H 1S -0.01206 0.00262 0.55445 0.14322 0.39730 16 17 18 19 20 16 1PZ 1.11574 17 5 C 1S 0.04804 1.12398 18 1PX -0.17361 -0.03125 0.98511 19 1PY -0.05832 0.03042 0.00268 1.08811 20 1PZ -0.09418 0.03543 -0.02427 -0.04798 1.07118 21 6 C 1S 0.00571 0.29851 0.33460 -0.25539 -0.27032 22 1PX 0.00269 -0.36468 0.19493 0.34483 0.51696 23 1PY 0.00784 0.23801 0.30735 -0.06507 -0.17954 24 1PZ 0.00322 0.25168 0.62786 -0.12628 0.07684 25 7 H 1S -0.00214 0.01342 -0.01320 -0.00998 -0.00218 26 8 H 1S -0.01894 0.00898 -0.03439 -0.01427 -0.02080 27 9 H 1S 0.59550 -0.00045 -0.02487 -0.00045 -0.01251 28 10 H 1S -0.00023 0.55287 -0.07458 0.80655 -0.10574 29 11 H 1S 0.00860 -0.01270 -0.01421 0.00699 0.02011 30 12 H 1S 0.00160 0.03982 0.05915 -0.02656 -0.02003 31 13 H 1S -0.01921 0.00453 -0.00081 -0.01641 0.00243 32 14 H 1S 0.01236 0.55216 -0.24598 -0.30694 0.70781 33 15 H 1S 0.00268 0.00880 -0.03332 -0.01346 -0.01838 34 16 H 1S -0.69489 0.00668 -0.01394 -0.00275 -0.01083 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.05271 1.00947 23 1PY 0.02911 0.02698 0.99321 24 1PZ -0.03461 -0.00515 -0.02303 1.05074 25 7 H 1S 0.04892 0.00325 -0.06704 0.00973 0.86533 26 8 H 1S 0.00204 -0.00863 -0.00214 -0.00717 0.00682 27 9 H 1S 0.00803 0.03156 0.00804 0.03351 -0.00197 28 10 H 1S -0.01343 0.01606 -0.00248 -0.00265 0.00219 29 11 H 1S 0.56720 0.42456 0.38096 -0.56423 -0.01274 30 12 H 1S -0.01954 -0.00770 0.01993 -0.01000 -0.01991 31 13 H 1S -0.01653 -0.03885 0.01699 -0.03438 -0.00634 32 14 H 1S 0.00167 0.02995 -0.00600 0.00069 0.00059 33 15 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00618 34 16 H 1S 0.00072 0.02829 0.00437 0.02084 -0.00233 26 27 28 29 30 26 8 H 1S 0.86254 27 9 H 1S -0.02605 0.86255 28 10 H 1S -0.00197 0.00680 0.86534 29 11 H 1S 0.00247 0.00014 -0.01991 0.86249 30 12 H 1S 0.00015 0.00247 -0.01274 -0.01510 0.86250 31 13 H 1S 0.00611 0.00586 0.00060 0.00759 0.07759 32 14 H 1S 0.00584 0.00610 -0.00635 0.07757 0.00759 33 15 H 1S -0.01059 0.07693 -0.00232 0.00308 0.00670 34 16 H 1S 0.07690 -0.01060 0.00620 0.00669 0.00308 31 32 33 34 31 13 H 1S 0.85078 32 14 H 1S 0.04884 0.85080 33 15 H 1S 0.00105 0.00253 0.85614 34 16 H 1S 0.00253 0.00104 -0.02616 0.85613 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00965 3 1PY 0.00000 0.00000 0.99296 4 1PZ 0.00000 0.00000 0.00000 1.05064 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PX 0.98526 7 1PY 0.00000 1.08814 8 1PZ 0.00000 0.00000 1.07116 9 3 C 1S 0.00000 0.00000 0.00000 1.11902 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02281 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PY 1.02279 12 1PZ 0.00000 1.11570 13 4 C 1S 0.00000 0.00000 1.11900 14 1PX 0.00000 0.00000 0.00000 1.02289 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02272 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 1PZ 1.11574 17 5 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98511 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 6 C 1S 1.10057 22 1PX 0.00000 1.00947 23 1PY 0.00000 0.00000 0.99321 24 1PZ 0.00000 0.00000 0.00000 1.05074 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86533 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 8 H 1S 0.86254 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.86534 29 11 H 1S 0.00000 0.00000 0.00000 0.86249 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.85078 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85613 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00965 3 1PY 0.99296 4 1PZ 1.05064 5 2 C 1S 1.12397 6 1PX 0.98526 7 1PY 1.08814 8 1PZ 1.07116 9 3 C 1S 1.11902 10 1PX 1.02281 11 1PY 1.02279 12 1PZ 1.11570 13 4 C 1S 1.11900 14 1PX 1.02289 15 1PY 1.02272 16 1PZ 1.11574 17 5 C 1S 1.12398 18 1PX 0.98511 19 1PY 1.08811 20 1PZ 1.07118 21 6 C 1S 1.10057 22 1PX 1.00947 23 1PY 0.99321 24 1PZ 1.05074 25 7 H 1S 0.86533 26 8 H 1S 0.86254 27 9 H 1S 0.86255 28 10 H 1S 0.86534 29 11 H 1S 0.86249 30 12 H 1S 0.86250 31 13 H 1S 0.85078 32 14 H 1S 0.85080 33 15 H 1S 0.85614 34 16 H 1S 0.85613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268534 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280318 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280354 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268379 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153986 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.865330 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862554 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865345 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850781 0.000000 0.000000 0.000000 14 H 0.000000 0.850800 0.000000 0.000000 15 H 0.000000 0.000000 0.856144 0.000000 16 H 0.000000 0.000000 0.000000 0.856130 Mulliken charges: 1 1 C -0.153811 2 C -0.268534 3 C -0.280318 4 C -0.280354 5 C -0.268379 6 C -0.153986 7 H 0.134670 8 H 0.137458 9 H 0.137446 10 H 0.134655 11 H 0.137508 12 H 0.137499 13 H 0.149219 14 H 0.149200 15 H 0.143856 16 H 0.143870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016312 2 C 0.015355 3 C 0.000996 4 C 0.000961 5 C 0.015477 6 C -0.016477 APT charges: 1 1 C -0.153811 2 C -0.268534 3 C -0.280318 4 C -0.280354 5 C -0.268379 6 C -0.153986 7 H 0.134670 8 H 0.137458 9 H 0.137446 10 H 0.134655 11 H 0.137508 12 H 0.137499 13 H 0.149219 14 H 0.149200 15 H 0.143856 16 H 0.143870 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016312 2 C 0.015355 3 C 0.000996 4 C 0.000961 5 C 0.015477 6 C -0.016477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468664013D+02 E-N=-2.461436516135D+02 KE=-2.102705350171D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075208 2 O -0.952670 -0.971431 3 O -0.926214 -0.941258 4 O -0.805967 -0.818326 5 O -0.751851 -0.777571 6 O -0.656492 -0.680200 7 O -0.619265 -0.613091 8 O -0.588266 -0.586495 9 O -0.530480 -0.499582 10 O -0.512343 -0.489803 11 O -0.501747 -0.505151 12 O -0.462272 -0.453805 13 O -0.461054 -0.480596 14 O -0.440235 -0.447721 15 O -0.429252 -0.457700 16 O -0.327550 -0.360856 17 O -0.325335 -0.354731 18 V 0.017315 -0.260070 19 V 0.030664 -0.254562 20 V 0.098258 -0.218325 21 V 0.184947 -0.168038 22 V 0.193653 -0.188131 23 V 0.209691 -0.151715 24 V 0.210099 -0.237051 25 V 0.216290 -0.211607 26 V 0.218224 -0.178900 27 V 0.224917 -0.243696 28 V 0.229010 -0.244548 29 V 0.234950 -0.245864 30 V 0.238251 -0.189011 31 V 0.239726 -0.207085 32 V 0.244455 -0.201749 33 V 0.244614 -0.228600 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705350171D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.480 -0.018 60.151 -7.645 -0.017 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020461 -0.000024644 0.000002130 2 6 0.000006245 0.000006535 -0.000004304 3 6 0.000002351 0.000028627 -0.000001457 4 6 -0.000006951 -0.000039424 -0.000016505 5 6 0.000043314 -0.000018117 -0.000014013 6 6 -0.000031801 0.000050042 0.000021869 7 1 0.000000412 0.000000471 -0.000005804 8 1 -0.000012458 0.000004458 -0.000002540 9 1 0.000001130 0.000002510 -0.000003676 10 1 -0.000001614 -0.000002915 0.000000246 11 1 0.000005150 0.000002371 0.000004893 12 1 0.000002128 -0.000001429 0.000002026 13 1 0.000017881 -0.000003380 0.000016514 14 1 0.000006614 0.000000663 0.000003210 15 1 -0.000004429 -0.000004819 -0.000001547 16 1 -0.000007510 -0.000000949 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050042 RMS 0.000015346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236998 -0.697076 -0.282877 2 6 0 0.338979 -1.404705 0.509557 3 6 0 -1.465275 -0.701288 -0.243746 4 6 0 -1.468555 0.695083 -0.242841 5 6 0 0.332506 1.406094 0.509278 6 6 0 1.233672 0.702323 -0.283155 7 1 0 0.239844 -2.477035 0.402049 8 1 0 -2.017840 -1.249318 0.509805 9 1 0 -2.023729 1.239325 0.511579 10 1 0 0.228584 2.477954 0.401371 11 1 0 1.822115 1.229352 -1.033469 12 1 0 1.828173 -1.221617 -1.032797 13 1 0 0.052542 -1.043805 1.493297 14 1 0 0.048534 1.044383 1.493463 15 1 0 -1.326087 -1.242653 -1.172267 16 1 0 -1.332635 1.238289 -1.170803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391089 0.000000 3 C 2.702560 2.077882 0.000000 4 C 3.042980 2.870956 1.396376 0.000000 5 C 2.422590 2.810806 2.870561 2.077267 0.000000 6 C 1.399403 2.422484 3.042366 2.702537 1.391166 7 H 2.152138 1.082257 2.545144 3.660170 3.885715 8 H 3.395186 2.361936 1.083284 2.156128 3.546173 9 H 3.874681 3.545883 2.156007 1.083313 2.362131 10 H 3.400869 3.885734 3.659633 2.544389 1.082279 11 H 2.148692 3.393947 3.893324 3.426229 2.151800 12 H 1.089500 2.151761 3.426389 3.894378 3.394095 13 H 2.162857 1.086296 2.332038 2.889920 2.654934 14 H 2.756902 2.655270 2.890827 2.332021 1.086322 15 H 2.767323 2.372181 1.083790 2.153823 3.548857 16 H 3.337224 3.550115 2.153831 1.083818 2.371397 6 7 8 9 10 6 C 0.000000 7 H 3.400811 0.000000 8 H 3.874276 2.572165 0.000000 9 H 3.395679 4.352826 2.488651 0.000000 10 H 2.152126 4.955002 4.353244 2.572793 0.000000 11 H 1.089494 4.278038 4.823977 4.144610 2.481353 12 H 2.148706 2.481461 4.143936 4.824778 4.278124 13 H 2.756775 1.811092 2.301298 3.238419 3.691352 14 H 2.162852 3.691635 3.240147 2.301386 1.811135 15 H 3.335538 2.540534 1.818773 3.079327 4.328540 16 H 2.767871 4.330148 3.079308 1.818796 2.538879 11 12 13 14 15 11 H 0.000000 12 H 2.450977 0.000000 13 H 3.831863 3.092835 0.000000 14 H 3.092764 3.831952 2.088191 0.000000 15 H 4.005153 3.157412 3.007556 3.771768 0.000000 16 H 3.157750 4.007603 3.771484 3.007248 2.480950 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150265 3.9045365 2.4735902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1643328023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.050552 -0.000105 0.008198 Rot= 1.000000 0.000000 0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111553002695 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002102252 0.005675212 -0.002608608 2 6 -0.015808465 0.003639357 -0.003221358 3 6 0.014014140 -0.008098239 0.005656041 4 6 0.013978968 0.008149710 0.005641073 5 6 -0.015766210 -0.003723027 -0.003226873 6 6 0.002116770 -0.005639941 -0.002587187 7 1 -0.000257703 0.000204428 -0.000179614 8 1 -0.000812756 0.000326763 -0.000485467 9 1 -0.000795139 -0.000322218 -0.000486149 10 1 -0.000257442 -0.000207721 -0.000172676 11 1 0.000446687 0.000184944 0.000573215 12 1 0.000443312 -0.000181404 0.000569364 13 1 0.001168053 -0.000423905 0.000495946 14 1 0.001155296 0.000427199 0.000481126 15 1 -0.000861727 0.000313282 -0.000224259 16 1 -0.000866035 -0.000324440 -0.000224573 ------------------------------------------------------------------- Cartesian Forces: Max 0.015808465 RMS 0.005060299 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 = 0.000020145 at pt 45 Maximum DWI gradient std dev = 0.028374324 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239245 -0.690905 -0.285682 2 6 0 0.321686 -1.400722 0.505762 3 6 0 -1.449827 -0.709916 -0.237473 4 6 0 -1.453144 0.703762 -0.236594 5 6 0 0.315251 1.402032 0.505487 6 6 0 1.235953 0.696183 -0.285946 7 1 0 0.236903 -2.474780 0.399817 8 1 0 -2.029847 -1.245956 0.504375 9 1 0 -2.035561 1.235994 0.506147 10 1 0 0.225674 2.475688 0.399225 11 1 0 1.828555 1.232178 -1.026069 12 1 0 1.834559 -1.224384 -1.025452 13 1 0 0.067529 -1.048900 1.502012 14 1 0 0.063368 1.049487 1.502074 15 1 0 -1.337527 -1.239411 -1.176700 16 1 0 -1.344116 1.234922 -1.175291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404328 0.000000 3 C 2.689572 2.041536 0.000000 4 C 3.032567 2.851309 1.413682 0.000000 5 C 2.420764 2.802761 2.850932 2.040952 0.000000 6 C 1.387093 2.420681 3.031976 2.689560 1.404379 7 H 2.157963 1.082595 2.523082 3.655736 3.879043 8 H 3.408699 2.356620 1.083559 2.164029 3.537135 9 H 3.881274 3.536790 2.163937 1.083580 2.356668 10 H 3.394663 3.879063 3.655238 2.522383 1.082614 11 H 2.143294 3.398430 3.891196 3.416437 2.159769 12 H 1.089155 2.159744 3.416546 3.892176 3.398549 13 H 2.167240 1.086688 2.333043 2.899486 2.657348 14 H 2.758210 2.657610 2.900221 2.332874 1.086701 15 H 2.781101 2.368477 1.084031 2.161733 3.540995 16 H 3.342749 3.542239 2.161729 1.084053 2.367792 6 7 8 9 10 6 C 0.000000 7 H 3.394610 0.000000 8 H 3.880974 2.580522 0.000000 9 H 3.409048 4.352613 2.481957 0.000000 10 H 2.157953 4.950481 4.353052 2.580980 0.000000 11 H 1.089151 4.278790 4.834322 4.156813 2.479316 12 H 2.143311 2.479392 4.156256 4.834986 4.278873 13 H 2.758138 1.810153 2.330900 3.261208 3.696468 14 H 2.167208 3.696693 3.262822 2.330699 1.810157 15 H 3.341073 2.547620 1.818065 3.073574 4.327713 16 H 2.781713 4.329258 3.073477 1.818058 2.546142 11 12 13 14 15 11 H 0.000000 12 H 2.456570 0.000000 13 H 3.833501 3.088894 0.000000 14 H 3.088813 3.833536 2.098391 0.000000 15 H 4.019393 3.175725 3.030837 3.791753 0.000000 16 H 3.176179 4.021767 3.791641 3.030459 2.474343 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4260264 3.9382716 2.4886350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404586833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000202 -0.000001 0.000167 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107299150600 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004000523 0.010461818 -0.005170098 2 6 -0.032909085 0.007782449 -0.007422994 3 6 0.029507706 -0.016196774 0.012085165 4 6 0.029449724 0.016314634 0.012061986 5 6 -0.032875880 -0.007928401 -0.007412915 6 6 0.004055457 -0.010431462 -0.005160553 7 1 -0.000495176 0.000406565 -0.000363767 8 1 -0.001765598 0.000645375 -0.000961577 9 1 -0.001754010 -0.000647603 -0.000960114 10 1 -0.000489594 -0.000407707 -0.000358633 11 1 0.001043601 0.000456221 0.001256371 12 1 0.001040948 -0.000449242 0.001252428 13 1 0.002361565 -0.000868016 0.001120799 14 1 0.002352913 0.000876006 0.001117703 15 1 -0.001759943 0.000629772 -0.000539890 16 1 -0.001763151 -0.000643634 -0.000543912 ------------------------------------------------------------------- Cartesian Forces: Max 0.032909085 RMS 0.010505802 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 = 0.000013460 at pt 17 Maximum DWI gradient std dev = 0.010489806 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 0.52253 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241330 -0.685541 -0.288411 2 6 0 0.304303 -1.396665 0.501732 3 6 0 -1.434212 -0.718405 -0.231039 4 6 0 -1.437559 0.712313 -0.230171 5 6 0 0.297885 1.397898 0.501463 6 6 0 1.238065 0.690834 -0.288671 7 1 0 0.233846 -2.472438 0.397564 8 1 0 -2.041282 -1.242087 0.498715 9 1 0 -2.046926 1.232102 0.500493 10 1 0 0.222650 2.473340 0.397000 11 1 0 1.835498 1.235266 -1.018029 12 1 0 1.841490 -1.227427 -1.017432 13 1 0 0.082072 -1.054198 1.509567 14 1 0 0.077867 1.054841 1.509605 15 1 0 -1.348399 -1.235603 -1.180494 16 1 0 -1.355008 1.231033 -1.179111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417054 0.000000 3 C 2.676359 2.004850 0.000000 4 C 3.022224 2.831529 1.430722 0.000000 5 C 2.419651 2.794571 2.831158 2.004265 0.000000 6 C 1.376379 2.419567 3.021645 2.676350 1.417106 7 H 2.163004 1.083099 2.500838 3.651067 3.872260 8 H 3.421236 2.350675 1.084122 2.171506 3.527213 9 H 3.887461 3.526854 2.171413 1.084148 2.350665 10 H 3.389104 3.872283 3.650596 2.500170 1.083119 11 H 2.138896 3.403130 3.889368 3.406920 2.167847 12 H 1.088716 2.167821 3.407013 3.890313 3.403247 13 H 2.170832 1.087383 2.332720 2.908011 2.660005 14 H 2.759608 2.660256 2.908715 2.332523 1.087403 15 H 2.793757 2.363736 1.084584 2.169203 3.531934 16 H 3.347772 3.533178 2.169198 1.084607 2.363097 6 7 8 9 10 6 C 0.000000 7 H 3.389051 0.000000 8 H 3.887195 2.588475 0.000000 9 H 3.421537 4.351567 2.474197 0.000000 10 H 2.162993 4.945791 4.352026 2.588891 0.000000 11 H 1.088712 4.279750 4.844297 4.168829 2.477178 12 H 2.138911 2.477254 4.168314 4.844911 4.279829 13 H 2.759550 1.808588 2.359185 3.282991 3.701499 14 H 2.170796 3.701711 3.284596 2.358914 1.808588 15 H 3.346088 2.554119 1.816555 3.066468 4.325845 16 H 2.794411 4.327362 3.066333 1.816541 2.552735 11 12 13 14 15 11 H 0.000000 12 H 2.462700 0.000000 13 H 3.834695 3.084037 0.000000 14 H 3.083950 3.834713 2.109043 0.000000 15 H 4.033458 3.194065 3.052144 3.810118 0.000000 16 H 3.194573 4.035811 3.810049 3.051781 2.466645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372689 3.9731111 2.5035284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268335975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000156 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100380278161 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004941441 0.012426556 -0.006887411 2 6 -0.046284750 0.011319268 -0.011350919 3 6 0.041990787 -0.021853108 0.017455495 4 6 0.041910620 0.022024827 0.017428884 5 6 -0.046240443 -0.011523276 -0.011332423 6 6 0.005004393 -0.012392885 -0.006877818 7 1 -0.000737542 0.000571729 -0.000535989 8 1 -0.002378260 0.000975457 -0.001338389 9 1 -0.002363465 -0.000980551 -0.001337287 10 1 -0.000729928 -0.000573693 -0.000530536 11 1 0.001586821 0.000719805 0.001899471 12 1 0.001585058 -0.000709854 0.001895467 13 1 0.003179424 -0.001229398 0.001424058 14 1 0.003170713 0.001242401 0.001419175 15 1 -0.002315717 0.000955446 -0.000663469 16 1 -0.002319153 -0.000972723 -0.000668308 ------------------------------------------------------------------- Cartesian Forces: Max 0.046284750 RMS 0.014730011 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 = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006504480 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78380 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243063 -0.681187 -0.290938 2 6 0 0.286825 -1.392332 0.497250 3 6 0 -1.418243 -0.726442 -0.224355 4 6 0 -1.421620 0.720416 -0.223496 5 6 0 0.280425 1.393487 0.496988 6 6 0 1.239820 0.686491 -0.291195 7 1 0 0.230305 -2.469879 0.395045 8 1 0 -2.051756 -1.237684 0.492982 9 1 0 -2.057334 1.227675 0.494765 10 1 0 0.219143 2.470771 0.394504 11 1 0 1.842886 1.238686 -1.009237 12 1 0 1.848874 -1.230801 -1.008657 13 1 0 0.095862 -1.059595 1.515855 14 1 0 0.091621 1.060296 1.515872 15 1 0 -1.358316 -1.231266 -1.183435 16 1 0 -1.364940 1.226623 -1.182073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428761 0.000000 3 C 2.662524 1.967582 0.000000 4 C 3.011574 2.811044 1.446863 0.000000 5 C 2.419044 2.785826 2.810677 1.966998 0.000000 6 C 1.367681 2.418956 3.011004 2.662518 1.428816 7 H 2.166950 1.083858 2.478091 3.645468 3.865036 8 H 3.432208 2.343693 1.085025 2.178204 3.515984 9 H 3.892776 3.515612 2.178106 1.085054 2.343633 10 H 3.384240 3.865061 3.645022 2.477452 1.083881 11 H 2.135802 3.407797 3.887509 3.397498 2.175768 12 H 1.088210 2.175739 3.397581 3.888426 3.407916 13 H 2.173423 1.088456 2.330629 2.914882 2.662662 14 H 2.761004 2.662907 2.915563 2.330412 1.088479 15 H 2.804694 2.357357 1.085483 2.175903 3.521168 16 H 3.351945 3.522410 2.175897 1.085508 2.356759 6 7 8 9 10 6 C 0.000000 7 H 3.384186 0.000000 8 H 3.892539 2.595322 0.000000 9 H 3.432469 4.349154 2.465367 0.000000 10 H 2.166938 4.940662 4.349634 2.595705 0.000000 11 H 1.088206 4.280874 4.853587 4.180175 2.474887 12 H 2.135815 2.474966 4.179698 4.854157 4.280948 13 H 2.760957 1.806430 2.385423 3.303102 3.706226 14 H 2.173380 3.706429 3.304705 2.385096 1.806424 15 H 3.350253 2.559194 1.814187 3.058002 4.322423 16 H 2.805384 4.323914 3.057832 1.814166 2.557893 11 12 13 14 15 11 H 0.000000 12 H 2.469494 0.000000 13 H 3.835398 3.078233 0.000000 14 H 3.078137 3.835401 2.119895 0.000000 15 H 4.047061 3.211948 3.070874 3.826203 0.000000 16 H 3.212501 4.049395 3.826166 3.070528 2.457898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499340 4.0103737 2.5188861 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4344302661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000110 0.000000 0.000167 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916068321269E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.16D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-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 0.004770505 0.011862581 -0.007532967 2 6 -0.054832710 0.014121256 -0.014772488 3 6 0.050552211 -0.024367797 0.021346962 4 6 0.050459824 0.024574583 0.021314383 5 6 -0.054773585 -0.014361048 -0.014748597 6 6 0.004828849 -0.011829434 -0.007523204 7 1 -0.001009197 0.000719437 -0.000704921 8 1 -0.002536920 0.001268171 -0.001561392 9 1 -0.002520069 -0.001273263 -0.001560004 10 1 -0.001000228 -0.000722454 -0.000699284 11 1 0.001976292 0.000933094 0.002429990 12 1 0.001975643 -0.000921058 0.002426060 13 1 0.003511122 -0.001451026 0.001373135 14 1 0.003501650 0.001465832 0.001368003 15 1 -0.002450271 0.001243051 -0.000575291 16 1 -0.002453117 -0.001261927 -0.000580383 ------------------------------------------------------------------- Cartesian Forces: Max 0.054832710 RMS 0.017435798 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 = 0.000018828 at pt 45 Maximum DWI gradient std dev = 0.004531577 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.04505 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244412 -0.677761 -0.293243 2 6 0 0.269305 -1.387713 0.492292 3 6 0 -1.401942 -0.733952 -0.217422 4 6 0 -1.405348 0.727993 -0.216574 5 6 0 0.262924 1.388792 0.492039 6 6 0 1.241186 0.683075 -0.293496 7 1 0 0.226132 -2.467082 0.392191 8 1 0 -2.060956 -1.232794 0.487323 9 1 0 -2.066471 1.222767 0.489110 10 1 0 0.215004 2.467961 0.391671 11 1 0 1.850591 1.242406 -0.999703 12 1 0 1.856578 -1.234475 -0.999136 13 1 0 0.108605 -1.064981 1.520758 14 1 0 0.104329 1.065735 1.520756 15 1 0 -1.367002 -1.226450 -1.185426 16 1 0 -1.373635 1.221738 -1.184084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439421 0.000000 3 C 2.648036 1.929809 0.000000 4 C 3.000542 2.789833 1.461950 0.000000 5 C 2.418807 2.776513 2.789473 1.929228 0.000000 6 C 1.360840 2.418714 2.999979 2.648033 1.439478 7 H 2.169881 1.084860 2.454789 3.638795 3.857342 8 H 3.441337 2.335410 1.086189 2.184028 3.503306 9 H 3.896925 3.502922 2.183927 1.086220 2.335306 10 H 3.379993 3.857369 3.638372 2.454178 1.084884 11 H 2.133912 3.412336 3.885476 3.388075 2.183439 12 H 1.087641 2.183409 3.388148 3.886367 3.412457 13 H 2.174993 1.089827 2.326499 2.919783 2.665160 14 H 2.762274 2.665401 2.920443 2.326266 1.089852 15 H 2.813634 2.349095 1.086650 2.181741 3.508567 16 H 3.354977 3.509804 2.181734 1.086676 2.348536 6 7 8 9 10 6 C 0.000000 7 H 3.379939 0.000000 8 H 3.896713 2.600632 0.000000 9 H 3.441560 4.345158 2.455567 0.000000 10 H 2.169866 4.935055 4.345656 2.600986 0.000000 11 H 1.087637 4.282118 4.861898 4.190504 2.472458 12 H 2.133924 2.472542 4.190063 4.862430 4.282188 13 H 2.762238 1.803708 2.408971 3.321000 3.710503 14 H 2.174944 3.710699 3.322601 2.408594 1.803696 15 H 3.353278 2.562444 1.810995 3.048277 4.317250 16 H 2.814355 4.318714 3.048071 1.810967 2.561220 11 12 13 14 15 11 H 0.000000 12 H 2.476888 0.000000 13 H 3.835527 3.071482 0.000000 14 H 3.071377 3.835518 2.130720 0.000000 15 H 4.059883 3.228968 3.086571 3.839577 0.000000 16 H 3.229560 4.062200 3.839569 3.086240 2.448198 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643883 4.0503690 2.5348665 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5669904004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817300347196E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003889264 0.010044999 -0.007437496 2 6 -0.059554171 0.016206136 -0.017617746 3 6 0.055885902 -0.024608640 0.023974306 4 6 0.055788185 0.024835473 0.023934925 5 6 -0.059479506 -0.016463766 -0.017589060 6 6 0.003937740 -0.010015387 -0.007427900 7 1 -0.001289809 0.000843174 -0.000866991 8 1 -0.002366991 0.001496551 -0.001640532 9 1 -0.002349090 -0.001500282 -0.001639042 10 1 -0.001279942 -0.000847332 -0.000861302 11 1 0.002219758 0.001091708 0.002846853 12 1 0.002220169 -0.001078372 0.002843133 13 1 0.003472070 -0.001550120 0.001109181 14 1 0.003462034 0.001564739 0.001104163 15 1 -0.002276933 0.001468273 -0.000363657 16 1 -0.002278680 -0.001487154 -0.000368836 ------------------------------------------------------------------- Cartesian Forces: Max 0.059554171 RMS 0.018977977 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014006 at pt 45 Maximum DWI gradient std dev = 0.003305018 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30630 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245372 -0.675127 -0.295325 2 6 0 0.251794 -1.382837 0.486869 3 6 0 -1.385357 -0.740904 -0.210257 4 6 0 -1.388792 0.735012 -0.209422 5 6 0 0.245437 1.383842 0.486624 6 6 0 1.242159 0.680449 -0.295575 7 1 0 0.221244 -2.464054 0.388954 8 1 0 -2.068686 -1.227487 0.481882 9 1 0 -2.074139 1.217449 0.483674 10 1 0 0.210150 2.464917 0.388453 11 1 0 1.858507 1.246384 -0.989426 12 1 0 1.864497 -1.238406 -0.988871 13 1 0 0.120087 -1.070266 1.524254 14 1 0 0.115777 1.071069 1.524236 15 1 0 -1.374271 -1.221220 -1.186453 16 1 0 -1.380909 1.216445 -1.185130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449095 0.000000 3 C 2.632926 1.891647 0.000000 4 C 2.989096 2.767965 1.475921 0.000000 5 C 2.418815 2.766686 2.767612 1.891075 0.000000 6 C 1.355580 2.418716 2.988539 2.632927 1.449155 7 H 2.171943 1.086071 2.430939 3.631018 3.849211 8 H 3.448498 2.325680 1.087547 2.188963 3.489159 9 H 3.899723 3.488763 2.188861 1.087579 2.325539 10 H 3.376257 3.849238 3.630618 2.430359 1.086097 11 H 2.133053 3.416691 3.883179 3.378589 2.190802 12 H 1.087017 2.190771 3.378654 3.884046 3.416815 13 H 2.175608 1.091429 2.320209 2.922564 2.667402 14 H 2.763328 2.667637 2.923203 2.319964 1.091456 15 H 2.820436 2.338849 1.088019 2.186697 3.494136 16 H 3.356658 3.495364 2.186690 1.088047 2.338329 6 7 8 9 10 6 C 0.000000 7 H 3.376203 0.000000 8 H 3.899533 2.604134 0.000000 9 H 3.448686 4.339496 2.444944 0.000000 10 H 2.171926 4.928984 4.340009 2.604462 0.000000 11 H 1.087013 4.283447 4.869049 4.199592 2.469909 12 H 2.133066 2.470000 4.199186 4.869546 4.283513 13 H 2.763300 1.800496 2.429401 3.336327 3.714253 14 H 2.175553 3.714442 3.337925 2.428977 1.800478 15 H 3.354953 2.563633 1.807095 3.037474 4.310258 16 H 2.821184 4.311694 3.037231 1.807063 2.562482 11 12 13 14 15 11 H 0.000000 12 H 2.484798 0.000000 13 H 3.835044 3.063827 0.000000 14 H 3.063713 3.835023 2.141339 0.000000 15 H 4.071701 3.244835 3.099005 3.850022 0.000000 16 H 3.245460 4.073999 3.850039 3.098687 2.437675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808121 4.0931947 2.5515357 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7262400031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712861617499E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002690217 0.007941685 -0.006942241 2 6 -0.061516689 0.017585277 -0.019833783 3 6 0.058738339 -0.023498083 0.025591090 4 6 0.058638842 0.023733397 0.025544864 5 6 -0.061426895 -0.017847678 -0.019800561 6 6 0.002728229 -0.007917018 -0.006932948 7 1 -0.001553722 0.000934468 -0.001015852 8 1 -0.002005074 0.001654699 -0.001606172 9 1 -0.001987020 -0.001656455 -0.001604776 10 1 -0.001543318 -0.000939708 -0.001010192 11 1 0.002347406 0.001199369 0.003167137 12 1 0.002348709 -0.001185356 0.003163720 13 1 0.003196629 -0.001561057 0.000751113 14 1 0.003186369 0.001574288 0.000746486 15 1 -0.001920775 0.001627528 -0.000106332 16 1 -0.001921247 -0.001645357 -0.000111553 ------------------------------------------------------------------- Cartesian Forces: Max 0.061516689 RMS 0.019695258 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 = 0.000010190 at pt 45 Maximum DWI gradient std dev = 0.002476560 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56755 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245958 -0.673128 -0.297196 2 6 0 0.234343 -1.377751 0.481005 3 6 0 -1.368547 -0.747300 -0.202882 4 6 0 -1.372010 0.741474 -0.202061 5 6 0 0.228013 1.378681 0.480770 6 6 0 1.242754 0.678457 -0.297444 7 1 0 0.215612 -2.460826 0.385301 8 1 0 -2.074865 -1.221843 0.476784 9 1 0 -2.080258 1.211801 0.478580 10 1 0 0.204554 2.461670 0.384818 11 1 0 1.866560 1.250581 -0.978395 12 1 0 1.872556 -1.242554 -0.977851 13 1 0 0.130193 -1.075401 1.526399 14 1 0 0.125849 1.076245 1.526365 15 1 0 -1.380037 -1.215637 -1.186565 16 1 0 -1.386675 1.210805 -1.185259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457894 0.000000 3 C 2.617256 1.853220 0.000000 4 C 2.977232 2.745554 1.488779 0.000000 5 C 2.418960 2.756439 2.745210 1.852664 0.000000 6 C 1.351589 2.418856 2.976678 2.617262 1.457954 7 H 2.173311 1.087457 2.406593 3.622191 3.840714 8 H 3.453693 2.314469 1.089046 2.193046 3.473613 9 H 3.901090 3.473206 2.192943 1.089080 2.314297 10 H 3.372926 3.840741 3.621813 2.406046 1.087484 11 H 2.133035 3.420835 3.880575 3.369009 2.197820 12 H 1.086353 2.197790 3.369065 3.881421 3.420961 13 H 2.175375 1.093211 2.311771 2.923221 2.669350 14 H 2.764115 2.669578 2.923838 2.311517 1.093240 15 H 2.825091 2.326648 1.089543 2.190798 3.477976 16 H 3.356876 3.479189 2.190792 1.089571 2.326167 6 7 8 9 10 6 C 0.000000 7 H 3.372871 0.000000 8 H 3.900918 2.605712 0.000000 9 H 3.453849 4.332195 2.433650 0.000000 10 H 2.173290 4.922509 4.332722 2.606018 0.000000 11 H 1.086349 4.284839 4.874962 4.207334 2.467257 12 H 2.133047 2.467354 4.206962 4.875427 4.284901 13 H 2.764094 1.796888 2.446511 3.348927 3.717474 14 H 2.175315 3.717655 3.350518 2.446045 1.796866 15 H 3.355169 2.562685 1.802652 3.025801 4.301484 16 H 2.825863 4.302890 3.025520 1.802615 2.561604 11 12 13 14 15 11 H 0.000000 12 H 2.493142 0.000000 13 H 3.833948 3.055330 0.000000 14 H 3.055208 3.833917 2.151651 0.000000 15 H 4.082396 3.259394 3.108156 3.857513 0.000000 16 H 3.260048 4.084676 3.857553 3.107852 2.426452 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992429 4.1388071 2.5688938 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9123496805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606549015891E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001418218 0.006024552 -0.006260283 2 6 -0.061411512 0.018273806 -0.021388318 3 6 0.059602035 -0.021628989 0.026362445 4 6 0.059502249 0.021863570 0.026309834 5 6 -0.061307691 -0.018531162 -0.021350714 6 6 0.001447402 -0.006005171 -0.006251318 7 1 -0.001779962 0.000988231 -0.001146938 8 1 -0.001552633 0.001745686 -0.001488467 9 1 -0.001535166 -0.001745353 -0.001487339 10 1 -0.001769329 -0.000994364 -0.001141370 11 1 0.002386528 0.001261430 0.003405820 12 1 0.002388507 -0.001247235 0.003402756 13 1 0.002787794 -0.001514598 0.000375543 14 1 0.002777666 0.001525800 0.000371535 15 1 -0.001477433 0.001725747 0.000146030 16 1 -0.001476673 -0.001741950 0.000140783 ------------------------------------------------------------------- Cartesian Forces: Max 0.061411512 RMS 0.019788479 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= -0.0038921227 Current lowest Hessian eigenvalue = 0.0003084951 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967820 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82881 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246189 -0.671618 -0.298877 2 6 0 0.216991 -1.372510 0.474734 3 6 0 -1.351568 -0.753159 -0.195321 4 6 0 -1.355059 0.747399 -0.194516 5 6 0 0.210693 1.373368 0.474511 6 6 0 1.242993 0.676951 -0.299123 7 1 0 0.209240 -2.457445 0.381198 8 1 0 -2.079496 -1.215926 0.472125 9 1 0 -2.084831 1.205887 0.473924 10 1 0 0.198218 2.458267 0.380735 11 1 0 1.874712 1.254965 -0.966569 12 1 0 1.880715 -1.246890 -0.966035 13 1 0 0.138889 -1.080375 1.527294 14 1 0 0.134512 1.081254 1.527248 15 1 0 -1.384298 -1.209747 -1.185849 16 1 0 -1.390932 1.204864 -1.184561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465938 0.000000 3 C 2.601099 1.814647 0.000000 4 C 2.964962 2.722729 1.500562 0.000000 5 C 2.419164 2.745886 2.722398 1.814115 0.000000 6 C 1.348574 2.419055 2.964411 2.601111 1.465998 7 H 2.174154 1.088987 2.381824 3.612410 3.831950 8 H 3.457008 2.301821 1.090650 2.196330 3.456793 9 H 3.901019 3.456374 2.196230 1.090683 2.301626 10 H 3.369910 3.831976 3.612053 2.381313 1.089015 11 H 2.133676 3.424765 3.877662 3.359332 2.204471 12 H 1.085661 2.204444 3.359378 3.878488 3.424894 13 H 2.174419 1.095137 2.301290 2.921861 2.671024 14 H 2.764619 2.671244 2.922455 2.301032 1.095166 15 H 2.827678 2.312607 1.091187 2.194087 3.460242 16 H 3.355597 3.461435 2.194082 1.091215 2.312167 6 7 8 9 10 6 C 0.000000 7 H 3.369855 0.000000 8 H 3.900864 2.605369 0.000000 9 H 3.457136 4.323351 2.421819 0.000000 10 H 2.174131 4.915724 4.323890 2.605658 0.000000 11 H 1.085658 4.286287 4.879642 4.213717 2.464507 12 H 2.133689 2.464612 4.213376 4.880078 4.286347 13 H 2.764605 1.792988 2.460282 3.358797 3.720229 14 H 2.174355 3.720403 3.360379 2.459778 1.792962 15 H 3.353889 2.559638 1.797836 3.013450 4.291022 16 H 2.828472 4.292395 3.013130 1.797796 2.558626 11 12 13 14 15 11 H 0.000000 12 H 2.501862 0.000000 13 H 3.832264 3.046043 0.000000 14 H 3.045915 3.832224 2.161634 0.000000 15 H 4.091947 3.272615 3.114158 3.862170 0.000000 16 H 3.273295 4.094206 3.862231 3.113866 2.414620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196177 4.1870839 2.5868948 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1245005137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501313681368E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207960 0.004450230 -0.005504109 2 6 -0.059612111 0.018282953 -0.022254853 3 6 0.058744709 -0.019323881 0.026372266 4 6 0.058645273 0.019549793 0.026314115 5 6 -0.059496003 -0.018527301 -0.022213089 6 6 0.000230649 -0.004435885 -0.005495446 7 1 -0.001953006 0.001001367 -0.001257259 8 1 -0.001079039 0.001775592 -0.001312932 9 1 -0.001062745 -0.001773371 -0.001312207 10 1 -0.001942419 -0.001008133 -0.001251829 11 1 0.002357685 0.001282939 0.003571644 12 1 0.002360097 -0.001268953 0.003568970 13 1 0.002318016 -0.001434788 0.000028226 14 1 0.002308352 0.001443710 0.000024998 15 1 -0.001014625 0.001770240 0.000363417 16 1 -0.001012792 -0.001784513 0.000358087 ------------------------------------------------------------------- Cartesian Forces: Max 0.059612111 RMS 0.019355002 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 = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660980 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09008 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246087 -0.670473 -0.300389 2 6 0 0.199775 -1.367176 0.468086 3 6 0 -1.334470 -0.758503 -0.187593 4 6 0 -1.337991 0.752808 -0.186806 5 6 0 0.193513 1.367965 0.467876 6 6 0 1.242897 0.675810 -0.300632 7 1 0 0.202140 -2.453964 0.376600 8 1 0 -2.082642 -1.209780 0.467977 9 1 0 -2.087922 1.199751 0.469778 10 1 0 0.191156 2.454761 0.376155 11 1 0 1.882963 1.259521 -0.953863 12 1 0 1.888975 -1.251397 -0.953337 13 1 0 0.146210 -1.085221 1.527061 14 1 0 0.141800 1.086128 1.527004 15 1 0 -1.387113 -1.203566 -1.184408 16 1 0 -1.393739 1.198636 -1.183139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473336 0.000000 3 C 2.584521 1.776037 0.000000 4 C 2.952303 2.699619 1.511316 0.000000 5 C 2.419375 2.735148 2.699303 1.775537 0.000000 6 C 1.346286 2.419261 2.951754 2.584544 1.473394 7 H 2.174622 1.090634 2.356708 3.601780 3.823028 8 H 3.458566 2.287837 1.092330 2.198863 3.438844 9 H 3.899553 3.438412 2.198769 1.092362 2.287628 10 H 3.367147 3.823053 3.601446 2.356238 1.090662 11 H 2.134834 3.428498 3.874463 3.349579 2.210734 12 H 1.084951 2.210712 3.349613 3.875271 3.428629 13 H 2.172860 1.097176 2.288929 2.918655 2.672496 14 H 2.764862 2.672708 2.919226 2.288674 1.097205 15 H 2.828325 2.296893 1.092928 2.196594 3.441103 16 H 3.352835 3.442270 2.196592 1.092955 2.296496 6 7 8 9 10 6 C 0.000000 7 H 3.367090 0.000000 8 H 3.899412 2.603185 0.000000 9 H 3.458670 4.313085 2.409538 0.000000 10 H 2.174596 4.908737 4.313635 2.603461 0.000000 11 H 1.084949 4.287804 4.883144 4.218797 2.461658 12 H 2.134846 2.461770 4.218484 4.883554 4.287861 13 H 2.764854 1.788895 2.470820 3.366050 3.722644 14 H 2.172793 3.722810 3.367621 2.470283 1.788867 15 H 3.351129 2.554596 1.792812 3.000566 4.278977 16 H 2.829137 4.280316 3.000207 1.792770 2.553653 11 12 13 14 15 11 H 0.000000 12 H 2.510926 0.000000 13 H 3.830028 3.035988 0.000000 14 H 3.035855 3.829979 2.171354 0.000000 15 H 4.100408 3.284575 3.117234 3.864198 0.000000 16 H 3.285278 4.102644 3.864277 3.116956 2.402212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418191 4.2378779 2.6054673 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3613955738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399742602767E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000866109 0.003224109 -0.004726973 2 6 -0.056280600 0.017609271 -0.022399168 3 6 0.056271954 -0.016737754 0.025645327 4 6 0.056173571 0.016947879 0.025582859 5 6 -0.056154782 -0.017833665 -0.022353712 6 6 -0.000847584 -0.003214203 -0.004718570 7 1 -0.002061281 0.000971635 -0.001344716 8 1 -0.000630927 0.001750590 -0.001100009 9 1 -0.000616251 -0.001746884 -0.001099780 10 1 -0.002051002 -0.000978731 -0.001339470 11 1 0.002275338 0.001267310 0.003667379 12 1 0.002277927 -0.001253858 0.003665111 13 1 0.001837529 -0.001339788 -0.000264229 14 1 0.001828610 0.001346443 -0.000266577 15 1 -0.000579544 0.001767579 0.000528965 16 1 -0.000576849 -0.001779932 0.000523564 ------------------------------------------------------------------- Cartesian Forces: Max 0.056280600 RMS 0.018428037 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001489153 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35135 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245666 -0.669595 -0.301752 2 6 0 0.182731 -1.361818 0.461082 3 6 0 -1.317300 -0.763343 -0.179712 4 6 0 -1.320852 0.757712 -0.178944 5 6 0 0.176509 1.362540 0.460887 6 6 0 1.242481 0.674934 -0.301992 7 1 0 0.194313 -2.450447 0.371422 8 1 0 -2.084393 -1.203422 0.464396 9 1 0 -2.089621 1.193407 0.466196 10 1 0 0.183366 2.451218 0.370996 11 1 0 1.891362 1.264253 -0.940121 12 1 0 1.897384 -1.256080 -0.939603 13 1 0 0.152235 -1.090022 1.525821 14 1 0 0.147794 1.090950 1.525756 15 1 0 -1.388577 -1.197073 -1.182348 16 1 0 -1.395192 1.192100 -1.181100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480176 0.000000 3 C 2.567582 1.737493 0.000000 4 C 2.939269 2.676341 1.521060 0.000000 5 C 2.419564 2.724366 2.676044 1.737035 0.000000 6 C 1.344533 2.419445 2.938720 2.567619 1.480230 7 H 2.174842 1.092376 2.331317 3.590392 3.814078 8 H 3.458503 2.272652 1.094063 2.200665 3.419919 9 H 3.896750 3.419472 2.200579 1.094094 2.272439 10 H 3.364602 3.814100 3.590081 2.330895 1.092404 11 H 2.136400 3.432061 3.871031 3.339804 2.216575 12 H 1.084230 2.216560 3.339823 3.871822 3.432194 13 H 2.170800 1.099305 2.274883 2.913817 2.673899 14 H 2.764892 2.674102 2.914365 2.274637 1.099333 15 H 2.827175 2.279695 1.094751 2.198315 3.420721 16 H 3.348626 3.421856 2.198318 1.094777 2.279346 6 7 8 9 10 6 C 0.000000 7 H 3.364543 0.000000 8 H 3.896622 2.599272 0.000000 9 H 3.458588 4.301513 2.396835 0.000000 10 H 2.174815 4.901677 4.302074 2.599542 0.000000 11 H 1.084228 4.289419 4.885561 4.222674 2.458692 12 H 2.136413 2.458811 4.222385 4.885946 4.289474 13 H 2.764889 1.784703 2.478303 3.370872 3.724912 14 H 2.170731 3.725070 3.372430 2.477739 1.784675 15 H 3.346924 2.547683 1.787726 2.987232 4.265432 16 H 2.828005 4.266732 2.986834 1.787685 2.546808 11 12 13 14 15 11 H 0.000000 12 H 2.520340 0.000000 13 H 3.827276 3.025134 0.000000 14 H 3.024998 3.827220 2.180977 0.000000 15 H 4.107894 3.295444 3.117650 3.863846 0.000000 16 H 3.296167 4.110105 3.863941 3.117389 2.389182 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657042 4.2910492 2.6245232 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6215836677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304354353197E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001756801 0.002293672 -0.003949002 2 6 -0.051443468 0.016229539 -0.021773029 3 6 0.052174086 -0.013930461 0.024164452 4 6 0.052078315 0.014118054 0.024099442 5 6 -0.051311813 -0.016427601 -0.021724852 6 6 -0.001740397 -0.002287391 -0.003940815 7 1 -0.002095249 0.000896822 -0.001407542 8 1 -0.000240187 0.001675058 -0.000865509 9 1 -0.000227449 -0.001670394 -0.000865826 10 1 -0.002085552 -0.000903927 -0.001402535 11 1 0.002149121 0.001215573 0.003690029 12 1 0.002151613 -0.001202943 0.003688172 13 1 0.001381534 -0.001243274 -0.000486558 14 1 0.001373577 0.001247859 -0.000487993 15 1 -0.000205333 0.001721815 0.000633503 16 1 -0.000201996 -0.001732400 0.000628063 ------------------------------------------------------------------- Cartesian Forces: Max 0.052174086 RMS 0.017001136 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431247 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61263 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244928 -0.668912 -0.302981 2 6 0 0.165902 -1.356522 0.453726 3 6 0 -1.300102 -0.767667 -0.171680 4 6 0 -1.303686 0.762096 -0.170935 5 6 0 0.159727 1.357180 0.453547 6 6 0 1.241749 0.674253 -0.303218 7 1 0 0.185723 -2.446974 0.365513 8 1 0 -2.084852 -1.196828 0.461436 9 1 0 -2.090032 1.186833 0.463234 10 1 0 0.174814 2.447716 0.365107 11 1 0 1.900027 1.269186 -0.925073 12 1 0 1.906059 -1.260962 -0.924562 13 1 0 0.157080 -1.094931 1.523680 14 1 0 0.152609 1.095874 1.523611 15 1 0 -1.388807 -1.190195 -1.179768 16 1 0 -1.395408 1.185182 -1.178543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486510 0.000000 3 C 2.550328 1.699132 0.000000 4 C 2.925860 2.653004 1.529767 0.000000 5 C 2.419720 2.713709 2.652731 1.698729 0.000000 6 C 1.343168 2.419598 2.925310 2.550384 1.486559 7 H 2.174927 1.094194 2.305716 3.578302 3.805262 8 H 3.456945 2.256426 1.095833 2.201703 3.400170 9 H 3.892664 3.399703 2.201630 1.095861 2.256219 10 H 3.362269 3.805281 3.578017 2.305347 1.094220 11 H 2.138311 3.435493 3.867453 3.330112 2.221932 12 H 1.083504 2.221926 3.330111 3.868227 3.435627 13 H 2.168316 1.101503 2.259364 2.907595 2.675452 14 H 2.764791 2.675645 2.908120 2.259135 1.101530 15 H 2.824368 2.261214 1.096650 2.199188 3.399235 16 H 3.343000 3.400331 2.199199 1.096672 2.260917 6 7 8 9 10 6 C 0.000000 7 H 3.362209 0.000000 8 H 3.892546 2.593758 0.000000 9 H 3.457015 4.288725 2.383667 0.000000 10 H 2.174898 4.894703 4.289298 2.594029 0.000000 11 H 1.083503 4.291188 4.887013 4.225488 2.455577 12 H 2.138324 2.455702 4.225219 4.887374 4.291241 13 H 2.764792 1.780503 2.482943 3.373500 3.727326 14 H 2.168247 3.727474 3.375045 2.482360 1.780478 15 H 3.341307 2.539002 1.782716 2.973455 4.250406 16 H 2.825215 4.251664 2.973019 1.782677 2.538198 11 12 13 14 15 11 H 0.000000 12 H 2.530155 0.000000 13 H 3.824043 3.013367 0.000000 14 H 3.013231 3.823978 2.190809 0.000000 15 H 4.114590 3.305493 3.115682 3.861390 0.000000 16 H 3.306236 4.116773 3.861496 3.115440 2.375387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911186 4.3464845 2.6439559 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036171165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217777267652E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002422935 0.001592549 -0.003170628 2 6 -0.045042575 0.014100889 -0.020313720 3 6 0.046358936 -0.010914370 0.021882694 4 6 0.046268977 0.011072997 0.021817741 5 6 -0.044910931 -0.014266710 -0.020264611 6 6 -0.002406974 -0.001588889 -0.003162612 7 1 -0.002045240 0.000774391 -0.001443729 8 1 0.000070346 0.001550200 -0.000621519 9 1 0.000080939 -0.001545185 -0.000622390 10 1 -0.002036441 -0.000781177 -0.001439041 11 1 0.001984392 0.001125316 0.003629940 12 1 0.001986497 -0.001113774 0.003628478 13 1 0.000975359 -0.001155801 -0.000629566 14 1 0.000968502 0.001158638 -0.000630126 15 1 0.000083688 0.001632936 0.000672239 16 1 0.000087460 -0.001642009 0.000666851 ------------------------------------------------------------------- Cartesian Forces: Max 0.046358936 RMS 0.015043333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001508997 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87391 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243860 -0.668368 -0.304083 2 6 0 0.149357 -1.351416 0.445991 3 6 0 -1.282934 -0.771414 -0.163488 4 6 0 -1.286553 0.765900 -0.162769 5 6 0 0.143233 1.352015 0.445832 6 6 0 1.240687 0.673710 -0.304317 7 1 0 0.176267 -2.443661 0.358583 8 1 0 -2.084118 -1.189933 0.459183 9 1 0 -2.089252 1.179960 0.460975 10 1 0 0.165398 2.444372 0.358199 11 1 0 1.909191 1.274369 -0.908241 12 1 0 1.915232 -1.266093 -0.907735 13 1 0 0.160892 -1.100226 1.520715 14 1 0 0.156391 1.101179 1.520644 15 1 0 -1.387933 -1.182791 -1.176756 16 1 0 -1.394516 1.177738 -1.175557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492347 0.000000 3 C 2.532800 1.661122 0.000000 4 C 2.912058 2.629725 1.537318 0.000000 5 C 2.419856 2.703438 2.629482 1.660788 0.000000 6 C 1.342083 2.419731 2.911508 2.532879 1.492389 7 H 2.174981 1.096067 2.279964 3.565519 3.796822 8 H 3.453989 2.239344 1.097621 2.201866 3.379759 9 H 3.887321 3.379269 2.201809 1.097647 2.239157 10 H 3.360186 3.796837 3.565263 2.279658 1.096091 11 H 2.140538 3.438852 3.863877 3.320700 2.226690 12 H 1.082780 2.226695 3.320675 3.864634 3.438984 13 H 2.165458 1.103749 2.242609 2.900283 2.677531 14 H 2.764691 2.677714 2.900787 2.242405 1.103772 15 H 2.820022 2.241652 1.098621 2.199055 3.376760 16 H 3.335957 3.377808 2.199074 1.098639 2.241417 6 7 8 9 10 6 C 0.000000 7 H 3.360123 0.000000 8 H 3.887213 2.586754 0.000000 9 H 3.454049 4.274773 2.369899 0.000000 10 H 2.174952 4.888045 4.275358 2.587035 0.000000 11 H 1.082780 4.293205 4.887652 4.227436 2.452262 12 H 2.140552 2.452392 4.227182 4.887989 4.293257 13 H 2.764697 1.776402 2.484948 3.374233 3.730367 14 H 2.165389 3.730506 3.375763 2.484355 1.776380 15 H 3.334275 2.528592 1.777926 2.959156 4.233821 16 H 2.820886 4.235030 2.958681 1.777892 2.527864 11 12 13 14 15 11 H 0.000000 12 H 2.540469 0.000000 13 H 3.820351 3.000432 0.000000 14 H 3.000298 3.820279 2.201410 0.000000 15 H 4.120772 3.315149 3.111596 3.857127 0.000000 16 H 3.315912 4.122920 3.857240 3.111378 2.360539 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178828 4.4041020 2.6636154 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2059682687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142848300921E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-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 -0.002811950 0.001057962 -0.002377320 2 6 -0.036981021 0.011167664 -0.017949246 3 6 0.038683009 -0.007695220 0.018735631 4 6 0.038604526 0.007818915 0.018674529 5 6 -0.036858122 -0.011296026 -0.017902219 6 6 -0.002795174 -0.001055703 -0.002369435 7 1 -0.001898713 0.000601644 -0.001450263 8 1 0.000282754 0.001372408 -0.000377630 9 1 0.000291110 -0.001367695 -0.000379017 10 1 -0.001891207 -0.000607794 -0.001446016 11 1 0.001781819 0.000988900 0.003467669 12 1 0.001783220 -0.000978712 0.003466551 13 1 0.000638228 -0.001086025 -0.000687271 14 1 0.000632504 0.001087531 -0.000687084 15 1 0.000267496 0.001494890 0.000643134 16 1 0.000271522 -0.001502741 0.000637985 ------------------------------------------------------------------- Cartesian Forces: Max 0.038683009 RMS 0.012512772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813289 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13517 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242419 -0.667928 -0.305040 2 6 0 0.133232 -1.346741 0.437790 3 6 0 -1.265910 -0.774433 -0.155099 4 6 0 -1.269564 0.768971 -0.154409 5 6 0 0.127165 1.347287 0.437653 6 6 0 1.239255 0.673271 -0.305271 7 1 0 0.165720 -2.440715 0.350021 8 1 0 -2.082269 -1.182605 0.457808 9 1 0 -2.087360 1.172656 0.459590 10 1 0 0.154890 2.441393 0.349661 11 1 0 1.919328 1.279880 -0.888724 12 1 0 1.925375 -1.271547 -0.888224 13 1 0 0.163874 -1.106476 1.516952 14 1 0 0.159342 1.107436 1.516883 15 1 0 -1.386119 -1.174596 -1.173380 16 1 0 -1.392678 1.169500 -1.172210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497625 0.000000 3 C 2.515063 1.623777 0.000000 4 C 2.897831 2.606678 1.543408 0.000000 5 C 2.420015 2.694035 2.606474 1.623526 0.000000 6 C 1.341202 2.419891 2.897283 2.515172 1.497657 7 H 2.175124 1.097970 2.254154 3.551981 3.789212 8 H 3.449692 2.221663 1.099409 2.200896 3.358921 9 H 3.880700 3.358402 2.200858 1.099430 2.221508 10 H 3.358456 3.789221 3.551759 2.253919 1.097989 11 H 2.143093 3.442226 3.860589 3.311990 2.230621 12 H 1.082076 2.230638 3.311933 3.861325 3.442354 13 H 2.162230 1.106010 2.224925 2.892316 2.680893 14 H 2.764846 2.681065 2.892801 2.224758 1.106029 15 H 2.814238 2.221244 1.100670 2.197575 3.353408 16 H 3.327440 3.354396 2.197603 1.100682 2.221079 6 7 8 9 10 6 C 0.000000 7 H 3.358391 0.000000 8 H 3.880603 2.578355 0.000000 9 H 3.449748 4.259674 2.355267 0.000000 10 H 2.175095 4.882120 4.260274 2.578655 0.000000 11 H 1.082078 4.295633 4.887715 4.228829 2.448663 12 H 2.143108 2.448795 4.228584 4.888023 4.295684 13 H 2.764858 1.772547 2.484500 3.373501 3.734973 14 H 2.162164 3.735102 3.375018 2.483907 1.772532 15 H 3.325779 2.516348 1.773545 2.944133 4.215417 16 H 2.815120 4.216568 2.943618 1.773517 2.515705 11 12 13 14 15 11 H 0.000000 12 H 2.551434 0.000000 13 H 3.816228 2.985801 0.000000 14 H 2.985671 3.816146 2.213917 0.000000 15 H 4.126919 3.325162 3.105640 3.851445 0.000000 16 H 3.325949 4.129024 3.851560 3.105453 2.344105 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457056 4.4638108 2.6832130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5262813424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826081699333E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002835853 0.000635218 -0.001536719 2 6 -0.027199397 0.007385622 -0.014617801 3 6 0.029007936 -0.004333738 0.014664922 4 6 0.028949674 0.004417500 0.014613031 5 6 -0.027097840 -0.007472683 -0.014577547 6 6 -0.002817576 -0.000632832 -0.001528910 7 1 -0.001636040 0.000377334 -0.001421565 8 1 0.000381150 0.001130727 -0.000142926 9 1 0.000387293 -0.001126952 -0.000144719 10 1 -0.001630344 -0.000382544 -0.001417950 11 1 0.001534203 0.000789497 0.003166150 12 1 0.001534532 -0.000780948 0.003165281 13 1 0.000385868 -0.001041732 -0.000656029 14 1 0.000381167 0.001042409 -0.000655349 15 1 0.000325548 0.001291860 0.000547361 16 1 0.000329680 -0.001298738 0.000542769 ------------------------------------------------------------------- Cartesian Forces: Max 0.029007936 RMS 0.009381512 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002624934 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 3.39639 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240529 -0.667566 -0.305748 2 6 0 0.117883 -1.343100 0.428868 3 6 0 -1.249364 -0.776362 -0.146425 4 6 0 -1.253050 0.770944 -0.145766 5 6 0 0.111876 1.343599 0.428756 6 6 0 1.237379 0.672911 -0.305973 7 1 0 0.153620 -2.438641 0.338294 8 1 0 -2.079357 -1.174633 0.457766 9 1 0 -2.084406 1.164708 0.459532 10 1 0 0.142829 2.439281 0.337960 11 1 0 1.931548 1.285769 -0.864619 12 1 0 1.937594 -1.277369 -0.864126 13 1 0 0.166382 -1.115120 1.512301 14 1 0 0.161815 1.116084 1.512236 15 1 0 -1.383705 -1.165114 -1.169663 16 1 0 -1.390231 1.159965 -1.168529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502112 0.000000 3 C 2.497356 1.587930 0.000000 4 C 2.883199 2.584346 1.547310 0.000000 5 C 2.420359 2.686706 2.584191 1.587776 0.000000 6 C 1.340481 2.420241 2.882662 2.497501 1.502133 7 H 2.175515 1.099859 2.228563 3.537580 3.783552 8 H 3.444084 2.203879 1.101161 2.198251 3.338239 9 H 3.872734 3.337682 2.198233 1.101176 2.203770 10 H 3.357351 3.783556 3.537399 2.228411 1.099873 11 H 2.146011 3.445787 3.858289 3.305066 2.233242 12 H 1.081455 2.233272 3.304967 3.858994 3.445905 13 H 2.158564 1.108221 2.206914 2.884651 2.687441 14 H 2.765882 2.687602 2.885123 2.206793 1.108235 15 H 2.807224 2.200397 1.102811 2.194027 3.329467 16 H 3.317403 3.330379 2.194060 1.102815 2.200312 6 7 8 9 10 6 C 0.000000 7 H 3.357286 0.000000 8 H 3.872655 2.568692 0.000000 9 H 3.444142 4.243534 2.339348 0.000000 10 H 2.175489 4.877934 4.244154 2.569025 0.000000 11 H 1.081458 4.298751 4.887704 4.230356 2.444648 12 H 2.146027 2.444776 4.230113 4.887974 4.298800 13 H 2.765901 1.769226 2.481719 3.372237 3.743447 14 H 2.158501 3.743565 3.373744 2.481140 1.769218 15 H 3.315777 2.501834 1.769901 2.928025 4.194628 16 H 2.808124 4.195707 2.927470 1.769882 2.501287 11 12 13 14 15 11 H 0.000000 12 H 2.563145 0.000000 13 H 3.811801 2.968319 0.000000 14 H 2.968197 3.811707 2.231209 0.000000 15 H 4.134100 3.337212 3.098096 3.845138 0.000000 16 H 3.338025 4.136143 3.845244 3.097947 2.325089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737338 4.5251792 2.7019027 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8573024870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400332584979E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 -0.002319043 0.000277382 -0.000584811 2 6 -0.015908769 0.002819076 -0.010345068 3 6 0.017394250 -0.001106708 0.009699397 4 6 0.017367208 0.001147803 0.009663622 5 6 -0.015845067 -0.002864066 -0.010318052 6 6 -0.002299569 -0.000272824 -0.000577074 7 1 -0.001223390 0.000109417 -0.001345195 8 1 0.000350766 0.000802850 0.000070021 9 1 0.000354857 -0.000800537 0.000068026 10 1 -0.001220202 -0.000113358 -0.001342533 11 1 0.001214070 0.000491734 0.002651410 12 1 0.001212939 -0.000485202 0.002650571 13 1 0.000230418 -0.001029385 -0.000538449 14 1 0.000226414 0.001029793 -0.000537662 15 1 0.000230512 0.000990313 0.000394653 16 1 0.000234605 -0.000996286 0.000391145 ------------------------------------------------------------------- Cartesian Forces: Max 0.017394250 RMS 0.005719674 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005011700 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65732 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238269 -0.667290 -0.305574 2 6 0 0.104778 -1.342681 0.418440 3 6 0 -1.234987 -0.776338 -0.137356 4 6 0 -1.238686 0.770945 -0.136730 5 6 0 0.098823 1.343146 0.418352 6 6 0 1.235145 0.672644 -0.305788 7 1 0 0.139441 -2.439200 0.318316 8 1 0 -2.075514 -1.166051 0.460700 9 1 0 -2.080513 1.156146 0.462434 10 1 0 0.128673 2.439794 0.318012 11 1 0 1.948905 1.291404 -0.831729 12 1 0 1.954925 -1.282912 -0.831251 13 1 0 0.169367 -1.131212 1.506331 14 1 0 0.164739 1.132186 1.506272 15 1 0 -1.382353 -1.153681 -1.165417 16 1 0 -1.388821 1.148450 -1.164327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505042 0.000000 3 C 2.481368 1.557121 0.000000 4 C 2.869205 2.565253 1.547288 0.000000 5 C 2.421624 2.685833 2.565165 1.557067 0.000000 6 C 1.339938 2.421522 2.868705 2.481548 1.505051 7 H 2.176310 1.101627 2.204949 3.522973 3.783887 8 H 3.437601 2.187844 1.102738 2.192979 3.320482 9 H 3.863816 3.319875 2.192979 1.102747 2.187788 10 H 3.357684 3.783884 3.522845 2.204885 1.101634 11 H 2.149029 3.449947 3.859389 3.303731 2.233425 12 H 1.081167 2.233460 3.303581 3.860031 3.450044 13 H 2.154245 1.110134 2.190856 2.881052 2.703908 14 H 2.770084 2.704059 2.881529 2.190788 1.110143 15 H 2.800637 2.180799 1.104995 2.187013 3.307016 16 H 3.306958 3.307827 2.187040 1.104992 2.180794 6 7 8 9 10 6 C 0.000000 7 H 3.357625 0.000000 8 H 3.863776 2.558752 0.000000 9 H 3.437663 4.227940 2.322202 0.000000 10 H 2.176287 4.879006 4.228584 2.559124 0.000000 11 H 1.081172 4.302810 4.889316 4.234309 2.440072 12 H 2.149045 2.440182 4.234057 4.889518 4.302853 13 H 2.770118 1.767232 2.476701 3.373972 3.763754 14 H 2.154184 3.763864 3.375477 2.476152 1.767230 15 H 3.305408 2.483924 1.767734 2.910778 4.170951 16 H 2.801548 4.171936 2.910184 1.767725 2.483483 11 12 13 14 15 11 H 0.000000 12 H 2.574323 0.000000 13 H 3.808195 2.945423 0.000000 14 H 2.945310 3.808080 2.263402 0.000000 15 H 4.145729 3.356455 3.089753 3.841433 0.000000 16 H 3.357301 4.147662 3.841512 3.089646 2.302140 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973044 4.5841015 2.7155607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1559802247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165533027371E-02 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-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=9.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000914738 -0.000041143 0.000580163 2 6 -0.004786982 -0.001785767 -0.005701963 3 6 0.005266746 0.000925332 0.004433587 4 6 0.005274837 -0.000922659 0.004419074 5 6 -0.004774019 0.001775415 -0.005693510 6 6 -0.000896924 0.000050446 0.000587680 7 1 -0.000624111 -0.000133189 -0.001188064 8 1 0.000193048 0.000369233 0.000235698 9 1 0.000195397 -0.000368396 0.000233890 10 1 -0.000624028 0.000130953 -0.001186876 11 1 0.000733061 0.000040060 0.001787088 12 1 0.000730286 -0.000036243 0.001785789 13 1 0.000160442 -0.001035990 -0.000375087 14 1 0.000156510 0.001036639 -0.000374633 15 1 -0.000046616 0.000538562 0.000229456 16 1 -0.000042909 -0.000543252 0.000227707 ------------------------------------------------------------------- Cartesian Forces: Max 0.005701963 RMS 0.002191267 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 = 0.000006310 at pt 33 Maximum DWI gradient std dev = 0.014465094 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91523 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237998 -0.667147 -0.301833 2 6 0 0.099248 -1.350759 0.406071 3 6 0 -1.230218 -0.774604 -0.129379 4 6 0 -1.233883 0.769191 -0.128776 5 6 0 0.093288 1.351215 0.405993 6 6 0 1.234916 0.672530 -0.302026 7 1 0 0.128385 -2.446222 0.281526 8 1 0 -2.072099 -1.160445 0.470743 9 1 0 -2.077040 1.150558 0.472424 10 1 0 0.117579 2.446775 0.281235 11 1 0 1.971737 1.291755 -0.795130 12 1 0 1.977673 -1.283140 -0.794701 13 1 0 0.173603 -1.164877 1.498724 14 1 0 0.168841 1.165880 1.498666 15 1 0 -1.389869 -1.144220 -1.159901 16 1 0 -1.396236 1.138860 -1.158850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505060 0.000000 3 C 2.476565 1.544713 0.000000 4 C 2.864125 2.560759 1.543800 0.000000 5 C 2.425935 2.701980 2.560741 1.544704 0.000000 6 C 1.339681 2.425870 2.863720 2.476757 1.505064 7 H 2.176386 1.102905 2.192932 3.516107 3.799638 8 H 3.434670 2.180630 1.103532 2.187585 3.316855 9 H 3.859145 3.316205 2.187584 1.103538 2.180596 10 H 3.360330 3.799630 3.516027 2.192908 1.102909 11 H 2.149189 3.454270 3.868537 3.315584 2.230427 12 H 1.081428 2.230450 3.315392 3.869058 3.454330 13 H 2.150041 1.110842 2.184890 2.893163 2.744308 14 H 2.782962 2.744463 2.893678 2.184849 1.110851 15 H 2.805274 2.170805 1.106382 2.179150 3.298329 16 H 3.306861 3.299038 2.179155 1.106375 2.170832 6 7 8 9 10 6 C 0.000000 7 H 3.360292 0.000000 8 H 3.859186 2.555612 0.000000 9 H 3.434725 4.223407 2.311009 0.000000 10 H 2.176369 4.893009 4.224055 2.555990 0.000000 11 H 1.081433 4.304603 4.895746 4.244906 2.435269 12 H 2.149200 2.435342 4.244650 4.895834 4.304632 13 H 2.783011 1.767897 2.469806 3.388204 3.811751 14 H 2.149976 3.811869 3.389724 2.469289 1.767896 15 H 3.305454 2.465363 1.767682 2.898740 4.152652 16 H 2.806167 4.153548 2.898132 1.767678 2.464980 11 12 13 14 15 11 H 0.000000 12 H 2.574902 0.000000 13 H 3.811836 2.920351 0.000000 14 H 2.920236 3.811705 2.330762 0.000000 15 H 4.167424 3.390134 3.084340 3.851508 0.000000 16 H 3.391004 4.169166 3.851532 3.084248 2.283089 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963351 4.6134711 2.7083605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164625188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587581082300E-03 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614355 -0.000141275 0.001527339 2 6 -0.000434873 -0.003137757 -0.003416773 3 6 -0.000134276 0.000302259 0.001847159 4 6 -0.000122026 -0.000312141 0.001842124 5 6 -0.000444264 0.003137680 -0.003415987 6 6 0.000625208 0.000152743 0.001534067 7 1 -0.000154568 -0.000055663 -0.000940393 8 1 0.000075387 0.000070690 0.000305015 9 1 0.000076536 -0.000070143 0.000303647 10 1 -0.000155377 0.000054876 -0.000940417 11 1 0.000261136 -0.000239357 0.000837108 12 1 0.000258672 0.000240540 0.000835161 13 1 0.000070846 -0.000932393 -0.000337024 14 1 0.000066786 0.000933103 -0.000336976 15 1 -0.000303034 0.000148266 0.000178326 16 1 -0.000300507 -0.000151427 0.000177624 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416773 RMS 0.001135509 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 = 0.000000297 at pt 82 Maximum DWI gradient std dev = 0.029665873 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25033 NET REACTION COORDINATE UP TO THIS POINT = 4.16557 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240789 -0.667012 -0.295241 2 6 0 0.098046 -1.361561 0.393630 3 6 0 -1.232041 -0.774119 -0.123231 4 6 0 -1.235671 0.768671 -0.122647 5 6 0 0.092049 1.362015 0.393556 6 6 0 1.237740 0.672432 -0.295408 7 1 0 0.124039 -2.454207 0.240854 8 1 0 -2.069102 -1.158280 0.485356 9 1 0 -2.073999 1.148419 0.486974 10 1 0 0.113173 2.454739 0.240556 11 1 0 1.989341 1.287860 -0.770995 12 1 0 1.995193 -1.279146 -0.770633 13 1 0 0.175840 -1.203237 1.490360 14 1 0 0.170907 1.204270 1.490303 15 1 0 -1.405672 -1.140345 -1.153151 16 1 0 -1.411946 1.134851 -1.152128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504261 0.000000 3 C 2.481119 1.543167 0.000000 4 C 2.867722 2.565781 1.542794 0.000000 5 C 2.431254 2.723583 2.565804 1.543167 0.000000 6 C 1.339448 2.431214 2.867399 2.481305 1.504262 7 H 2.174533 1.103582 2.189569 3.516801 3.819411 8 H 3.435994 2.178593 1.103915 2.185729 3.321278 9 H 3.859465 3.320616 2.185724 1.103920 2.178558 10 H 3.362132 3.819399 3.516740 2.189548 1.103585 11 H 2.146671 3.457279 3.879260 3.330257 2.227419 12 H 1.081587 2.227435 3.330048 3.879681 3.457315 13 H 2.147096 1.110827 2.184022 2.912487 2.791150 14 H 2.799020 2.791324 2.913036 2.183991 1.110835 15 H 2.822023 2.168556 1.106799 2.176047 3.301103 16 H 3.319333 3.301744 2.176042 1.106793 2.168581 6 7 8 9 10 6 C 0.000000 7 H 3.362110 0.000000 8 H 3.859573 2.559116 0.000000 9 H 3.436030 4.227394 2.306704 0.000000 10 H 2.174518 4.908958 4.228020 2.559475 0.000000 11 H 1.081591 4.301890 4.902344 4.255897 2.429990 12 H 2.146679 2.430040 4.255656 4.902343 4.301907 13 H 2.799059 1.768863 2.460045 3.405707 3.866099 14 H 2.147032 3.866235 3.407227 2.459551 1.768862 15 H 3.318059 2.451428 1.767814 2.893978 4.144145 16 H 2.822878 4.144995 2.893381 1.767810 2.451053 11 12 13 14 15 11 H 0.000000 12 H 2.567012 0.000000 13 H 3.822051 2.903084 0.000000 14 H 2.902957 3.821938 2.407512 0.000000 15 H 4.191460 3.425123 3.081118 3.869195 0.000000 16 H 3.425992 4.193031 3.869168 3.081020 2.275205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809653 4.6164793 2.6887077 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094498521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000105 0.000000 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138237530052E-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=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000767803 -0.000059604 0.001574872 2 6 -0.000187891 -0.002408280 -0.002750418 3 6 -0.000518742 -0.000005526 0.001324353 4 6 -0.000512187 -0.000001501 0.001320128 5 6 -0.000196921 0.002408227 -0.002749281 6 6 0.000773596 0.000067459 0.001580669 7 1 -0.000065591 0.000061484 -0.000736726 8 1 0.000086964 0.000042977 0.000276279 9 1 0.000087510 -0.000042225 0.000275128 10 1 -0.000065693 -0.000062061 -0.000736846 11 1 0.000217952 -0.000129024 0.000457805 12 1 0.000216711 0.000129990 0.000456290 13 1 0.000015575 -0.000741524 -0.000326670 14 1 0.000012001 0.000741994 -0.000326826 15 1 -0.000316389 0.000063606 0.000180975 16 1 -0.000314700 -0.000065993 0.000180268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750418 RMS 0.000917486 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025173868 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42618 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244596 -0.666845 -0.287810 2 6 0 0.097081 -1.371831 0.380584 3 6 0 -1.234807 -0.773938 -0.117190 4 6 0 -1.238411 0.768462 -0.116627 5 6 0 0.091042 1.372283 0.380516 6 6 0 1.241570 0.672296 -0.287950 7 1 0 0.120802 -2.460725 0.199261 8 1 0 -2.065430 -1.156218 0.502002 9 1 0 -2.070293 1.146393 0.503550 10 1 0 0.109888 2.461236 0.198954 11 1 0 2.005606 1.284014 -0.749431 12 1 0 2.011393 -1.275213 -0.749133 13 1 0 0.176967 -1.241763 1.480898 14 1 0 0.171847 1.242820 1.480842 15 1 0 -1.424358 -1.137838 -1.145365 16 1 0 -1.430548 1.132209 -1.144370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.487573 1.542460 0.000000 4 C 2.873105 2.571305 1.542404 0.000000 5 C 2.436265 2.744121 2.571352 1.542464 0.000000 6 C 1.339144 2.436236 2.872838 2.487751 1.503510 7 H 2.172131 1.104142 2.187023 3.517797 3.837406 8 H 3.437958 2.176622 1.104296 2.184274 3.325424 9 H 3.860385 3.324768 2.184268 1.104301 2.176588 10 H 3.362944 3.837389 3.517741 2.187004 1.104146 11 H 2.144314 3.460190 3.890395 3.345128 2.224888 12 H 1.082085 2.224901 3.344913 3.890745 3.460215 13 H 2.144455 1.110851 2.183083 2.931959 2.837509 14 H 2.815269 2.837703 2.932524 2.183060 1.110859 15 H 2.842631 2.167498 1.107021 2.174133 3.305368 16 H 3.335669 3.305957 2.174122 1.107016 2.167521 6 7 8 9 10 6 C 0.000000 7 H 3.362932 0.000000 8 H 3.860535 2.563786 0.000000 9 H 3.437976 4.231405 2.302616 0.000000 10 H 2.172116 4.921973 4.231999 2.564134 0.000000 11 H 1.082088 4.298322 4.908579 4.266363 2.424671 12 H 2.144320 2.424711 4.266144 4.908518 4.298330 13 H 2.815284 1.769637 2.448244 3.421794 3.919193 14 H 2.144395 3.919350 3.423290 2.447773 1.769636 15 H 3.334504 2.438354 1.767803 2.890305 4.136960 16 H 2.843447 4.137777 2.889725 1.767800 2.437986 11 12 13 14 15 11 H 0.000000 12 H 2.559234 0.000000 13 H 3.833776 2.887781 0.000000 14 H 2.887643 3.833694 2.484588 0.000000 15 H 4.217438 3.461250 3.077710 3.887462 0.000000 16 H 3.462106 4.218868 3.887399 3.077603 2.270055 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664729 4.6144356 2.6679456 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857522108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715668661627E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000643448 -0.000057565 0.001277933 2 6 -0.000132338 -0.001726654 -0.002148876 3 6 -0.000456868 -0.000029434 0.001010487 4 6 -0.000453149 0.000025234 0.001006984 5 6 -0.000139656 0.001726340 -0.002147770 6 6 0.000646211 0.000062609 0.001282221 7 1 -0.000045368 0.000123873 -0.000555323 8 1 0.000090997 0.000038571 0.000214246 9 1 0.000091179 -0.000037767 0.000213359 10 1 -0.000044990 -0.000124373 -0.000555326 11 1 0.000156542 -0.000087968 0.000345199 12 1 0.000155887 0.000088633 0.000344157 13 1 0.000001386 -0.000566377 -0.000314854 14 1 -0.000001503 0.000566597 -0.000315028 15 1 -0.000256488 0.000045498 0.000171641 16 1 -0.000255290 -0.000047218 0.000170947 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148876 RMS 0.000705553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033011568 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.68744 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248657 -0.666670 -0.280195 2 6 0 0.096121 -1.381431 0.367277 3 6 0 -1.237763 -0.773751 -0.111121 4 6 0 -1.241346 0.768253 -0.110579 5 6 0 0.090038 1.381879 0.367216 6 6 0 1.245646 0.672148 -0.280311 7 1 0 0.117717 -2.465804 0.157628 8 1 0 -2.061293 -1.154152 0.519259 9 1 0 -2.066133 1.144369 0.520735 10 1 0 0.106766 2.466294 0.157320 11 1 0 2.021532 1.280503 -0.727506 12 1 0 2.027271 -1.271617 -0.727265 13 1 0 0.177835 -1.279829 1.470519 14 1 0 0.172523 1.280902 1.470464 15 1 0 -1.443796 -1.135670 -1.137003 16 1 0 -1.449909 1.129912 -1.136037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502812 0.000000 3 C 2.494461 1.541877 0.000000 4 C 2.878869 2.576491 1.542009 0.000000 5 C 2.440920 2.763316 2.576548 1.541884 0.000000 6 C 1.338821 2.440894 2.878640 2.494629 1.502810 7 H 2.169700 1.104665 2.184627 3.518254 3.853486 8 H 3.439846 2.174671 1.104665 2.182808 3.329083 9 H 3.861241 3.328446 2.182802 1.104669 2.174638 10 H 3.363153 3.853463 3.518197 2.184609 1.104668 11 H 2.142172 3.462895 3.901652 3.359965 2.222467 12 H 1.082622 2.222480 3.359754 3.901951 3.462917 13 H 2.141874 1.110920 2.182113 2.951031 2.882650 14 H 2.831238 2.882859 2.951596 2.182094 1.110927 15 H 2.864155 2.166703 1.107190 2.172431 3.309588 16 H 3.352974 3.310137 2.172417 1.107185 2.166724 6 7 8 9 10 6 C 0.000000 7 H 3.363147 0.000000 8 H 3.861416 2.568909 0.000000 9 H 3.439847 4.234902 2.298527 0.000000 10 H 2.169684 4.932110 4.235458 2.569250 0.000000 11 H 1.082625 4.294507 4.914410 4.276171 2.419782 12 H 2.142177 2.419817 4.275976 4.914310 4.294508 13 H 2.831226 1.770264 2.436060 3.437181 3.970261 14 H 2.141819 3.970434 3.438635 2.435612 1.770262 15 H 3.351899 2.425623 1.767724 2.886863 4.129607 16 H 2.864932 4.130399 2.886303 1.767720 2.425268 11 12 13 14 15 11 H 0.000000 12 H 2.552126 0.000000 13 H 3.845234 2.872409 0.000000 14 H 2.872265 3.845186 2.560736 0.000000 15 H 4.244299 3.497809 3.074026 3.905277 0.000000 16 H 3.498640 4.245611 3.905194 3.073912 2.265591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537146 4.6108812 2.6477755 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651784197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115123560454E-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=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000467845 -0.000066577 0.000957321 2 6 -0.000088619 -0.001209347 -0.001582773 3 6 -0.000331523 -0.000040222 0.000745310 4 6 -0.000329458 0.000037778 0.000742678 5 6 -0.000094016 0.001208937 -0.001581889 6 6 0.000468984 0.000069815 0.000960054 7 1 -0.000031758 0.000160563 -0.000395069 8 1 0.000084729 0.000031470 0.000149915 9 1 0.000084712 -0.000030732 0.000149308 10 1 -0.000031105 -0.000160905 -0.000394987 11 1 0.000090957 -0.000069713 0.000268837 12 1 0.000090605 0.000070064 0.000268172 13 1 -0.000004341 -0.000418054 -0.000293819 14 1 -0.000006516 0.000418079 -0.000293933 15 1 -0.000185664 0.000035816 0.000150748 16 1 -0.000184832 -0.000036970 0.000150127 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582773 RMS 0.000516383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045027386 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94875 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252686 -0.666493 -0.272486 2 6 0 0.095167 -1.390608 0.353829 3 6 0 -1.240675 -0.773562 -0.105011 4 6 0 -1.244241 0.768046 -0.104491 5 6 0 0.089040 1.391050 0.353774 6 6 0 1.249685 0.671995 -0.272581 7 1 0 0.114725 -2.469685 0.115889 8 1 0 -2.056767 -1.152135 0.536657 9 1 0 -2.061587 1.142398 0.538062 10 1 0 0.103747 2.470152 0.115586 11 1 0 2.037000 1.277204 -0.705101 12 1 0 2.042703 -1.268237 -0.704905 13 1 0 0.178607 -1.317863 1.459320 14 1 0 0.173102 1.318943 1.459266 15 1 0 -1.463317 -1.133621 -1.128244 16 1 0 -1.469360 1.127740 -1.127307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502153 0.000000 3 C 2.501272 1.541348 0.000000 4 C 2.884575 2.581445 1.541612 0.000000 5 C 2.445354 2.781664 2.581505 1.541356 0.000000 6 C 1.338492 2.445329 2.884373 2.501429 1.502152 7 H 2.167324 1.105172 2.182370 3.518275 3.868142 8 H 3.441372 2.172812 1.105016 2.181368 3.332525 9 H 3.861798 3.331913 2.181362 1.105019 2.172783 10 H 3.362916 3.868113 3.518212 2.182354 1.105175 11 H 2.140154 3.465439 3.912659 3.374391 2.220073 12 H 1.083148 2.220088 3.374188 3.912921 3.465459 13 H 2.139411 1.111020 2.181229 2.970021 2.927194 14 H 2.847178 2.927410 2.970573 2.181212 1.111026 15 H 2.885690 2.165977 1.107347 2.170807 3.313631 16 H 3.370390 3.314149 2.170791 1.107344 2.165997 6 7 8 9 10 6 C 0.000000 7 H 3.362915 0.000000 8 H 3.861987 2.574560 0.000000 9 H 3.441358 4.238125 2.294539 0.000000 10 H 2.167306 4.939850 4.238642 2.574896 0.000000 11 H 1.083150 4.290494 4.919611 4.285095 2.415392 12 H 2.140159 2.415425 4.284928 4.919484 4.290491 13 H 2.847144 1.770757 2.423978 3.452546 4.019986 14 H 2.139361 4.020171 3.453947 2.423556 1.770754 15 H 3.369390 2.413121 1.767603 2.883534 4.121891 16 H 2.886428 4.122660 2.882994 1.767598 2.412782 11 12 13 14 15 11 H 0.000000 12 H 2.545447 0.000000 13 H 3.856516 2.856779 0.000000 14 H 2.856631 3.856494 2.636812 0.000000 15 H 4.271223 3.534050 3.070073 3.922773 0.000000 16 H 3.534849 4.272436 3.922679 3.069951 2.261369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416832 4.6071122 2.6283962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490869268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146048502688E-02 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290172 -0.000076345 0.000665438 2 6 -0.000048032 -0.000808278 -0.001062461 3 6 -0.000200386 -0.000051160 0.000508322 4 6 -0.000199339 0.000049786 0.000506627 5 6 -0.000051635 0.000807960 -0.001061863 6 6 0.000290488 0.000078288 0.000666951 7 1 -0.000020177 0.000186809 -0.000253175 8 1 0.000074988 0.000024656 0.000090859 9 1 0.000074874 -0.000024043 0.000090520 10 1 -0.000019351 -0.000186984 -0.000253073 11 1 0.000031798 -0.000056895 0.000197207 12 1 0.000031603 0.000056974 0.000196823 13 1 -0.000008716 -0.000290499 -0.000272656 14 1 -0.000010225 0.000290417 -0.000272694 15 1 -0.000118301 0.000028400 0.000126846 16 1 -0.000117762 -0.000029086 0.000126329 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062461 RMS 0.000351444 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066018617 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 5.21006 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256529 -0.666318 -0.264687 2 6 0 0.094231 -1.399536 0.340304 3 6 0 -1.243414 -0.773383 -0.098874 4 6 0 -1.246966 0.767854 -0.098374 5 6 0 0.088060 1.399972 0.340256 6 6 0 1.253535 0.671842 -0.264765 7 1 0 0.111841 -2.472496 0.073946 8 1 0 -2.051859 -1.150162 0.554001 9 1 0 -2.056662 1.140471 0.555343 10 1 0 0.100843 2.472942 0.073651 11 1 0 2.051806 1.274032 -0.682447 12 1 0 2.057480 -1.264990 -0.682287 13 1 0 0.179301 -1.356199 1.447326 14 1 0 0.173604 1.357281 1.447272 15 1 0 -1.482622 -1.131620 -1.119175 16 1 0 -1.488601 1.125623 -1.118263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501519 0.000000 3 C 2.507722 1.540856 0.000000 4 C 2.889982 2.586277 1.541241 0.000000 5 C 2.449659 2.799515 2.586336 1.540865 0.000000 6 C 1.338163 2.449633 2.889801 2.507870 1.501518 7 H 2.165009 1.105667 2.180268 3.517943 3.881688 8 H 3.442351 2.171072 1.105346 2.179961 3.335884 9 H 3.861886 3.335298 2.179956 1.105349 2.171045 10 H 3.362296 3.881654 3.517872 2.180254 1.105670 11 H 2.138211 3.467865 3.923129 3.388105 2.217674 12 H 1.083661 2.217689 3.387913 3.923362 3.467886 13 H 2.137135 1.111131 2.180488 2.989152 2.971601 14 H 2.863299 2.971821 2.989688 2.180473 1.111137 15 H 2.906820 2.165254 1.107506 2.169233 3.317520 16 H 3.387534 3.318012 2.169216 1.107502 2.165273 6 7 8 9 10 6 C 0.000000 7 H 3.362299 0.000000 8 H 3.862085 2.580817 0.000000 9 H 3.442324 4.241188 2.290639 0.000000 10 H 2.164991 4.945451 4.241668 2.581150 0.000000 11 H 1.083664 4.286265 4.923980 4.292956 2.411498 12 H 2.138216 2.411529 4.292815 4.923833 4.286257 13 H 2.863248 1.771113 2.412168 3.468217 4.068841 14 H 2.137089 4.069033 3.469566 2.411769 1.771110 15 H 3.386598 2.400792 1.767453 2.880265 4.113765 16 H 2.907523 4.114516 2.879744 1.767447 2.400471 11 12 13 14 15 11 H 0.000000 12 H 2.539028 0.000000 13 H 3.867858 2.840974 0.000000 14 H 2.840823 3.867856 2.713486 0.000000 15 H 4.297682 3.569452 3.065837 3.940097 0.000000 16 H 3.570216 4.298814 3.939999 3.065708 2.257251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296592 4.6038770 2.6098667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376470391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165854767195E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 0.000135105 -0.000085158 0.000405478 2 6 -0.000012697 -0.000482613 -0.000597411 3 6 -0.000086842 -0.000060913 0.000298784 4 6 -0.000086502 0.000060236 0.000297999 5 6 -0.000014750 0.000482493 -0.000597124 6 6 0.000134981 0.000086107 0.000406122 7 1 -0.000010392 0.000206369 -0.000126954 8 1 0.000063765 0.000018677 0.000039184 9 1 0.000063625 -0.000018213 0.000039080 10 1 -0.000009450 -0.000206420 -0.000126876 11 1 -0.000016688 -0.000045976 0.000131070 12 1 -0.000016807 0.000045834 0.000130875 13 1 -0.000012489 -0.000177289 -0.000252949 14 1 -0.000013404 0.000177171 -0.000252945 15 1 -0.000058873 0.000022144 0.000103024 16 1 -0.000058579 -0.000022449 0.000102641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597411 RMS 0.000211600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109163544 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47138 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260135 -0.666146 -0.256796 2 6 0 0.093317 -1.408269 0.326727 3 6 0 -1.245938 -0.773222 -0.092717 4 6 0 -1.249480 0.767680 -0.092227 5 6 0 0.087105 1.408700 0.326682 6 6 0 1.257147 0.671689 -0.256864 7 1 0 0.109076 -2.474258 0.031796 8 1 0 -2.046573 -1.148230 0.571230 9 1 0 -2.051355 1.138575 0.572536 10 1 0 0.098064 2.474682 0.031501 11 1 0 2.065892 1.270955 -0.659648 12 1 0 2.071543 -1.261844 -0.659510 13 1 0 0.179906 -1.394904 1.434512 14 1 0 0.174023 1.395991 1.434454 15 1 0 -1.501611 -1.129645 -1.109831 16 1 0 -1.507549 1.123546 -1.108927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500904 0.000000 3 C 2.513721 1.540397 0.000000 4 C 2.895014 2.591019 1.540906 0.000000 5 C 2.453860 2.816976 2.591077 1.540406 0.000000 6 C 1.337838 2.453835 2.894848 2.513861 1.500902 7 H 2.162751 1.106149 2.178323 3.517274 3.894201 8 H 3.442724 2.169454 1.105654 2.178587 3.339203 9 H 3.861448 3.338631 2.178584 1.105657 2.169430 10 H 3.361298 3.894162 3.517194 2.178312 1.106151 11 H 2.136327 3.470192 3.932974 3.401021 2.215269 12 H 1.084167 2.215284 3.400837 3.933188 3.470212 13 H 2.135065 1.111244 2.179896 3.008462 3.015972 14 H 2.879648 3.016197 3.008990 2.179883 1.111249 15 H 2.927413 2.164515 1.107667 2.167701 3.321262 16 H 3.404292 3.321741 2.167684 1.107664 2.164534 6 7 8 9 10 6 C 0.000000 7 H 3.361305 0.000000 8 H 3.861658 2.587694 0.000000 9 H 3.442684 4.244105 2.286811 0.000000 10 H 2.162733 4.948953 4.244558 2.588031 0.000000 11 H 1.084170 4.281804 4.927462 4.299712 2.408109 12 H 2.136332 2.408138 4.299594 4.927296 4.281792 13 H 2.879584 1.771337 2.400690 3.484257 4.116896 14 H 2.135023 4.117098 3.485579 2.400307 1.771333 15 H 3.403395 2.388642 1.767284 2.877047 4.105213 16 H 2.928093 4.105962 2.876533 1.767278 2.388334 11 12 13 14 15 11 H 0.000000 12 H 2.532805 0.000000 13 H 3.879336 2.825053 0.000000 14 H 2.824900 3.879349 2.790901 0.000000 15 H 4.323496 3.603845 3.061297 3.957268 0.000000 16 H 3.604589 4.324577 3.957168 3.061159 2.253199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174322 4.6014124 2.5921936 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309250356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175962954887E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011398 -0.000092910 0.000175643 2 6 0.000016862 -0.000211427 -0.000190315 3 6 0.000001545 -0.000068659 0.000115787 4 6 0.000001351 0.000068549 0.000115856 5 6 0.000016062 0.000211562 -0.000190329 6 6 0.000011019 0.000093088 0.000175726 7 1 -0.000002305 0.000219686 -0.000015162 8 1 0.000052066 0.000013560 -0.000005030 9 1 0.000052014 -0.000013274 -0.000004982 10 1 -0.000001299 -0.000219740 -0.000015117 11 1 -0.000055073 -0.000036593 0.000072277 12 1 -0.000055158 0.000036284 0.000072207 13 1 -0.000015664 -0.000075334 -0.000233825 14 1 -0.000016062 0.000075229 -0.000233893 15 1 -0.000008430 0.000016721 0.000080652 16 1 -0.000008326 -0.000016740 0.000080506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233893 RMS 0.000105563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227980459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.73273 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233731 -0.708770 -0.278366 2 6 0 0.373516 -1.414350 0.518628 3 6 0 -1.497676 -0.686758 -0.256717 4 6 0 -1.500918 0.680408 -0.255810 5 6 0 0.367029 1.415898 0.518341 6 6 0 1.230349 0.714001 -0.278648 7 1 0 0.250242 -2.483395 0.408976 8 1 0 -1.997347 -1.254622 0.518532 9 1 0 -2.003331 1.244701 0.520300 10 1 0 0.238917 2.484349 0.408272 11 1 0 1.811606 1.224017 -1.046832 12 1 0 1.817676 -1.216346 -1.046132 13 1 0 0.025855 -1.036088 1.475288 14 1 0 0.021865 1.036521 1.475484 15 1 0 -1.306078 -1.247916 -1.163766 16 1 0 -1.312576 1.243671 -1.162262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368580 0.000000 3 C 2.731581 2.152187 0.000000 4 C 3.067349 2.915694 1.367171 0.000000 5 C 2.429018 2.830255 2.915304 2.151623 0.000000 6 C 1.422775 2.428928 3.066713 2.731569 1.368639 7 H 2.142191 1.081701 2.593505 3.676704 3.902574 8 H 3.372368 2.376237 1.083121 2.142520 3.566784 9 H 3.864258 3.566505 2.142423 1.083140 2.376536 10 H 3.414255 3.902583 3.676124 2.592728 1.081719 11 H 2.158737 3.388178 3.902139 3.448774 2.138548 12 H 1.089995 2.138522 3.448942 3.903249 3.388312 13 H 2.154392 1.085887 2.333028 2.876473 2.654125 14 H 2.755113 2.654430 2.877362 2.333037 1.085904 15 H 2.743217 2.383104 1.083671 2.140275 3.567166 16 H 3.328209 3.568385 2.140287 1.083694 2.382260 6 7 8 9 10 6 C 0.000000 7 H 3.414202 0.000000 8 H 3.863806 2.563892 0.000000 9 H 3.372929 4.357715 2.499331 0.000000 10 H 2.142179 4.967757 4.358089 2.564558 0.000000 11 H 1.089992 4.278100 4.806469 4.124328 2.485782 12 H 2.158755 2.485881 4.123596 4.807345 4.278191 13 H 2.754979 1.811648 2.248663 3.198686 3.684752 14 H 2.154399 3.685024 3.200361 2.248807 1.811701 15 H 3.326562 2.534178 1.818797 3.087941 4.334526 16 H 2.743682 4.336151 3.087952 1.818835 2.532389 11 12 13 14 15 11 H 0.000000 12 H 2.440371 0.000000 13 H 3.828586 3.098496 0.000000 14 H 3.098452 3.828693 2.072612 0.000000 15 H 3.980462 3.126128 2.963701 3.734664 0.000000 16 H 3.126376 3.982920 3.734350 2.963334 2.491596 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834386 3.8274199 2.4373293 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9256588381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000877 0.000001 -0.002920 Rot= 0.999999 -0.000005 0.001452 0.000000 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876995514 A.U. after 17 cycles NFock= 16 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=2.91D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.24D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.58D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.24D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000159276 -0.002587023 0.000624231 2 6 0.010089852 -0.003775983 0.003818776 3 6 -0.010441680 0.002412518 -0.004162293 4 6 -0.010450715 -0.002470102 -0.004174838 5 6 0.010120430 0.003811593 0.003807096 6 6 -0.000183263 0.002611015 0.000642569 7 1 0.000423820 -0.000211091 0.000274886 8 1 0.000442908 -0.000015446 0.000056045 9 1 0.000454436 0.000024320 0.000055093 10 1 0.000419958 0.000210203 0.000280176 11 1 -0.000228342 -0.000161703 -0.000288281 12 1 -0.000230994 0.000161144 -0.000290415 13 1 -0.000478896 0.000058677 -0.000604193 14 1 -0.000490409 -0.000064334 -0.000617122 15 1 0.000356762 -0.000025508 0.000288077 16 1 0.000355410 0.000021719 0.000290192 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450715 RMS 0.003367627 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 = 0.000022909 at pt 19 Maximum DWI gradient std dev = 0.032661980 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233152 -0.713416 -0.276993 2 6 0 0.390670 -1.420379 0.524364 3 6 0 -1.514988 -0.681762 -0.263586 4 6 0 -1.518234 0.675312 -0.262711 5 6 0 0.384210 1.422007 0.524076 6 6 0 1.229762 0.718669 -0.277263 7 1 0 0.259608 -2.488121 0.414599 8 1 0 -1.990891 -1.256625 0.521111 9 1 0 -1.996766 1.246812 0.522859 10 1 0 0.248260 2.489114 0.413981 11 1 0 1.807882 1.221447 -1.052788 12 1 0 1.813882 -1.213771 -1.052136 13 1 0 0.015888 -1.034217 1.467171 14 1 0 0.011725 1.034505 1.467257 15 1 0 -1.299455 -1.250014 -1.160579 16 1 0 -1.305945 1.245734 -1.159113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360789 0.000000 3 C 2.748355 2.190422 0.000000 4 C 3.082028 2.941993 1.357078 0.000000 5 C 2.433607 2.842393 2.941634 2.189951 0.000000 6 C 1.432089 2.433558 3.081403 2.748377 1.360804 7 H 2.139081 1.081341 2.621460 3.691446 3.913644 8 H 3.365487 2.387187 1.082913 2.137793 3.579970 9 H 3.861946 3.579631 2.137757 1.082925 2.387414 10 H 3.421060 3.913643 3.690880 2.620743 1.081351 11 H 2.162374 3.387497 3.909796 3.462013 2.133908 12 H 1.090160 2.133910 3.462111 3.910859 3.387585 13 H 2.150989 1.085572 2.337375 2.875502 2.656714 14 H 2.754908 2.656897 2.876151 2.337218 1.085585 15 H 2.735464 2.392610 1.083495 2.135628 3.579454 16 H 3.326171 3.580608 2.135629 1.083505 2.391824 6 7 8 9 10 6 C 0.000000 7 H 3.421019 0.000000 8 H 3.861579 2.567620 0.000000 9 H 3.365949 4.364936 2.503444 0.000000 10 H 2.139074 4.977248 4.365299 2.568135 0.000000 11 H 1.090159 4.279166 4.800903 4.118089 2.488134 12 H 2.162394 2.488181 4.117431 4.801678 4.279255 13 H 2.754841 1.811393 2.229721 3.185215 3.684707 14 H 2.150981 3.684892 3.186681 2.229574 1.811416 15 H 3.324590 2.538656 1.818298 3.091010 4.342320 16 H 2.735921 4.343869 3.090971 1.818313 2.536961 11 12 13 14 15 11 H 0.000000 12 H 2.435225 0.000000 13 H 3.827460 3.100311 0.000000 14 H 3.100283 3.827513 2.068726 0.000000 15 H 3.971811 3.115436 2.946483 3.720718 0.000000 16 H 3.115736 3.974157 3.720589 2.945962 2.495757 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606994 3.7812410 2.4149435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312249659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000353 -0.000001 -0.000117 Rot= 1.000000 0.000000 -0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109542826644 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035056 -0.003467290 0.000850016 2 6 0.015326970 -0.005852907 0.005793591 3 6 -0.016024101 0.003336424 -0.006361991 4 6 -0.016025397 -0.003417099 -0.006373878 5 6 0.015321896 0.005927727 0.005799943 6 6 -0.000038422 0.003473129 0.000851213 7 1 0.000833535 -0.000400844 0.000504159 8 1 0.000433488 -0.000087207 0.000081224 9 1 0.000433076 0.000089076 0.000078332 10 1 0.000832458 0.000404794 0.000506233 11 1 -0.000275498 -0.000219218 -0.000430097 12 1 -0.000278513 0.000218415 -0.000431248 13 1 -0.000629156 0.000047896 -0.000716464 14 1 -0.000631841 -0.000052914 -0.000720706 15 1 0.000376953 -0.000085128 0.000285179 16 1 0.000379608 0.000085145 0.000284494 ------------------------------------------------------------------- Cartesian Forces: Max 0.016025397 RMS 0.005112989 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 = 0.000017219 at pt 45 Maximum DWI gradient std dev = 0.020714947 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52229 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233136 -0.717193 -0.276030 2 6 0 0.407635 -1.426823 0.530603 3 6 0 -1.532709 -0.677981 -0.270603 4 6 0 -1.535955 0.671442 -0.269739 5 6 0 0.401169 1.428534 0.530318 6 6 0 1.229740 0.722452 -0.276298 7 1 0 0.271897 -2.493719 0.421669 8 1 0 -1.987058 -1.258421 0.522477 9 1 0 -1.992959 1.248626 0.524200 10 1 0 0.260532 2.494771 0.421069 11 1 0 1.804880 1.218868 -1.058381 12 1 0 1.810848 -1.211203 -1.057742 13 1 0 0.008088 -1.033618 1.459936 14 1 0 0.003894 1.033842 1.460004 15 1 0 -1.295472 -1.251799 -1.158328 16 1 0 -1.301930 1.247523 -1.156864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354874 0.000000 3 C 2.766129 2.228818 0.000000 4 C 3.097775 2.969984 1.349426 0.000000 5 C 2.438547 2.855365 2.969640 2.228391 0.000000 6 C 1.439649 2.438510 3.097155 2.766173 1.354885 7 H 2.137010 1.080999 2.651933 3.710070 3.925887 8 H 3.361576 2.400621 1.082737 2.134355 3.594915 9 H 3.861671 3.594569 2.134328 1.082744 2.400886 10 H 3.427626 3.925881 3.709512 2.651247 1.081007 11 H 2.165016 3.387749 3.918945 3.476034 2.130336 12 H 1.090353 2.130338 3.476102 3.919998 3.387823 13 H 2.148127 1.085315 2.344205 2.878033 2.660996 14 H 2.755172 2.661141 2.878626 2.344031 1.085322 15 H 2.730954 2.404931 1.083330 2.132200 3.593647 16 H 3.326039 3.594757 2.132201 1.083340 2.404140 6 7 8 9 10 6 C 0.000000 7 H 3.427591 0.000000 8 H 3.861307 2.576626 0.000000 9 H 3.362060 4.375527 2.507055 0.000000 10 H 2.137008 4.988504 4.375888 2.577156 0.000000 11 H 1.090353 4.280641 4.797382 4.114491 2.490325 12 H 2.165032 2.490357 4.113808 4.798151 4.280725 13 H 2.755127 1.810936 2.215846 3.176229 3.686801 14 H 2.148117 3.686958 3.177628 2.215691 1.810956 15 H 3.324506 2.548607 1.817537 3.093463 4.353439 16 H 2.731382 4.354950 3.093435 1.817552 2.546917 11 12 13 14 15 11 H 0.000000 12 H 2.430078 0.000000 13 H 3.826758 3.101642 0.000000 14 H 3.101620 3.826795 2.067465 0.000000 15 H 3.965648 3.108213 2.932946 3.710548 0.000000 16 H 3.108503 3.967939 3.710444 2.932376 2.499331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353151 3.7315969 2.3907561 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974601276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579368837 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.74D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420503 -0.003228279 0.000642263 2 6 0.017292487 -0.006961221 0.006929427 3 6 -0.018580123 0.002798665 -0.007352899 4 6 -0.018583841 -0.002890450 -0.007362828 5 6 0.017283809 0.007044886 0.006933050 6 6 0.000416655 0.003235306 0.000644820 7 1 0.001226881 -0.000536088 0.000696817 8 1 0.000205333 -0.000098432 -0.000001535 9 1 0.000202933 0.000099567 -0.000003489 10 1 0.001225070 0.000541885 0.000698084 11 1 -0.000228850 -0.000234870 -0.000448067 12 1 -0.000231443 0.000233978 -0.000449013 13 1 -0.000501673 -0.000058944 -0.000661951 14 1 -0.000504248 0.000054628 -0.000663580 15 1 0.000176908 -0.000094846 0.000199327 16 1 0.000179600 0.000094215 0.000199573 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583841 RMS 0.005837875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010742 at pt 45 Maximum DWI gradient std dev = 0.011147774 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78346 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.233603 -0.720184 -0.275417 2 6 0 0.424338 -1.433525 0.537204 3 6 0 -1.550701 -0.675290 -0.277704 4 6 0 -1.553949 0.668662 -0.276849 5 6 0 0.417862 1.435317 0.536922 6 6 0 1.230203 0.725449 -0.275682 7 1 0 0.287406 -2.500133 0.430148 8 1 0 -1.986385 -1.259949 0.522448 9 1 0 -1.992317 1.250156 0.524149 10 1 0 0.276019 2.501258 0.429560 11 1 0 1.802782 1.216374 -1.063388 12 1 0 1.808723 -1.208718 -1.062758 13 1 0 0.002983 -1.034528 1.454033 14 1 0 -0.001237 1.034708 1.454090 15 1 0 -1.294528 -1.253302 -1.157182 16 1 0 -1.300958 1.249018 -1.155716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350599 0.000000 3 C 2.784666 2.267107 0.000000 4 C 3.114376 2.999249 1.343956 0.000000 5 C 2.443667 2.868849 2.998918 2.266720 0.000000 6 C 1.445637 2.443639 3.113759 2.784731 1.350605 7 H 2.135727 1.080678 2.685097 3.732520 3.939059 8 H 3.360990 2.417008 1.082539 2.131999 3.611796 9 H 3.863691 3.611445 2.131979 1.082544 2.417315 10 H 3.433897 3.939049 3.731967 2.684437 1.080684 11 H 2.166822 3.388800 3.929572 3.490885 2.127659 12 H 1.090566 2.127660 3.490928 3.930620 3.388863 13 H 2.145748 1.085042 2.354124 2.884588 2.667087 14 H 2.756024 2.667203 2.885141 2.353944 1.085047 15 H 2.730049 2.420314 1.083146 2.129844 3.609839 16 H 3.328165 3.610909 2.129844 1.083154 2.419519 6 7 8 9 10 6 C 0.000000 7 H 3.433867 0.000000 8 H 3.863322 2.591660 0.000000 9 H 3.361500 4.389835 2.510113 0.000000 10 H 2.135727 5.001405 4.390191 2.592210 0.000000 11 H 1.090566 4.282457 4.796336 4.113903 2.492153 12 H 2.166836 2.492173 4.113192 4.797108 4.282536 13 H 2.755994 1.810314 2.208223 3.172647 3.691325 14 H 2.145739 3.691460 3.173991 2.208078 1.810332 15 H 3.326675 2.564512 1.816554 3.095334 4.368191 16 H 2.730451 4.369669 3.095313 1.816569 2.562823 11 12 13 14 15 11 H 0.000000 12 H 2.425099 0.000000 13 H 3.826650 3.102463 0.000000 14 H 3.102448 3.826675 2.069241 0.000000 15 H 3.962503 3.105007 2.924011 3.704907 0.000000 16 H 3.105285 3.964748 3.704813 2.923404 2.502329 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079567 3.6790910 2.3651035 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2271450781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103396925579 A.U. after 13 cycles NFock= 12 Conv=0.50D-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=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807492 -0.002650561 0.000420204 2 6 0.017524432 -0.007244765 0.007298454 3 6 -0.019255619 0.002041402 -0.007592359 4 6 -0.019261526 -0.002135223 -0.007599742 5 6 0.017512480 0.007329303 0.007301918 6 6 0.000805549 0.002657862 0.000422903 7 1 0.001539348 -0.000612036 0.000827646 8 1 -0.000076837 -0.000093647 -0.000104802 9 1 -0.000079763 0.000093225 -0.000106558 10 1 0.001537234 0.000619301 0.000828423 11 1 -0.000154445 -0.000228047 -0.000407909 12 1 -0.000156767 0.000227392 -0.000408709 13 1 -0.000291619 -0.000182713 -0.000527165 14 1 -0.000293850 0.000179965 -0.000528253 15 1 -0.000079244 -0.000088064 0.000087701 16 1 -0.000076862 0.000086607 0.000088247 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261526 RMS 0.005979963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006165 at pt 34 Maximum DWI gradient std dev = 0.007654871 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 1.04465 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234420 -0.722540 -0.275022 2 6 0 0.440766 -1.440264 0.543968 3 6 0 -1.568806 -0.673387 -0.284822 4 6 0 -1.572060 0.666672 -0.283973 5 6 0 0.434278 1.442135 0.543689 6 6 0 1.231018 0.727812 -0.275285 7 1 0 0.305920 -2.507138 0.439788 8 1 0 -1.988704 -1.261250 0.521132 9 1 0 -1.994671 1.251444 0.522814 10 1 0 0.294508 2.508349 0.439207 11 1 0 1.801510 1.213978 -1.067766 12 1 0 1.807426 -1.206328 -1.067145 13 1 0 0.000386 -1.036861 1.449526 14 1 0 -0.003858 1.037015 1.449575 15 1 0 -1.296453 -1.254561 -1.157098 16 1 0 -1.302860 1.250259 -1.155626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347501 0.000000 3 C 2.803674 2.305075 0.000000 4 C 3.131504 3.029213 1.340064 0.000000 5 C 2.448741 2.882406 3.028896 2.304725 0.000000 6 C 1.450356 2.448720 3.130889 2.803758 1.347505 7 H 2.134913 1.080396 2.720717 3.758152 3.952724 8 H 3.363420 2.436163 1.082339 2.130416 3.630377 9 H 3.867839 3.630026 2.130402 1.082341 2.436512 10 H 3.439797 3.952710 3.757606 2.720080 1.080401 11 H 2.167980 3.390327 3.941343 3.506401 2.125598 12 H 1.090801 2.125599 3.506423 3.942387 3.390380 13 H 2.143760 1.084760 2.366947 2.894759 2.674738 14 H 2.757463 2.674832 2.895284 2.366770 1.084765 15 H 2.732475 2.438451 1.082961 2.128249 3.627709 16 H 3.332445 3.628742 2.128249 1.082969 2.437650 6 7 8 9 10 6 C 0.000000 7 H 3.439773 0.000000 8 H 3.867461 2.612308 0.000000 9 H 3.363959 4.407556 2.512702 0.000000 10 H 2.134915 5.015500 4.407907 2.612880 0.000000 11 H 1.090800 4.284415 4.797611 4.116107 2.493475 12 H 2.167991 2.493487 4.115367 4.798391 4.284489 13 H 2.757444 1.809595 2.206523 3.174175 3.698076 14 H 2.143751 3.698195 3.175475 2.206400 1.809611 15 H 3.330992 2.585845 1.815410 3.096720 4.386210 16 H 2.732854 4.387659 3.096704 1.815424 2.584157 11 12 13 14 15 11 H 0.000000 12 H 2.420314 0.000000 13 H 3.827151 3.102862 0.000000 14 H 3.102850 3.827169 2.073880 0.000000 15 H 3.962201 3.105557 2.919533 3.703629 0.000000 16 H 3.105825 3.964407 3.703537 2.918896 2.504828 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798009 3.6248017 2.3385760 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9301859858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.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=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216889106 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.86D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062900 -0.002053943 0.000273659 2 6 0.016873031 -0.007001988 0.007168376 3 6 -0.018865210 0.001401850 -0.007402977 4 6 -0.018872025 -0.001492964 -0.007408455 5 6 0.016859706 0.007083080 0.007171433 6 6 0.001062692 0.002061346 0.000276520 7 1 0.001751676 -0.000634844 0.000895593 8 1 -0.000330025 -0.000082701 -0.000196225 9 1 -0.000332970 0.000081014 -0.000197686 10 1 0.001749507 0.000643122 0.000896045 11 1 -0.000081900 -0.000211686 -0.000345685 12 1 -0.000083983 0.000211324 -0.000346401 13 1 -0.000086049 -0.000289997 -0.000377084 14 1 -0.000088181 0.000288628 -0.000377813 15 1 -0.000310554 -0.000075446 -0.000014980 16 1 -0.000308615 0.000073206 -0.000014318 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872025 RMS 0.005805256 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= -0.0001489138 Current lowest Hessian eigenvalue = 0.0000209408 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003505 at pt 34 Maximum DWI gradient std dev = 0.005490186 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30588 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.235493 -0.724396 -0.274747 2 6 0 0.456932 -1.446887 0.550758 3 6 0 -1.586935 -0.672034 -0.291909 4 6 0 -1.590194 0.665231 -0.291065 5 6 0 0.450431 1.448836 0.550482 6 6 0 1.232092 0.729675 -0.275007 7 1 0 0.327073 -2.514499 0.450302 8 1 0 -1.993695 -1.262364 0.518703 9 1 0 -1.999695 1.252532 0.520368 10 1 0 0.315636 2.515810 0.449724 11 1 0 1.800953 1.211677 -1.071540 12 1 0 1.806846 -1.204029 -1.070927 13 1 0 -0.000025 -1.040451 1.446345 14 1 0 -0.004293 1.040593 1.446389 15 1 0 -1.300907 -1.255614 -1.157964 16 1 0 -1.307295 1.251285 -1.156486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345218 0.000000 3 C 2.822966 2.342622 0.000000 4 C 3.148942 3.059483 1.337269 0.000000 5 C 2.453622 2.895730 3.059178 2.342304 0.000000 6 C 1.454075 2.453606 3.148330 2.823067 1.345220 7 H 2.134336 1.080162 2.758439 3.786320 3.966519 8 H 3.368475 2.457773 1.082144 2.129357 3.650392 9 H 3.873874 3.650042 2.129347 1.082145 2.458162 10 H 3.445277 3.966503 3.785782 2.757825 1.080165 11 H 2.168640 3.392080 3.953982 3.522445 2.123937 12 H 1.091052 2.123938 3.522448 3.955022 3.392126 13 H 2.142091 1.084471 2.382340 2.908020 2.683659 14 H 2.759450 2.683736 2.908526 2.382168 1.084475 15 H 2.737808 2.458926 1.082788 2.127169 3.646920 16 H 3.338644 3.647918 2.127168 1.082794 2.458122 6 7 8 9 10 6 C 0.000000 7 H 3.445257 0.000000 8 H 3.873486 2.637894 0.000000 9 H 3.369043 4.428237 2.514903 0.000000 10 H 2.134339 5.030322 4.428585 2.638489 0.000000 11 H 1.091052 4.286340 4.800948 4.120773 2.494228 12 H 2.168650 2.494233 4.120005 4.801736 4.286408 13 H 2.759440 1.808843 2.210087 3.180233 3.706736 14 H 2.142083 3.706841 3.181498 2.209991 1.808857 15 H 3.337225 2.611826 1.814170 3.097725 4.406985 16 H 2.738168 4.408407 3.097714 1.814183 2.610142 11 12 13 14 15 11 H 0.000000 12 H 2.415712 0.000000 13 H 3.828230 3.102935 0.000000 14 H 3.102926 3.828242 2.081048 0.000000 15 H 3.964408 3.109400 2.919078 3.706269 0.000000 16 H 3.109660 3.966580 3.706175 2.918417 2.506907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517143 3.5695525 2.3116109 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6151452399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971567191331E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.17D-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 0.001208383 -0.001546436 0.000203035 2 6 0.015796461 -0.006467336 0.006751939 3 6 -0.017904539 0.000942195 -0.006983297 4 6 -0.017911198 -0.001028088 -0.006987338 5 6 0.015782942 0.006542933 0.006754502 6 6 0.001209423 0.001553729 0.000205995 7 1 0.001864726 -0.000616633 0.000909519 8 1 -0.000523375 -0.000070603 -0.000262433 9 1 -0.000526117 0.000067984 -0.000263610 10 1 0.001862679 0.000625458 0.000909754 11 1 -0.000022729 -0.000192224 -0.000281336 12 1 -0.000024597 0.000192124 -0.000282000 13 1 0.000079263 -0.000367176 -0.000242033 14 1 0.000077177 0.000366887 -0.000242525 15 1 -0.000485008 -0.000062039 -0.000095425 16 1 -0.000483490 0.000059223 -0.000094748 ------------------------------------------------------------------- Cartesian Forces: Max 0.017911198 RMS 0.005466577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117521 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56713 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.236769 -0.725861 -0.274520 2 6 0 0.472860 -1.453299 0.557492 3 6 0 -1.605044 -0.671054 -0.298941 4 6 0 -1.608309 0.664165 -0.298101 5 6 0 0.466346 1.455323 0.557218 6 6 0 1.233368 0.731147 -0.274777 7 1 0 0.350423 -2.522002 0.461404 8 1 0 -2.000982 -1.263325 0.515359 9 1 0 -2.007015 1.253455 0.517010 10 1 0 0.338961 2.523423 0.460828 11 1 0 1.800992 1.209457 -1.074773 12 1 0 1.806863 -1.201808 -1.074168 13 1 0 0.001387 -1.045093 1.444348 14 1 0 -0.002907 1.045234 1.444388 15 1 0 -1.307485 -1.256497 -1.159640 16 1 0 -1.313856 1.252133 -1.158154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343490 0.000000 3 C 2.842446 2.379721 0.000000 4 C 3.166574 3.089815 1.335223 0.000000 5 C 2.458232 2.908629 3.089521 2.379431 0.000000 6 C 1.457013 2.458221 3.165965 2.842562 1.343491 7 H 2.133850 1.079977 2.797854 3.816430 3.980167 8 H 3.375768 2.481484 1.081959 2.128644 3.671581 9 H 3.881539 3.671231 2.128637 1.081960 2.481911 10 H 3.450311 3.980150 3.815900 2.797262 1.079980 11 H 2.168918 3.393890 3.967281 3.538911 2.122528 12 H 1.091316 2.122528 3.538897 3.968317 3.393929 13 H 2.140698 1.084174 2.399913 2.923835 2.693560 14 H 2.761923 2.693623 2.924327 2.399749 1.084177 15 H 2.745585 2.481311 1.082630 2.126426 3.667158 16 H 3.346484 3.668127 2.126425 1.082636 2.480505 6 7 8 9 10 6 C 0.000000 7 H 3.450295 0.000000 8 H 3.881141 2.667637 0.000000 9 H 3.376362 4.451369 2.516788 0.000000 10 H 2.133853 5.045438 4.451715 2.668254 0.000000 11 H 1.091316 4.288096 4.806056 4.127545 2.494416 12 H 2.168926 2.494416 4.126750 4.806853 4.288158 13 H 2.761919 1.808111 2.218136 3.190134 3.716931 14 H 2.140690 3.717025 3.191371 2.218071 1.808122 15 H 3.345093 2.641580 1.812900 3.098445 4.429955 16 H 2.745930 4.431353 3.098437 1.812911 2.639902 11 12 13 14 15 11 H 0.000000 12 H 2.411272 0.000000 13 H 3.829823 3.102778 0.000000 14 H 3.102771 3.829829 2.090332 0.000000 15 H 3.968723 3.116001 2.922087 3.712258 0.000000 16 H 3.116256 3.970865 3.712159 2.921407 2.508639 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242746 3.5139170 2.2845034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2886750919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942784507998E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001283649 -0.001145415 0.000183586 2 6 0.014535640 -0.005799794 0.006195684 3 6 -0.016664198 0.000629871 -0.006451230 4 6 -0.016670117 -0.000709359 -0.006454165 5 6 0.014522655 0.005869049 0.006197741 6 6 0.001285453 0.001152482 0.000186555 7 1 0.001890834 -0.000570283 0.000882376 8 1 -0.000653946 -0.000059042 -0.000302348 9 1 -0.000656389 0.000055810 -0.000303275 10 1 0.001889014 0.000579252 0.000882467 11 1 0.000020681 -0.000172524 -0.000224107 12 1 0.000019012 0.000172626 -0.000224729 13 1 0.000198033 -0.000412667 -0.000132984 14 1 0.000195993 0.000413153 -0.000133312 15 1 -0.000598744 -0.000049699 -0.000151451 16 1 -0.000597570 0.000046539 -0.000150808 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670117 RMS 0.005051067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251674 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82840 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238223 -0.727020 -0.274295 2 6 0 0.488581 -1.459444 0.564125 3 6 0 -1.623128 -0.670331 -0.305906 4 6 0 -1.626398 0.663356 -0.305068 5 6 0 0.482052 1.461543 0.563853 6 6 0 1.234824 0.732315 -0.274549 7 1 0 0.375506 -2.529461 0.472840 8 1 0 -2.010215 -1.264157 0.511286 9 1 0 -2.016279 1.254241 0.512926 10 1 0 0.364020 2.531001 0.472264 11 1 0 1.801513 1.207306 -1.077549 12 1 0 1.807364 -1.199655 -1.076953 13 1 0 0.004296 -1.050574 1.443372 14 1 0 -0.000024 1.050725 1.443408 15 1 0 -1.315797 -1.257240 -1.161985 16 1 0 -1.322154 1.252834 -1.160491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342146 0.000000 3 C 2.862087 2.416395 0.000000 4 C 3.184360 3.120083 1.333692 0.000000 5 C 2.462539 2.920995 3.119800 2.416131 0.000000 6 C 1.459339 2.462531 3.183754 2.862216 1.342147 7 H 2.133374 1.079840 2.838546 3.847966 3.993464 8 H 3.384967 2.506972 1.081789 2.128158 3.693724 9 H 3.890616 3.693377 2.128152 1.081788 2.507434 10 H 3.454893 3.993445 3.847445 2.837976 1.079842 11 H 2.168901 3.395650 3.981096 3.555726 2.121277 12 H 1.091588 2.121277 3.555696 3.982128 3.395684 13 H 2.139543 1.083873 2.419311 2.941728 2.704171 14 H 2.764804 2.704223 2.942210 2.419157 1.083876 15 H 2.755385 2.505219 1.082491 2.125905 3.688165 16 H 3.355696 3.689108 2.125903 1.082495 2.504413 6 7 8 9 10 6 C 0.000000 7 H 3.454880 0.000000 8 H 3.890207 2.700766 0.000000 9 H 3.385586 4.476454 2.518406 0.000000 10 H 2.133378 5.060475 4.476800 2.701405 0.000000 11 H 1.091587 4.289595 4.812670 4.136103 2.494088 12 H 2.168908 2.494085 4.135284 4.813477 4.289651 13 H 2.764804 1.807438 2.229945 3.203221 3.728288 14 H 2.139535 3.728372 3.204434 2.229910 1.807447 15 H 3.354332 2.674267 1.811657 3.098958 4.454585 16 H 2.755717 4.455959 3.098953 1.811666 2.672599 11 12 13 14 15 11 H 0.000000 12 H 2.406968 0.000000 13 H 3.831848 3.102469 0.000000 14 H 3.102464 3.831851 2.101304 0.000000 15 H 3.974763 3.124849 2.928010 3.721027 0.000000 16 H 3.125100 3.976879 3.720922 2.927315 2.510083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978336 3.4582566 2.2574331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9555217426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916132792578E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-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 0.001320218 -0.000839655 0.000192755 2 6 0.013218700 -0.005094672 0.005588273 3 6 -0.015310763 0.000420831 -0.005875204 4 6 -0.015315726 -0.000493501 -0.005877271 5 6 0.013206682 0.005157405 0.005589852 6 6 0.001322394 0.000846475 0.000195644 7 1 0.001846891 -0.000507126 0.000827033 8 1 -0.000730641 -0.000048446 -0.000320274 9 1 -0.000732753 0.000044867 -0.000320988 10 1 0.001845356 0.000515874 0.000827037 11 1 0.000049821 -0.000153648 -0.000177017 12 1 0.000048342 0.000153890 -0.000177596 13 1 0.000276605 -0.000430297 -0.000050439 14 1 0.000274633 0.000431307 -0.000050661 15 1 -0.000660336 -0.000038996 -0.000185866 16 1 -0.000659424 0.000035691 -0.000185279 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315726 RMS 0.004607998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726790 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.08968 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239856 -0.727940 -0.274041 2 6 0 0.504124 -1.465295 0.570637 3 6 0 -1.641202 -0.669788 -0.312800 4 6 0 -1.644477 0.662728 -0.311965 5 6 0 0.497582 1.467468 0.570367 6 6 0 1.236461 0.733242 -0.274291 7 1 0 0.401868 -2.536723 0.484397 8 1 0 -2.021099 -1.264876 0.506639 9 1 0 -2.027191 1.254906 0.508269 10 1 0 0.390360 2.538387 0.483821 11 1 0 1.802420 1.205215 -1.079957 12 1 0 1.808250 -1.197560 -1.079369 13 1 0 0.008450 -1.056693 1.443267 14 1 0 0.004103 1.056859 1.443301 15 1 0 -1.325512 -1.257866 -1.164873 16 1 0 -1.331857 1.253412 -1.163371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341073 0.000000 3 C 2.881906 2.452696 0.000000 4 C 3.202308 3.150231 1.332520 0.000000 5 C 2.466538 2.932770 3.149959 2.452454 0.000000 6 C 1.461186 2.466533 3.201706 2.882047 1.341073 7 H 2.132874 1.079746 2.880122 3.880491 4.006258 8 H 3.395820 2.533972 1.081634 2.127818 3.716654 9 H 3.900934 3.716308 2.127814 1.081633 2.534466 10 H 3.459030 4.006239 3.879980 2.879573 1.079748 11 H 2.168655 3.397301 3.995334 3.572843 2.120130 12 H 1.091864 2.120129 3.572799 3.996361 3.397330 13 H 2.138594 1.083573 2.440250 2.961320 2.715252 14 H 2.768007 2.715295 2.961796 2.440106 1.083575 15 H 2.766860 2.530334 1.082369 2.125528 3.709740 16 H 3.366062 3.710658 2.125527 1.082373 2.529528 6 7 8 9 10 6 C 0.000000 7 H 3.459021 0.000000 8 H 3.900516 2.736578 0.000000 9 H 3.396463 4.503038 2.519789 0.000000 10 H 2.132878 5.075124 4.503384 2.737239 0.000000 11 H 1.091864 4.290787 4.820574 4.146186 2.493324 12 H 2.168661 2.493318 4.145343 4.821389 4.290836 13 H 2.768010 1.806847 2.244923 3.218936 3.740454 14 H 2.138588 3.740528 3.220129 2.244919 1.806854 15 H 3.364721 2.709134 1.810481 3.099319 4.480396 16 H 2.767182 4.481748 3.099316 1.810490 2.707477 11 12 13 14 15 11 H 0.000000 12 H 2.402781 0.000000 13 H 3.834216 3.102066 0.000000 14 H 3.102062 3.834217 2.113557 0.000000 15 H 3.982202 3.135508 2.936378 3.732077 0.000000 16 H 3.135757 3.984293 3.731966 2.935670 2.511286 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725948 3.4027793 2.2304998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189129588 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891744078383E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=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=2.41D-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 0.001338162 -0.000611371 0.000215237 2 6 0.011914054 -0.004404038 0.004979134 3 6 -0.013938363 0.000280611 -0.005294308 4 6 -0.013942367 -0.000346470 -0.005295683 5 6 0.011903236 0.004460377 0.004980310 6 6 0.001340444 0.000617964 0.000217948 7 1 0.001750316 -0.000436124 0.000754354 8 1 -0.000765542 -0.000038939 -0.000321804 9 1 -0.000767323 0.000035212 -0.000322345 10 1 0.001749083 0.000444414 0.000754309 11 1 0.000067456 -0.000135870 -0.000139994 12 1 0.000066156 0.000136195 -0.000140527 13 1 0.000324779 -0.000425609 0.000009592 14 1 0.000322903 0.000426950 0.000009437 15 1 -0.000681855 -0.000030031 -0.000203095 16 1 -0.000681140 0.000026728 -0.000202564 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942367 RMS 0.004164833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35098 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241687 -0.728669 -0.273736 2 6 0 0.519516 -1.470835 0.577022 3 6 0 -1.659294 -0.669374 -0.319626 4 6 0 -1.662574 0.662228 -0.318793 5 6 0 0.512960 1.473080 0.576753 6 6 0 1.238295 0.733981 -0.273982 7 1 0 0.429077 -2.543667 0.495900 8 1 0 -2.033409 -1.265492 0.501540 9 1 0 -2.039527 1.255462 0.503162 10 1 0 0.417549 2.545459 0.495323 11 1 0 1.803630 1.203179 -1.082080 12 1 0 1.809440 -1.195518 -1.081500 13 1 0 0.013679 -1.063259 1.443914 14 1 0 0.009302 1.063447 1.443947 15 1 0 -1.336361 -1.258393 -1.168194 16 1 0 -1.342696 1.253888 -1.166684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340198 0.000000 3 C 2.901951 2.488681 0.000000 4 C 3.220460 3.180245 1.331607 0.000000 5 C 2.470238 2.943922 3.179983 2.488459 0.000000 6 C 1.462654 2.470235 3.219862 2.902102 1.340198 7 H 2.132344 1.079689 2.922217 3.913629 4.018436 8 H 3.408150 2.562282 1.081495 2.127573 3.740244 9 H 3.912380 3.739900 2.127569 1.081494 2.562804 10 H 3.462741 4.018419 3.913129 2.921687 1.079690 11 H 2.168234 3.398811 4.009942 3.590237 2.119057 12 H 1.092142 2.119056 3.590181 4.010964 3.398836 13 H 2.137821 1.083278 2.462531 2.982325 2.726585 14 H 2.771442 2.726621 2.982797 2.462397 1.083279 15 H 2.779747 2.556402 1.082264 2.125249 3.731725 16 H 3.377414 3.732621 2.125248 1.082267 2.555597 6 7 8 9 10 6 C 0.000000 7 H 3.462734 0.000000 8 H 3.911952 2.774455 0.000000 9 H 3.408814 4.530722 2.520962 0.000000 10 H 2.132348 5.089139 4.531069 2.775136 0.000000 11 H 1.092141 4.291651 4.829602 4.157593 2.492215 12 H 2.168238 2.492207 4.156730 4.830426 4.291695 13 H 2.771448 1.806348 2.262639 3.236841 3.753103 14 H 2.137815 3.753169 3.238017 2.262664 1.806353 15 H 3.376095 2.745526 1.809402 3.099571 4.506970 16 H 2.780060 4.508302 3.099569 1.809409 2.743882 11 12 13 14 15 11 H 0.000000 12 H 2.398705 0.000000 13 H 3.836836 3.101607 0.000000 14 H 3.101604 3.836835 2.126711 0.000000 15 H 3.990776 3.147624 2.946827 3.745001 0.000000 16 H 3.147871 3.992845 3.744882 2.946109 2.512289 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486749 3.3475896 2.2037521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809759363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869640158201E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348755 -0.000443326 0.000241597 2 6 0.010657874 -0.003753520 0.004394281 3 6 -0.012599443 0.000185779 -0.004730448 4 6 -0.012602590 -0.000245076 -0.004731272 5 6 0.010648402 0.003803747 0.004395099 6 6 0.001350946 0.000449763 0.000244083 7 1 0.001617002 -0.000363946 0.000672692 8 1 -0.000769881 -0.000030599 -0.000312082 9 1 -0.000771353 0.000026869 -0.000312476 10 1 0.001616066 0.000371601 0.000672625 11 1 0.000076410 -0.000119159 -0.000111674 12 1 0.000075277 0.000119525 -0.000112158 13 1 0.000351603 -0.000404196 0.000052158 14 1 0.000349849 0.000405732 0.000052052 15 1 -0.000674743 -0.000022718 -0.000207474 16 1 -0.000674174 0.000019523 -0.000207003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602590 RMS 0.003736584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326840 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61227 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243746 -0.729249 -0.273366 2 6 0 0.534777 -1.476048 0.583279 3 6 0 -1.677439 -0.669055 -0.326387 4 6 0 -1.680723 0.661824 -0.325554 5 6 0 0.528207 1.478366 0.583011 6 6 0 1.240357 0.734570 -0.273609 7 1 0 0.456727 -2.550195 0.507203 8 1 0 -2.046978 -1.266013 0.496078 9 1 0 -2.053120 1.255918 0.497693 10 1 0 0.445182 2.552118 0.506625 11 1 0 1.805077 1.201201 -1.083992 12 1 0 1.810869 -1.193533 -1.083420 13 1 0 0.019883 -1.070094 1.445228 14 1 0 0.015477 1.070310 1.445259 15 1 0 -1.348141 -1.258837 -1.171857 16 1 0 -1.354466 1.254277 -1.170340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339473 0.000000 3 C 2.922287 2.524407 0.000000 4 C 3.238878 3.210127 1.330883 0.000000 5 C 2.473650 2.954422 3.209875 2.524203 0.000000 6 C 1.463823 2.473648 3.238284 2.922447 1.339473 7 H 2.131791 1.079662 2.964495 3.947055 4.029908 8 H 3.421845 2.591751 1.081373 2.127388 3.764406 9 H 3.924889 3.764063 2.127384 1.081371 2.592298 10 H 3.466044 4.029892 3.946566 2.963985 1.079663 11 H 2.167682 3.400165 4.024890 3.607902 2.118045 12 H 1.092417 2.118044 3.607835 4.025906 3.400185 13 H 2.137191 1.082992 2.486032 3.004542 2.737966 14 H 2.775020 2.737997 3.005010 2.485907 1.082993 15 H 2.793856 2.583227 1.082174 2.125036 3.754001 16 H 3.389638 3.754876 2.125035 1.082177 2.582424 6 7 8 9 10 6 C 0.000000 7 H 3.466039 0.000000 8 H 3.924452 2.813855 0.000000 9 H 3.422529 4.559158 2.521939 0.000000 10 H 2.131795 5.102326 4.559506 2.814557 0.000000 11 H 1.092416 4.292193 4.839637 4.170180 2.490854 12 H 2.167686 2.490846 4.169298 4.840469 4.292231 13 H 2.775026 1.805941 2.282801 3.256608 3.765936 14 H 2.137185 3.765994 3.257771 2.282855 1.805945 15 H 3.388339 2.782876 1.808434 3.099740 4.533949 16 H 2.794160 4.535260 3.099740 1.808440 2.781247 11 12 13 14 15 11 H 0.000000 12 H 2.394741 0.000000 13 H 3.839616 3.101117 0.000000 14 H 3.101115 3.839614 2.140409 0.000000 15 H 4.000286 3.160922 2.959096 3.759479 0.000000 16 H 3.161168 4.002334 3.759353 2.958369 2.513123 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261464 3.2927273 2.1772092 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430925269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849772969169E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001357221 -0.000320894 0.000266285 2 6 0.009468911 -0.003153992 0.003846572 3 6 -0.011322653 0.000121123 -0.004195511 4 6 -0.011325079 -0.000174221 -0.004195904 5 6 0.009460799 0.003198523 0.003847153 6 6 0.001359245 0.000327201 0.000268476 7 1 0.001460605 -0.000295216 0.000588125 8 1 -0.000752705 -0.000023480 -0.000295158 9 1 -0.000753895 0.000019846 -0.000295434 10 1 0.001459935 0.000302112 0.000588065 11 1 0.000079234 -0.000103389 -0.000090393 12 1 0.000078254 0.000103763 -0.000090821 13 1 0.000363899 -0.000370952 0.000081830 14 1 0.000362308 0.000372600 0.000081725 15 1 -0.000648268 -0.000016906 -0.000202714 16 1 -0.000647813 0.000013884 -0.000202295 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325079 RMS 0.003331256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320766 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87357 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246075 -0.729710 -0.272920 2 6 0 0.549918 -1.480920 0.589408 3 6 0 -1.695674 -0.668807 -0.333086 4 6 0 -1.698961 0.661490 -0.332253 5 6 0 0.543336 1.483309 0.589141 6 6 0 1.242688 0.735042 -0.273159 7 1 0 0.484435 -2.556234 0.518186 8 1 0 -2.061686 -1.266448 0.490320 9 1 0 -2.067850 1.256281 0.491930 10 1 0 0.472875 2.558288 0.517606 11 1 0 1.806710 1.199288 -1.085758 12 1 0 1.812484 -1.191613 -1.085194 13 1 0 0.027019 -1.077029 1.447154 14 1 0 0.022583 1.077277 1.447184 15 1 0 -1.360695 -1.259213 -1.175786 16 1 0 -1.367012 1.254595 -1.174261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338865 0.000000 3 C 2.942994 2.559923 0.000000 4 C 3.257636 3.239882 1.330302 0.000000 5 C 2.476781 2.964236 3.239640 2.559735 0.000000 6 C 1.464756 2.476780 3.257047 2.943162 1.338865 7 H 2.131229 1.079658 3.006646 3.980479 4.040596 8 H 3.436845 2.622269 1.081267 2.127238 3.789072 9 H 3.938433 3.788731 2.127235 1.081265 2.622839 10 H 3.468963 4.040581 3.980003 3.006156 1.079659 11 H 2.167038 3.401356 4.040172 3.625841 2.117090 12 H 1.092686 2.117089 3.625764 4.041183 3.401373 13 H 2.136676 1.082719 2.510691 3.027829 2.749199 14 H 2.778650 2.749225 3.028296 2.510576 1.082720 15 H 2.809054 2.610652 1.082097 2.124870 3.776470 16 H 3.402661 3.777326 2.124869 1.082100 2.609851 6 7 8 9 10 6 C 0.000000 7 H 3.468959 0.000000 8 H 3.937988 2.854305 0.000000 9 H 3.437545 4.588041 2.522737 0.000000 10 H 2.131232 5.114536 4.588393 2.855025 0.000000 11 H 1.092686 4.292435 4.850605 4.183846 2.489332 12 H 2.167041 2.489324 4.182946 4.851443 4.292468 13 H 2.778656 1.805619 2.305233 3.277997 3.778674 14 H 2.136671 3.778724 3.279148 2.305312 1.805622 15 H 3.401381 2.820693 1.807582 3.099848 4.561017 16 H 2.809351 4.562308 3.099849 1.807587 2.819080 11 12 13 14 15 11 H 0.000000 12 H 2.390908 0.000000 13 H 3.842469 3.100614 0.000000 14 H 3.100612 3.842467 2.154311 0.000000 15 H 4.010584 3.175191 2.973005 3.775264 0.000000 16 H 3.175437 4.012613 3.775131 2.972270 2.513817 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050647 3.2381944 2.1508753 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061720274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832049285131E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001365103 -0.000232260 0.000285950 2 6 0.008356496 -0.002608945 0.003341905 3 6 -0.010122940 0.000076818 -0.003695627 4 6 -0.010124785 -0.000124143 -0.003695685 5 6 0.008349758 0.002648167 0.003342286 6 6 0.001366904 0.000238503 0.000287838 7 1 0.001292437 -0.000232881 0.000504997 8 1 -0.000720820 -0.000017585 -0.000273987 9 1 -0.000721764 0.000014113 -0.000274169 10 1 0.001291999 0.000238968 0.000504950 11 1 0.000077952 -0.000088463 -0.000074470 12 1 0.000077115 0.000088825 -0.000074842 13 1 0.000366217 -0.000329961 0.000102022 14 1 0.000364807 0.000331651 0.000101924 15 1 -0.000609420 -0.000012387 -0.000191731 16 1 -0.000609058 0.000009579 -0.000191361 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124785 RMS 0.002952935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13488 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.248722 -0.730076 -0.272391 2 6 0 0.564944 -1.485427 0.595409 3 6 0 -1.714034 -0.668614 -0.339724 4 6 0 -1.717323 0.661212 -0.338891 5 6 0 0.558350 1.487886 0.595143 6 6 0 1.245339 0.735420 -0.272627 7 1 0 0.511842 -2.561729 0.528746 8 1 0 -2.077449 -1.266802 0.484315 9 1 0 -2.083632 1.256559 0.485921 10 1 0 0.500271 2.563912 0.528165 11 1 0 1.808493 1.197456 -1.087434 12 1 0 1.814250 -1.189773 -1.086878 13 1 0 0.035080 -1.083895 1.449660 14 1 0 0.030615 1.084181 1.449687 15 1 0 -1.373903 -1.259533 -1.179914 16 1 0 -1.380213 1.254855 -1.178381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338351 0.000000 3 C 2.964158 2.595265 0.000000 4 C 3.276816 3.269514 1.329830 0.000000 5 C 2.479633 2.973320 3.269281 2.595092 0.000000 6 C 1.465500 2.479633 3.276232 2.964332 1.338351 7 H 2.130672 1.079671 3.048385 4.013642 4.050426 8 H 3.453127 2.653748 1.081175 2.127110 3.814188 9 H 3.953016 3.813847 2.127107 1.081174 2.654338 10 H 3.471516 4.050413 4.013178 3.047914 1.079672 11 H 2.166338 3.402387 4.055796 3.644071 2.116193 12 H 1.092947 2.116191 3.643986 4.056801 3.402401 13 H 2.136252 1.082463 2.536484 3.052086 2.760085 14 H 2.782241 2.760106 3.052553 2.536376 1.082464 15 H 2.825258 2.638547 1.082032 2.124739 3.799045 16 H 3.416440 3.799883 2.124738 1.082034 2.637748 6 7 8 9 10 6 C 0.000000 7 H 3.471513 0.000000 8 H 3.952565 2.895382 0.000000 9 H 3.453842 4.617103 2.523370 0.000000 10 H 2.130675 5.125654 4.617459 2.896120 0.000000 11 H 1.092946 4.292414 4.862459 4.198521 2.487731 12 H 2.166340 2.487724 4.197606 4.863304 4.292441 13 H 2.782248 1.805374 2.329833 3.300827 3.791049 14 H 2.136248 3.791091 3.301969 2.329935 1.805376 15 H 3.415177 2.858543 1.806845 3.099910 4.587896 16 H 2.825548 4.589168 3.099911 1.806849 2.856947 11 12 13 14 15 11 H 0.000000 12 H 2.387236 0.000000 13 H 3.845309 3.100109 0.000000 14 H 3.100108 3.845307 2.168081 0.000000 15 H 4.021566 3.190273 2.988434 3.792159 0.000000 16 H 3.190519 4.023577 3.792018 2.987692 2.514396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854839 3.1839752 2.1247491 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708568225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816346503445E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371494 -0.000168240 0.000298600 2 6 0.007325043 -0.002118611 0.002882473 3 6 -0.009007307 0.000046466 -0.003233605 4 6 -0.009008695 -0.000088463 -0.003233410 5 6 0.007319637 0.002152940 0.002882707 6 6 0.001373065 0.000174452 0.000300188 7 1 0.001121681 -0.000178613 0.000426392 8 1 -0.000679217 -0.000012851 -0.000250629 9 1 -0.000679950 0.000009585 -0.000250736 10 1 0.001121433 0.000183882 0.000426362 11 1 0.000074225 -0.000074341 -0.000062419 12 1 0.000073519 0.000074677 -0.000062737 13 1 0.000361287 -0.000284563 0.000115051 14 1 0.000360073 0.000286251 0.000114956 15 1 -0.000563286 -0.000008934 -0.000176758 16 1 -0.000563000 0.000006363 -0.000176433 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008695 RMS 0.002603524 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441103 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39618 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251742 -0.730366 -0.271774 2 6 0 0.579849 -1.489540 0.601282 3 6 0 -1.732553 -0.668464 -0.346300 4 6 0 -1.735845 0.660976 -0.345467 5 6 0 0.573245 1.492069 0.601016 6 6 0 1.248362 0.735723 -0.272007 7 1 0 0.538617 -2.566637 0.538805 8 1 0 -2.094202 -1.267086 0.478101 9 1 0 -2.100402 1.256762 0.479705 10 1 0 0.527037 2.568946 0.538223 11 1 0 1.810406 1.195726 -1.089061 12 1 0 1.816146 -1.188034 -1.088513 13 1 0 0.044074 -1.090526 1.452721 14 1 0 0.039580 1.090854 1.452747 15 1 0 -1.387673 -1.259807 -1.184181 16 1 0 -1.393976 1.255066 -1.182640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337914 0.000000 3 C 2.985867 2.630453 0.000000 4 C 3.296504 3.299014 1.329444 0.000000 5 C 2.482204 2.981617 3.298790 2.630293 0.000000 6 C 1.466092 2.482204 3.295924 2.986047 1.337913 7 H 2.130136 1.079695 3.089447 4.046307 4.059331 8 H 3.470695 2.686115 1.081099 2.126994 3.839703 9 H 3.968661 3.839362 2.126991 1.081097 2.686722 10 H 3.473723 4.059320 4.045856 3.088995 1.079696 11 H 2.165616 3.403261 4.071788 3.662620 2.115360 12 H 1.093194 2.115359 3.662526 4.072787 3.403272 13 H 2.135899 1.082228 2.563399 3.077231 2.770419 14 H 2.785705 2.770436 3.077698 2.563298 1.082228 15 H 2.842412 2.666796 1.081977 2.124635 3.821643 16 H 3.430953 3.822464 2.124634 1.081978 2.666001 6 7 8 9 10 6 C 0.000000 7 H 3.473721 0.000000 8 H 3.968204 2.936709 0.000000 9 H 3.471423 4.646105 2.523855 0.000000 10 H 2.130139 5.135597 4.646466 2.937463 0.000000 11 H 1.093194 4.292176 4.875182 4.214163 2.486126 12 H 2.165618 2.486120 4.213235 4.876031 4.292199 13 H 2.785711 1.805193 2.356540 3.324951 3.802801 14 H 2.135895 3.802837 3.326084 2.356663 1.805194 15 H 3.429706 2.896046 1.806217 3.099938 4.614341 16 H 2.842696 4.615594 3.099940 1.806220 2.894467 11 12 13 14 15 11 H 0.000000 12 H 2.383767 0.000000 13 H 3.848056 3.099616 0.000000 14 H 3.099615 3.848054 2.181384 0.000000 15 H 4.033163 3.206051 3.005297 3.809993 0.000000 16 H 3.206297 4.035156 3.809845 3.004549 2.514882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674648 3.1300521 2.0988306 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376670043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802523184121E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001374021 -0.000121947 0.000303177 2 6 0.006376427 -0.001682282 0.002468469 3 6 -0.007978117 0.000025810 -0.002810350 4 6 -0.007979154 -0.000062924 -0.002809973 5 6 0.006372278 0.001712132 0.002468598 6 6 0.001375374 0.000128138 0.000304481 7 1 0.000955659 -0.000133046 0.000354500 8 1 -0.000631559 -0.000009162 -0.000226501 9 1 -0.000632119 0.000006127 -0.000226551 10 1 0.000955558 0.000137523 0.000354487 11 1 0.000069403 -0.000061067 -0.000052973 12 1 0.000068816 0.000061374 -0.000053241 13 1 0.000350616 -0.000237534 0.000122321 14 1 0.000349608 0.000239185 0.000122230 15 1 -0.000513516 -0.000006328 -0.000159480 16 1 -0.000513294 0.000004001 -0.000159195 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979154 RMS 0.002283682 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496526 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65747 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255193 -0.730594 -0.271071 2 6 0 0.594618 -1.493226 0.607022 3 6 0 -1.751260 -0.668349 -0.352809 4 6 0 -1.754553 0.660774 -0.351975 5 6 0 0.588005 1.495824 0.606757 6 6 0 1.251817 0.735966 -0.271300 7 1 0 0.564460 -2.570932 0.548306 8 1 0 -2.111896 -1.267306 0.471710 9 1 0 -2.118110 1.256897 0.473312 10 1 0 0.552874 2.573362 0.547723 11 1 0 1.812447 1.194124 -1.090668 12 1 0 1.818172 -1.186423 -1.090127 13 1 0 0.054002 -1.096752 1.456315 14 1 0 0.049481 1.097127 1.456338 15 1 0 -1.401928 -1.260044 -1.188534 16 1 0 -1.408225 1.255239 -1.186985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337540 0.000000 3 C 3.008208 2.665491 0.000000 4 C 3.316779 3.328362 1.329127 0.000000 5 C 2.484483 2.989057 3.328148 2.665343 0.000000 6 C 1.466564 2.484483 3.316205 3.008392 1.337540 7 H 2.129633 1.079726 3.129599 4.078266 4.067244 8 H 3.489566 2.719295 1.081036 2.126885 3.865564 9 H 3.985399 3.865223 2.126882 1.081034 2.719918 10 H 3.475601 4.067235 4.077828 3.129165 1.079726 11 H 2.164904 3.403984 4.088184 3.681525 2.114599 12 H 1.093425 2.114598 3.681424 4.089177 3.403993 13 H 2.135602 1.082014 2.591414 3.103173 2.779993 14 H 2.788951 2.780007 3.103641 2.591320 1.082015 15 H 2.860481 2.695291 1.081930 2.124551 3.844179 16 H 3.446190 3.844984 2.124550 1.081931 2.694499 6 7 8 9 10 6 C 0.000000 7 H 3.475600 0.000000 8 H 3.984937 2.977950 0.000000 9 H 3.490305 4.674835 2.524211 0.000000 10 H 2.129635 5.144308 4.675201 2.978721 0.000000 11 H 1.093425 4.291777 4.888775 4.230751 2.484582 12 H 2.164905 2.484577 4.229812 4.889629 4.291797 13 H 2.788956 1.805063 2.385299 3.350228 3.813680 14 H 2.135599 3.813710 3.351356 2.385439 1.805064 15 H 3.444958 2.932869 1.805689 3.099942 4.640134 16 H 2.860759 4.641369 3.099944 1.805692 2.931308 11 12 13 14 15 11 H 0.000000 12 H 2.380554 0.000000 13 H 3.850632 3.099145 0.000000 14 H 3.099144 3.850630 2.193884 0.000000 15 H 4.045334 3.222444 3.023511 3.828602 0.000000 16 H 3.222691 4.047312 3.828447 3.022757 2.515292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510762 3.0764167 2.0731251 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070983241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790426513794E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369603 -0.000088321 0.000299411 2 6 0.005511221 -0.001299285 0.002098931 3 6 -0.007035056 0.000011951 -0.002425689 4 6 -0.007035827 -0.000044615 -0.002425190 5 6 0.005508222 0.001325066 0.002098990 6 6 0.001370759 0.000094476 0.000300460 7 1 0.000800038 -0.000096043 0.000290782 8 1 -0.000580601 -0.000006363 -0.000202584 9 1 -0.000581019 0.000003575 -0.000202591 10 1 0.000800043 0.000099779 0.000290781 11 1 0.000064553 -0.000048763 -0.000045100 12 1 0.000064072 0.000049041 -0.000045320 13 1 0.000335030 -0.000191221 0.000124639 14 1 0.000334227 0.000192807 0.000124554 15 1 -0.000462718 -0.000004370 -0.000141161 16 1 -0.000462547 0.000002286 -0.000140913 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035827 RMS 0.001993334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520958 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 3.91877 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259132 -0.730772 -0.270283 2 6 0 0.609227 -1.496447 0.612624 3 6 0 -1.770175 -0.668261 -0.359241 4 6 0 -1.773470 0.660598 -0.358405 5 6 0 0.602607 1.499113 0.612359 6 6 0 1.255759 0.736162 -0.270510 7 1 0 0.589118 -2.574597 0.557223 8 1 0 -2.130484 -1.267472 0.465170 9 1 0 -2.136711 1.256974 0.466772 10 1 0 0.577529 2.577143 0.556640 11 1 0 1.814640 1.192680 -1.092263 12 1 0 1.820351 -1.184970 -1.091729 13 1 0 0.064845 -1.102411 1.460403 14 1 0 0.060301 1.102837 1.460424 15 1 0 -1.416600 -1.260251 -1.192918 16 1 0 -1.422891 1.255381 -1.191361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337221 0.000000 3 C 3.031257 2.700364 0.000000 4 C 3.337717 3.357527 1.328864 0.000000 5 C 2.486457 2.995567 3.357322 2.700228 0.000000 6 C 1.466938 2.486458 3.337147 3.031446 1.337221 7 H 2.129173 1.079760 3.168640 4.109341 4.074105 8 H 3.509763 2.753215 1.080985 2.126779 3.891715 9 H 4.003266 3.891372 2.126776 1.080984 2.753851 10 H 3.477166 4.074098 4.108917 3.168224 1.079760 11 H 2.164234 3.404566 4.105036 3.700837 2.113921 12 H 1.093634 2.113920 3.700730 4.106024 3.404573 13 H 2.135348 1.081825 2.620474 3.129803 2.788601 14 H 2.791892 2.788612 3.130273 2.620387 1.081825 15 H 2.879435 2.723921 1.081890 2.124484 3.866564 16 H 3.462143 3.867354 2.124483 1.081891 2.723133 6 7 8 9 10 6 C 0.000000 7 H 3.477165 0.000000 8 H 4.002801 3.018822 0.000000 9 H 3.510511 4.703112 2.524454 0.000000 10 H 2.129174 5.151753 4.703484 3.019606 0.000000 11 H 1.093634 4.291280 4.903260 4.248283 2.483156 12 H 2.164235 2.483151 4.247333 4.904116 4.291296 13 H 2.791897 1.804973 2.416031 3.376514 3.823447 14 H 2.135346 3.823472 3.377637 2.416188 1.804973 15 H 3.460925 2.968737 1.805253 3.099928 4.665093 16 H 2.879708 4.666310 3.099930 1.805256 2.967194 11 12 13 14 15 11 H 0.000000 12 H 2.377657 0.000000 13 H 3.852964 3.098709 0.000000 14 H 3.098708 3.852962 2.205252 0.000000 15 H 4.058068 3.239407 3.042976 3.847810 0.000000 16 H 3.239655 4.060032 3.847648 3.042218 2.515641 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363899 3.0230799 2.0476442 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796768579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779898054002E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001355134 -0.000063722 0.000287843 2 6 0.004729215 -0.000969226 0.001772098 3 6 -0.006176298 0.000002862 -0.002078844 4 6 -0.006176868 -0.000031491 -0.002078269 5 6 0.004727237 0.000991339 0.001772116 6 6 0.001356118 0.000069805 0.000288664 7 1 0.000658932 -0.000066906 0.000236005 8 1 -0.000528467 -0.000004289 -0.000179567 9 1 -0.000528775 0.000001751 -0.000179544 10 1 0.000659008 0.000069976 0.000236011 11 1 0.000060451 -0.000037610 -0.000038028 12 1 0.000060069 0.000037865 -0.000038204 13 1 0.000315090 -0.000147631 0.000122520 14 1 0.000314484 0.000149126 0.000122447 15 1 -0.000412728 -0.000002896 -0.000122733 16 1 -0.000412601 0.000001048 -0.000122515 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176868 RMS 0.001731909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508306 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18005 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263608 -0.730909 -0.269420 2 6 0 0.623645 -1.499170 0.618078 3 6 0 -1.789310 -0.668196 -0.365582 4 6 0 -1.792606 0.660445 -0.364745 5 6 0 0.617020 1.501904 0.617813 6 6 0 1.260238 0.736319 -0.269644 7 1 0 0.612396 -2.577627 0.565560 8 1 0 -2.149926 -1.267593 0.458508 9 1 0 -2.156164 1.257001 0.460111 10 1 0 0.600807 2.580282 0.564977 11 1 0 1.817036 1.191423 -1.093838 12 1 0 1.822733 -1.183704 -1.093310 13 1 0 0.076542 -1.107352 1.464923 14 1 0 0.071978 1.107833 1.464941 15 1 0 -1.431624 -1.260435 -1.197283 16 1 0 -1.437911 1.255497 -1.195718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336948 0.000000 3 C 3.055076 2.735042 0.000000 4 C 3.359375 3.386465 1.328645 0.000000 5 C 2.488114 3.001081 3.386270 2.734917 0.000000 6 C 1.467232 2.488115 3.358811 3.055268 1.336948 7 H 2.128763 1.079793 3.206422 4.139397 4.079868 8 H 3.531307 2.787792 1.080946 2.126676 3.918097 9 H 4.022294 3.917751 2.126673 1.080945 2.788439 10 H 3.478435 4.079862 4.138986 3.206023 1.079793 11 H 2.163634 3.405016 4.122411 3.720623 2.113335 12 H 1.093818 2.113334 3.720509 4.123393 3.405022 13 H 2.135130 1.081660 2.650474 3.156977 2.796055 14 H 2.794452 2.796065 3.157450 2.650393 1.081660 15 H 2.899242 2.752574 1.081856 2.124431 3.888706 16 H 3.478799 3.889481 2.124430 1.081857 2.751791 6 7 8 9 10 6 C 0.000000 7 H 3.478434 0.000000 8 H 4.021827 3.059097 0.000000 9 H 3.532061 4.730795 2.524602 0.000000 10 H 2.128765 5.157922 4.731174 3.059895 0.000000 11 H 1.093818 4.290745 4.918671 4.266776 2.481896 12 H 2.163634 2.481891 4.265818 4.919531 4.290758 13 H 2.794456 1.804911 2.448614 3.403644 3.831892 14 H 2.135128 3.831913 3.404764 2.448786 1.804910 15 H 3.477595 3.003436 1.804897 3.099903 4.689077 16 H 2.899512 4.690277 3.099906 1.804899 3.001911 11 12 13 14 15 11 H 0.000000 12 H 2.375134 0.000000 13 H 3.854989 3.098317 0.000000 14 H 3.098316 3.854988 2.215190 0.000000 15 H 4.071376 3.256922 3.063551 3.867422 0.000000 16 H 3.257171 4.073327 3.867252 3.062789 2.515941 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234712 2.9700771 2.0224058 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559708058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770778578925E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 0.001328137 -0.000045586 0.000269827 2 6 0.004029472 -0.000691743 0.001485533 3 6 -0.005399146 -0.000002912 -0.001768634 4 6 -0.005399567 -0.000022081 -0.001768020 5 6 0.004028358 0.000710585 0.001485526 6 6 0.001328964 0.000051544 0.000270460 7 1 0.000534950 -0.000044605 0.000190252 8 1 -0.000476835 -0.000002777 -0.000157948 9 1 -0.000477057 0.000000488 -0.000157904 10 1 0.000535071 0.000047090 0.000190264 11 1 0.000057559 -0.000027801 -0.000031276 12 1 0.000057260 0.000028039 -0.000031413 13 1 0.000291385 -0.000108421 0.000116460 14 1 0.000290959 0.000109807 0.000116400 15 1 -0.000364802 -0.000001775 -0.000104858 16 1 -0.000364708 0.000000149 -0.000104670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399567 RMS 0.001498438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463786 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44134 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268663 -0.731013 -0.268489 2 6 0 0.637836 -1.501372 0.623371 3 6 0 -1.808666 -0.668150 -0.371814 4 6 0 -1.811964 0.660308 -0.370974 5 6 0 0.631209 1.504172 0.623105 6 6 0 1.265296 0.736446 -0.268712 7 1 0 0.634175 -2.580031 0.573350 8 1 0 -2.170182 -1.267677 0.451749 9 1 0 -2.176428 1.256988 0.453355 10 1 0 0.622589 2.582788 0.572767 11 1 0 1.819714 1.190379 -1.095358 12 1 0 1.825400 -1.182648 -1.094836 13 1 0 0.088987 -1.111455 1.469784 14 1 0 0.084407 1.111995 1.469799 15 1 0 -1.446934 -1.260599 -1.201576 16 1 0 -1.453217 1.255594 -1.200003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336716 0.000000 3 C 3.079704 2.769481 0.000000 4 C 3.381795 3.415128 1.328462 0.000000 5 C 2.489446 3.005551 3.414942 2.769366 0.000000 6 C 1.467463 2.489447 3.381236 3.079899 1.336715 7 H 2.128411 1.079825 3.242853 4.168350 4.084507 8 H 3.554209 2.822947 1.080918 2.126575 3.944654 9 H 4.042507 3.944305 2.126572 1.080916 2.823604 10 H 3.479426 4.084502 4.167953 3.242471 1.079825 11 H 2.163127 3.405347 4.140385 3.740961 2.112849 12 H 1.093974 2.112848 3.740842 4.141362 3.405351 13 H 2.134939 1.081520 2.681247 3.184517 2.802208 14 H 2.796568 2.802216 3.184993 2.681173 1.081520 15 H 2.919859 2.781128 1.081828 2.124389 3.910511 16 H 3.496134 3.911273 2.124389 1.081828 2.780350 6 7 8 9 10 6 C 0.000000 7 H 3.479425 0.000000 8 H 4.042039 3.098625 0.000000 9 H 3.554970 4.757794 2.524674 0.000000 10 H 2.128412 5.162832 4.758182 3.099435 0.000000 11 H 1.093974 4.290231 4.935063 4.286269 2.480838 12 H 2.163128 2.480834 4.285303 4.935924 4.290241 13 H 2.796571 1.804866 2.482870 3.431436 3.838854 14 H 2.134937 3.838870 3.432555 2.483054 1.804865 15 H 3.494941 3.036821 1.804611 3.099872 4.711989 16 H 2.920125 4.713173 3.099874 1.804613 3.035314 11 12 13 14 15 11 H 0.000000 12 H 2.373034 0.000000 13 H 3.856658 3.097979 0.000000 14 H 3.097978 3.856657 2.223455 0.000000 15 H 4.085286 3.275002 3.085038 3.887217 0.000000 16 H 3.275253 4.087225 3.887039 3.084275 2.516201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123644 2.9174702 1.9974297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365596391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762912362224E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287252 -0.000032117 0.000247441 2 6 0.003410148 -0.000466015 0.001236200 3 6 -0.004700330 -0.000006426 -0.001493576 4 6 -0.004700646 -0.000015305 -0.001492958 5 6 0.003409739 0.000481963 0.001236186 6 6 0.001287943 0.000037888 0.000247915 7 1 0.000429218 -0.000027984 0.000152941 8 1 -0.000427030 -0.000001680 -0.000138081 9 1 -0.000427185 -0.000000369 -0.000138023 10 1 0.000429362 0.000029975 0.000152952 11 1 0.000056012 -0.000019501 -0.000024640 12 1 0.000055786 0.000019730 -0.000024743 13 1 0.000264699 -0.000074851 0.000107102 14 1 0.000264427 0.000076113 0.000107056 15 1 -0.000319732 -0.000000902 -0.000087968 16 1 -0.000319663 -0.000000519 -0.000087804 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700646 RMS 0.001291589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400764 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.70262 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274321 -0.731091 -0.267501 2 6 0 0.651766 -1.503045 0.628484 3 6 0 -1.828236 -0.668118 -0.377914 4 6 0 -1.831535 0.660186 -0.377071 5 6 0 0.645138 1.505911 0.628218 6 6 0 1.270957 0.736549 -0.267722 7 1 0 0.654416 -2.581834 0.580646 8 1 0 -2.191217 -1.267733 0.444916 9 1 0 -2.197471 1.256943 0.446524 10 1 0 0.642834 2.584686 0.580063 11 1 0 1.822778 1.189562 -1.096774 12 1 0 1.828454 -1.181819 -1.096256 13 1 0 0.102021 -1.114646 1.474865 14 1 0 0.097429 1.115249 1.474879 15 1 0 -1.462456 -1.260746 -1.205741 16 1 0 -1.468736 1.255673 -1.204160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 3.105160 2.803632 0.000000 4 C 3.404996 3.443471 1.328309 0.000000 5 C 2.490454 3.008963 3.443295 2.803527 0.000000 6 C 1.467643 2.490455 3.404443 3.105358 1.336517 7 H 2.128118 1.079852 3.277912 4.196173 4.088032 8 H 3.578475 2.858605 1.080898 2.126477 3.971348 9 H 4.063921 3.970995 2.126475 1.080897 2.859270 10 H 3.480161 4.088028 4.195789 3.277546 1.079852 11 H 2.162730 3.405571 4.159043 3.761942 2.112466 12 H 1.094099 2.112465 3.761819 4.160015 3.405574 13 H 2.134770 1.081404 2.712576 3.212216 2.806974 14 H 2.798202 2.806980 3.212698 2.712509 1.081404 15 H 2.941221 2.809453 1.081804 2.124357 3.931889 16 H 3.514103 3.932637 2.124357 1.081805 2.808681 6 7 8 9 10 6 C 0.000000 7 H 3.480161 0.000000 8 H 4.063453 3.137342 0.000000 9 H 3.579240 4.784084 2.524684 0.000000 10 H 2.128119 5.166534 4.784480 3.138164 0.000000 11 H 1.094099 4.289782 4.952500 4.306822 2.480005 12 H 2.162731 2.480002 4.305850 4.953363 4.289790 13 H 2.798204 1.804830 2.518565 3.459708 3.844244 14 H 2.134769 3.844257 3.460828 2.518761 1.804829 15 H 3.512921 3.068811 1.804386 3.099837 4.733783 16 H 2.941483 4.734951 3.099839 1.804388 3.067321 11 12 13 14 15 11 H 0.000000 12 H 2.371387 0.000000 13 H 3.857940 3.097700 0.000000 14 H 3.097700 3.857940 2.229899 0.000000 15 H 4.099835 3.293676 3.107182 3.906958 0.000000 16 H 3.293928 4.101764 3.906771 3.106419 2.516427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030763 2.8653444 1.9727326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219669345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756150917799E-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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001232589 -0.000022075 0.000223177 2 6 0.002868193 -0.000290159 0.001020573 3 6 -0.004076083 -0.000008456 -0.001251878 4 6 -0.004076316 -0.000010367 -0.001251271 5 6 0.002868318 0.000303577 0.001020559 6 6 0.001233158 0.000027598 0.000223517 7 1 0.000341503 -0.000015957 0.000122959 8 1 -0.000380064 -0.000000872 -0.000120206 9 1 -0.000380170 -0.000000951 -0.000120142 10 1 0.000341655 0.000017541 0.000122969 11 1 0.000055653 -0.000012801 -0.000018158 12 1 0.000055488 0.000013028 -0.000018233 13 1 0.000236039 -0.000047681 0.000095305 14 1 0.000235893 0.000048807 0.000095275 15 1 -0.000277952 -0.000000190 -0.000072295 16 1 -0.000277903 -0.000001042 -0.000072152 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076316 RMS 0.001109677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334906 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96391 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280597 -0.731146 -0.266461 2 6 0 0.665402 -1.504210 0.633393 3 6 0 -1.848006 -0.668099 -0.383858 4 6 0 -1.851305 0.660076 -0.383012 5 6 0 0.658775 1.507139 0.633127 6 6 0 1.277236 0.736632 -0.266680 7 1 0 0.673160 -2.583082 0.587499 8 1 0 -2.213013 -1.267767 0.438021 9 1 0 -2.219274 1.256873 0.439634 10 1 0 0.661584 2.586022 0.586917 11 1 0 1.826351 1.188972 -1.098017 12 1 0 1.832019 -1.181215 -1.097503 13 1 0 0.115446 -1.116915 1.480024 14 1 0 0.110848 1.117582 1.480037 15 1 0 -1.478102 -1.260880 -1.209717 16 1 0 -1.484378 1.255737 -1.208127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 3.131439 2.837446 0.000000 4 C 3.428978 3.471459 1.328179 0.000000 5 C 2.491153 3.011357 3.471292 2.837351 0.000000 6 C 1.467783 2.491154 3.428430 3.131639 1.336348 7 H 2.127885 1.079875 3.311641 4.222900 4.090501 8 H 3.604104 2.894711 1.080887 2.126383 3.998167 9 H 4.086549 3.997808 2.126381 1.080886 2.895382 10 H 3.480666 4.090498 4.222529 3.311291 1.079876 11 H 2.162449 3.405703 4.178472 3.783665 2.112185 12 H 1.094194 2.112184 3.783538 4.179440 3.405705 13 H 2.134620 1.081311 2.744200 3.239863 2.810356 14 H 2.799350 2.810361 3.240350 2.744141 1.081311 15 H 2.963236 2.837405 1.081786 2.124333 3.952752 16 H 3.532638 3.953487 2.124333 1.081786 2.836640 6 7 8 9 10 6 C 0.000000 7 H 3.480666 0.000000 8 H 4.086081 3.175278 0.000000 9 H 3.604872 4.809707 2.524648 0.000000 10 H 2.127885 5.169117 4.810111 3.176110 0.000000 11 H 1.094194 4.289430 4.971060 4.328517 2.479402 12 H 2.162450 2.479399 4.327541 4.971924 4.289436 13 H 2.799352 1.804797 2.555435 3.488294 3.848071 14 H 2.134620 3.848081 3.489415 2.555642 1.804796 15 H 3.531467 3.099376 1.804212 3.099802 4.754451 16 H 2.963495 4.755605 3.099804 1.804214 3.097902 11 12 13 14 15 11 H 0.000000 12 H 2.370193 0.000000 13 H 3.858835 3.097484 0.000000 14 H 3.097484 3.858835 2.234501 0.000000 15 H 4.115053 3.312980 3.129669 3.926400 0.000000 16 H 3.313233 4.116973 3.926203 3.128907 2.516626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955610 2.8138012 1.9483214 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125761998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750355984399E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001165718 -0.000014587 0.000199475 2 6 0.002399174 -0.000160735 0.000834871 3 6 -0.003522098 -0.000009574 -0.001041395 4 6 -0.003522278 -0.000006673 -0.001040820 5 6 0.002399669 0.000171964 0.000834865 6 6 0.001166176 0.000019806 0.000199706 7 1 0.000270457 -0.000007598 0.000098902 8 1 -0.000336655 -0.000000239 -0.000104473 9 1 -0.000336725 -0.000001374 -0.000104407 10 1 0.000270608 0.000008853 0.000098908 11 1 0.000056115 -0.000007693 -0.000012018 12 1 0.000056003 0.000007921 -0.000012067 13 1 0.000206558 -0.000027105 0.000082079 14 1 0.000206510 0.000028094 0.000082063 15 1 -0.000239633 0.000000432 -0.000057906 16 1 -0.000239598 -0.000001490 -0.000057782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522278 RMS 0.000950720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279817 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22519 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287487 -0.731185 -0.265365 2 6 0 0.678717 -1.504914 0.638067 3 6 0 -1.867957 -0.668090 -0.389620 4 6 0 -1.871257 0.659975 -0.388771 5 6 0 0.672094 1.507905 0.637802 6 6 0 1.284129 0.736701 -0.265583 7 1 0 0.690511 -2.583841 0.593947 8 1 0 -2.235572 -1.267786 0.431070 9 1 0 -2.241837 1.256784 0.432688 10 1 0 0.678945 2.586863 0.593365 11 1 0 1.830564 1.188595 -1.099012 12 1 0 1.836226 -1.180821 -1.098502 13 1 0 0.129039 -1.118321 1.485108 14 1 0 0.124441 1.119054 1.485119 15 1 0 -1.493765 -1.261001 -1.213432 16 1 0 -1.500039 1.255790 -1.211834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158520 2.870882 0.000000 4 C 3.453726 3.499072 1.328069 0.000000 5 C 2.491574 3.012826 3.498915 2.870797 0.000000 6 C 1.467890 2.491575 3.453183 3.158722 1.336206 7 H 2.127706 1.079894 3.344139 4.248615 4.092023 8 H 3.631103 2.931238 1.080883 2.126294 4.025136 9 H 4.110405 4.024772 2.126291 1.080882 2.931916 10 H 3.480974 4.092021 4.248256 3.343803 1.079894 11 H 2.162280 3.405758 4.198759 3.806227 2.111998 12 H 1.094259 2.111997 3.806097 4.199723 3.405760 13 H 2.134486 1.081239 2.775844 3.267253 2.812455 14 H 2.800045 2.812459 3.267748 2.775794 1.081239 15 H 2.985784 2.864825 1.081772 2.124315 3.973016 16 H 3.551644 3.973738 2.124314 1.081772 2.864067 6 7 8 9 10 6 C 0.000000 7 H 3.480974 0.000000 8 H 4.109938 3.212553 0.000000 9 H 3.631874 4.834778 2.524578 0.000000 10 H 2.127707 5.170717 4.835190 3.213393 0.000000 11 H 1.094259 4.289185 4.990834 4.351461 2.479016 12 H 2.162280 2.479014 4.350482 4.991699 4.289190 13 H 2.800047 1.804763 2.593207 3.517068 3.850453 14 H 2.134486 3.850462 3.518193 2.593426 1.804761 15 H 3.550483 3.128512 1.804082 3.099768 4.774017 16 H 2.986040 4.775157 3.099770 1.804083 3.127054 11 12 13 14 15 11 H 0.000000 12 H 2.369422 0.000000 13 H 3.859369 3.097326 0.000000 14 H 3.097326 3.859369 2.237380 0.000000 15 H 4.130953 3.332938 3.152138 3.945305 0.000000 16 H 3.333191 4.132866 3.945098 3.151379 2.516799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897127 2.7629485 1.9241880 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7085619340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745401501236E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089387 -0.000009023 0.000178215 2 6 0.001997316 -0.000072482 0.000675393 3 6 -0.003033542 -0.000010195 -0.000859666 4 6 -0.003033685 -0.000003783 -0.000859131 5 6 0.001998034 0.000081834 0.000675394 6 6 0.001089744 0.000013897 0.000178355 7 1 0.000213980 -0.000002153 0.000079354 8 1 -0.000297238 0.000000318 -0.000090964 9 1 -0.000297282 -0.000001741 -0.000090897 10 1 0.000214120 0.000003148 0.000079356 11 1 0.000056950 -0.000004060 -0.000006449 12 1 0.000056881 0.000004293 -0.000006477 13 1 0.000177418 -0.000012759 0.000068442 14 1 0.000177438 0.000013609 0.000068439 15 1 -0.000204772 0.000001028 -0.000044736 16 1 -0.000204747 -0.000001931 -0.000044629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033685 RMS 0.000812549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248082 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.48647 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294983 -0.731209 -0.264202 2 6 0 0.691692 -1.505232 0.642469 3 6 0 -1.888072 -0.668089 -0.395173 4 6 0 -1.891373 0.659881 -0.394321 5 6 0 0.685074 1.508285 0.642204 6 6 0 1.291627 0.736759 -0.264420 7 1 0 0.706620 -2.584201 0.599989 8 1 0 -2.258928 -1.267796 0.424051 9 1 0 -2.265198 1.256682 0.425675 10 1 0 0.695063 2.587297 0.599408 11 1 0 1.835548 1.188400 -1.099683 12 1 0 1.841205 -1.180605 -1.099174 13 1 0 0.142572 -1.118994 1.489962 14 1 0 0.137977 1.119791 1.489974 15 1 0 -1.509314 -1.261110 -1.216805 16 1 0 -1.515587 1.255831 -1.215198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 3.186374 2.903910 0.000000 4 C 3.479214 3.526311 1.327974 0.000000 5 C 2.491765 3.013524 3.526164 2.903834 0.000000 6 C 1.467972 2.491766 3.478675 3.186577 1.336085 7 H 2.127575 1.079907 3.375538 4.273439 4.092760 8 H 3.659495 2.968205 1.080884 2.126210 4.052328 9 H 4.135520 4.051958 2.126207 1.080883 2.968888 10 H 3.481122 4.092758 4.273092 3.375215 1.079907 11 H 2.162207 3.405753 4.219980 3.829726 2.111891 12 H 1.094301 2.111891 3.829595 4.220942 3.405754 13 H 2.134367 1.081184 2.807235 3.294214 2.813467 14 H 2.800357 2.813470 3.294718 2.807195 1.081184 15 H 3.008709 2.891526 1.081763 2.124301 3.992593 16 H 3.570998 3.993304 2.124301 1.081763 2.890775 6 7 8 9 10 6 C 0.000000 7 H 3.481122 0.000000 8 H 4.135055 3.249362 0.000000 9 H 3.660267 4.859472 2.524486 0.000000 10 H 2.127576 5.171511 4.859892 3.250210 0.000000 11 H 1.094300 4.289042 5.011925 4.375785 2.478816 12 H 2.162207 2.478814 4.374804 5.012791 4.289046 13 H 2.800358 1.804725 2.631637 3.545969 3.851614 14 H 2.134366 3.851620 3.547100 2.631867 1.804724 15 H 3.569845 3.156212 1.803989 3.099738 4.792509 16 H 3.008964 4.793636 3.099740 1.803990 3.154769 11 12 13 14 15 11 H 0.000000 12 H 2.369012 0.000000 13 H 3.859598 3.097221 0.000000 14 H 3.097221 3.859598 2.238789 0.000000 15 H 4.147519 3.353550 3.174195 3.963447 0.000000 16 H 3.353803 4.149426 3.963228 3.173442 2.516949 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853702 2.7128918 1.9003093 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098711579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741174441984E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007029 -0.000004877 0.000160347 2 6 0.001655825 -0.000018435 0.000538826 3 6 -0.002605174 -0.000010642 -0.000703973 4 6 -0.002605295 -0.000001349 -0.000703483 5 6 0.001656646 0.000026189 0.000538840 6 6 0.001007287 0.000009381 0.000160407 7 1 0.000169629 0.000001006 0.000063141 8 1 -0.000261963 0.000000898 -0.000079713 9 1 -0.000261989 -0.000002148 -0.000079650 10 1 0.000169755 -0.000000216 0.000063139 11 1 0.000057741 -0.000001693 -0.000001628 12 1 0.000057708 0.000001931 -0.000001637 13 1 0.000149610 -0.000003790 0.000055251 14 1 0.000149676 0.000004509 0.000055260 15 1 -0.000173251 0.000001675 -0.000032609 16 1 -0.000173233 -0.000002439 -0.000032517 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605295 RMS 0.000692950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261689 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74776 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303069 -0.731223 -0.262953 2 6 0 0.704310 -1.505262 0.646554 3 6 0 -1.908332 -0.668095 -0.400491 4 6 0 -1.911634 0.659794 -0.399634 5 6 0 0.697700 1.508373 0.646289 6 6 0 1.299715 0.736809 -0.263171 7 1 0 0.721649 -2.584263 0.605595 8 1 0 -2.283158 -1.267801 0.416935 9 1 0 -2.289430 1.256571 0.418564 10 1 0 0.710102 2.587430 0.605012 11 1 0 1.841426 1.188345 -1.099954 12 1 0 1.847082 -1.180526 -1.099444 13 1 0 0.155819 -1.119109 1.494442 14 1 0 0.151232 1.119970 1.494455 15 1 0 -1.524585 -1.261207 -1.219732 16 1 0 -1.530856 1.255862 -1.218116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.214965 2.936503 0.000000 4 C 3.505414 3.553187 1.327894 0.000000 5 C 2.491783 3.013642 3.553050 2.936437 0.000000 6 C 1.468035 2.491784 3.504880 3.215169 1.335983 7 H 2.127482 1.079917 3.405981 4.297507 4.092908 8 H 3.689334 3.005674 1.080891 2.126132 4.079860 9 H 4.161952 4.079483 2.126130 1.080890 3.006361 10 H 3.481153 4.092907 4.297171 3.405671 1.079917 11 H 2.162207 3.405707 4.242205 3.854253 2.111845 12 H 1.094323 2.111845 3.854123 4.243166 3.405708 13 H 2.134262 1.081143 2.838116 3.320599 2.813656 14 H 2.800379 2.813659 3.321114 2.838089 1.081143 15 H 3.031821 2.917286 1.081758 2.124291 4.011379 16 H 3.590539 4.012077 2.124291 1.081758 2.916543 6 7 8 9 10 6 C 0.000000 7 H 3.481154 0.000000 8 H 4.161488 3.285959 0.000000 9 H 3.690106 4.884013 2.524380 0.000000 10 H 2.127483 5.171706 4.884443 3.286814 0.000000 11 H 1.094322 4.288982 5.034460 4.401650 2.478758 12 H 2.162207 2.478757 4.400671 5.035328 4.288985 13 H 2.800380 1.804685 2.670531 3.574998 3.851850 14 H 2.134262 3.851855 3.576136 2.670774 1.804684 15 H 3.589394 3.182430 1.803927 3.099712 4.809941 16 H 3.032073 4.811056 3.099714 1.803929 3.181000 11 12 13 14 15 11 H 0.000000 12 H 2.368878 0.000000 13 H 3.859598 3.097158 0.000000 14 H 3.097158 3.859599 2.239084 0.000000 15 H 4.164694 3.374776 3.195416 3.980600 0.000000 16 H 3.375026 4.166598 3.980368 3.194671 2.517078 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823368 2.6637289 1.8766514 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162835987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737574594382E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.44D-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=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922208 -0.000001788 0.000145851 2 6 0.001367385 0.000009511 0.000422403 3 6 -0.002231480 -0.000011177 -0.000571466 4 6 -0.002231587 0.000000920 -0.000571023 5 6 0.001368218 -0.000003107 0.000422427 6 6 0.000922377 0.000005911 0.000145844 7 1 0.000134976 0.000002462 0.000049461 8 1 -0.000230768 0.000001611 -0.000070762 9 1 -0.000230779 -0.000002708 -0.000070705 10 1 0.000135084 -0.000001831 0.000049454 11 1 0.000058187 -0.000000322 0.000002359 12 1 0.000058185 0.000000563 0.000002366 13 1 0.000123877 0.000000979 0.000043104 14 1 0.000123970 -0.000000382 0.000043124 15 1 -0.000144933 0.000002462 -0.000021259 16 1 -0.000144919 -0.000003104 -0.000021179 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231587 RMS 0.000589789 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394148 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.00904 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311731 -0.731228 -0.261593 2 6 0 0.716556 -1.505105 0.650272 3 6 0 -1.928719 -0.668107 -0.405543 4 6 0 -1.932021 0.659712 -0.404682 5 6 0 0.709953 1.508274 0.650008 6 6 0 1.308378 0.736853 -0.261812 7 1 0 0.735755 -2.584133 0.610701 8 1 0 -2.308383 -1.267805 0.409667 9 1 0 -2.314659 1.256456 0.411303 10 1 0 0.724218 2.587367 0.610118 11 1 0 1.848316 1.188383 -1.099755 12 1 0 1.853974 -1.180535 -1.099243 13 1 0 0.168568 -1.118865 1.498409 14 1 0 0.163993 1.119788 1.498425 15 1 0 -1.539367 -1.261293 -1.222083 16 1 0 -1.545638 1.255884 -1.220458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244260 2.968635 0.000000 4 C 3.532296 3.579710 1.327824 0.000000 5 C 2.491690 3.013386 3.579583 2.968578 0.000000 6 C 1.468084 2.491691 3.531766 3.244465 1.335896 7 H 2.127418 1.079925 3.435597 4.320945 4.092677 8 H 3.720717 3.043757 1.080902 2.126061 4.107887 9 H 4.189795 4.107504 2.126059 1.080901 3.044449 10 H 3.481109 4.092676 4.320620 3.435299 1.079925 11 H 2.162254 3.405635 4.265499 3.879893 2.111841 12 H 1.094332 2.111841 3.879765 4.266460 3.405636 13 H 2.134172 1.081114 2.868245 3.346277 2.813315 14 H 2.800219 2.813317 3.346806 2.868233 1.081113 15 H 3.054877 2.941827 1.081759 2.124284 4.029227 16 H 3.610068 4.029915 2.124284 1.081759 2.941094 6 7 8 9 10 6 C 0.000000 7 H 3.481110 0.000000 8 H 4.189332 3.322636 0.000000 9 H 3.721487 4.908656 2.524269 0.000000 10 H 2.127418 5.171513 4.909094 3.323496 0.000000 11 H 1.094332 4.288978 5.058593 4.429254 2.478794 12 H 2.162254 2.478793 4.428278 5.059464 4.288980 13 H 2.800220 1.804643 2.709766 3.604215 3.851489 14 H 2.134172 3.851493 3.605363 2.710023 1.804641 15 H 3.608928 3.207052 1.803894 3.099691 4.826279 16 H 3.055127 4.827383 3.099693 1.803895 3.205636 11 12 13 14 15 11 H 0.000000 12 H 2.368924 0.000000 13 H 3.859456 3.097126 0.000000 14 H 3.097127 3.859457 2.238658 0.000000 15 H 4.182377 3.396525 3.215339 3.996517 0.000000 16 H 3.396770 4.184279 3.996270 3.214605 2.517186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804128 2.6155486 1.8531802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8275472024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734513584614E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838168 0.000000496 0.000133993 2 6 0.001124723 0.000019700 0.000323859 3 6 -0.001906956 -0.000012069 -0.000459302 4 6 -0.001907056 0.000003315 -0.000458903 5 6 0.001125512 -0.000014432 0.000323897 6 6 0.000838250 0.000003250 0.000133927 7 1 0.000107849 0.000002766 0.000037867 8 1 -0.000203390 0.000002604 -0.000064213 9 1 -0.000203389 -0.000003564 -0.000064161 10 1 0.000107937 -0.000002261 0.000037857 11 1 0.000058125 0.000000344 0.000005533 12 1 0.000058149 -0.000000102 0.000005556 13 1 0.000100674 0.000002844 0.000032303 14 1 0.000100784 -0.000002357 0.000032333 15 1 -0.000119697 0.000003521 -0.000010307 16 1 -0.000119682 -0.000004054 -0.000010239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907056 RMS 0.000501115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829110 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27033 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320959 -0.731226 -0.260100 2 6 0 0.728406 -1.504855 0.653573 3 6 0 -1.949209 -0.668124 -0.410295 4 6 0 -1.952512 0.659635 -0.409431 5 6 0 0.721812 1.508080 0.653309 6 6 0 1.317606 0.736892 -0.260320 7 1 0 0.749062 -2.583907 0.615237 8 1 0 -2.334783 -1.267812 0.402164 9 1 0 -2.341061 1.256337 0.403807 10 1 0 0.737535 2.587204 0.614652 11 1 0 1.856332 1.188470 -1.099021 12 1 0 1.861994 -1.180589 -1.098504 13 1 0 0.180616 -1.118447 1.501734 14 1 0 0.176056 1.119428 1.501755 15 1 0 -1.553397 -1.261367 -1.223692 16 1 0 -1.559666 1.255898 -1.222058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335822 0.000000 3 C 3.274223 3.000259 0.000000 4 C 3.559832 3.605872 1.327764 0.000000 5 C 2.491542 3.012942 3.605755 3.000213 0.000000 6 C 1.468121 2.491543 3.559304 3.274427 1.335821 7 H 2.127372 1.079931 3.464478 4.343848 4.092255 8 H 3.753793 3.082616 1.080917 2.125999 4.136595 9 H 4.219190 4.136205 2.125997 1.080916 3.083312 10 H 3.481027 4.092254 4.343532 3.464191 1.079931 11 H 2.162323 3.405554 4.289922 3.906723 2.111858 12 H 1.094334 2.111858 3.906600 4.290886 3.405554 13 H 2.134099 1.081093 2.897378 3.371107 2.812714 14 H 2.799975 2.812715 3.371651 2.897385 1.081093 15 H 3.077577 2.964799 1.081767 2.124279 4.045929 16 H 3.629328 4.046606 2.124279 1.081767 2.964075 6 7 8 9 10 6 C 0.000000 7 H 3.481027 0.000000 8 H 4.218728 3.359703 0.000000 9 H 3.754562 4.933664 2.524158 0.000000 10 H 2.127372 5.171124 4.934110 3.360568 0.000000 11 H 1.094334 4.289004 5.084517 4.458834 2.478878 12 H 2.162323 2.478877 4.457864 5.085393 4.289006 13 H 2.799975 1.804600 2.749290 3.633717 3.850833 14 H 2.134099 3.850837 3.634877 2.749566 1.804599 15 H 3.628193 3.229875 1.803888 3.099678 4.841423 16 H 3.077825 4.842518 3.099679 1.803889 3.228470 11 12 13 14 15 11 H 0.000000 12 H 2.369065 0.000000 13 H 3.859250 3.097116 0.000000 14 H 3.097116 3.859250 2.237879 0.000000 15 H 4.200416 3.418639 3.233446 4.010892 0.000000 16 H 3.418878 4.202320 4.010628 3.232726 2.517273 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794334 2.5684355 1.8298744 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5435617122 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731913546376E-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=1.38D-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=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757525 0.000002120 0.000123790 2 6 0.000921078 0.000019675 0.000241217 3 6 -0.001626318 -0.000013654 -0.000364762 4 6 -0.001626422 0.000006199 -0.000364407 5 6 0.000921794 -0.000015362 0.000241269 6 6 0.000757526 0.000001264 0.000123671 7 1 0.000086454 0.000002423 0.000028148 8 1 -0.000179400 0.000004088 -0.000060297 9 1 -0.000179387 -0.000004927 -0.000060252 10 1 0.000086523 -0.000002017 0.000028134 11 1 0.000057501 0.000000570 0.000008007 12 1 0.000057549 -0.000000329 0.000008045 13 1 0.000080211 0.000003003 0.000022897 14 1 0.000080328 -0.000002613 0.000022939 15 1 -0.000097491 0.000005047 0.000000771 16 1 -0.000097471 -0.000005488 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626422 RMS 0.000425187 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978725 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.53160 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.330747 -0.731218 -0.258457 2 6 0 0.739824 -1.504584 0.656400 3 6 0 -1.969770 -0.668145 -0.414707 4 6 0 -1.973072 0.659562 -0.413839 5 6 0 0.733240 1.507862 0.656137 6 6 0 1.327393 0.736928 -0.258679 7 1 0 0.761654 -2.583657 0.619135 8 1 0 -2.362593 -1.267825 0.394305 9 1 0 -2.368873 1.256219 0.395956 10 1 0 0.750136 2.587013 0.618547 11 1 0 1.865581 1.188573 -1.097689 12 1 0 1.871253 -1.180653 -1.097164 13 1 0 0.191763 -1.117993 1.504285 14 1 0 0.187222 1.119029 1.504315 15 1 0 -1.566332 -1.261427 -1.224342 16 1 0 -1.572602 1.255902 -1.222699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 3.304815 3.031303 0.000000 4 C 3.587985 3.631631 1.327712 0.000000 5 C 2.491381 3.012454 3.631525 3.031268 0.000000 6 C 1.468150 2.491382 3.587459 3.305017 1.335757 7 H 2.127337 1.079937 3.492663 4.366261 4.091785 8 H 3.788773 3.122457 1.080938 2.125945 4.166194 9 H 4.250335 4.165797 2.125943 1.080937 3.123159 10 H 3.480934 4.091785 4.365954 3.492385 1.079937 11 H 2.162396 3.405474 4.315528 3.934814 2.111883 12 H 1.094334 2.111883 3.934700 4.316499 3.405474 13 H 2.134043 1.081079 2.925255 3.394910 2.812058 14 H 2.799720 2.812059 3.395475 2.925285 1.081079 15 H 3.099535 2.985745 1.081782 2.124277 4.061182 16 H 3.647991 4.061848 2.124276 1.081782 2.985032 6 7 8 9 10 6 C 0.000000 7 H 3.480934 0.000000 8 H 4.249873 3.397482 0.000000 9 H 3.789538 4.959300 2.524052 0.000000 10 H 2.127338 5.170683 4.959752 3.398350 0.000000 11 H 1.094334 4.289040 5.112474 4.490674 2.478975 12 H 2.162396 2.478975 4.489714 5.113357 4.289041 13 H 2.799720 1.804560 2.789129 3.663623 3.850114 14 H 2.134043 3.850117 3.664799 2.789427 1.804559 15 H 3.646858 3.250573 1.803909 3.099673 4.855178 16 H 3.099781 4.856266 3.099675 1.803910 3.249178 11 12 13 14 15 11 H 0.000000 12 H 2.369232 0.000000 13 H 3.859039 3.097120 0.000000 14 H 3.097120 3.859040 2.237027 0.000000 15 H 4.218598 3.440885 3.249135 4.023318 0.000000 16 H 3.441113 4.220509 4.023034 3.248433 2.517337 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793015 2.5224790 1.8067371 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2645619867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705754385E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682120 0.000003115 0.000114450 2 6 0.000750513 0.000015306 0.000172554 3 6 -0.001384670 -0.000016417 -0.000285339 4 6 -0.001384782 0.000010079 -0.000285021 5 6 0.000751159 -0.000011792 0.000172628 6 6 0.000682033 -0.000000071 0.000114277 7 1 0.000069402 0.000001838 0.000020174 8 1 -0.000158191 0.000006392 -0.000059487 9 1 -0.000158165 -0.000007118 -0.000059448 10 1 0.000069449 -0.000001511 0.000020155 11 1 0.000056336 0.000000554 0.000009964 12 1 0.000056405 -0.000000316 0.000010019 13 1 0.000062523 0.000002381 0.000014753 14 1 0.000062648 -0.000002075 0.000014808 15 1 -0.000078405 0.000007351 0.000012733 16 1 -0.000078375 -0.000007716 0.000012780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384782 RMS 0.000360476 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006562963 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.79287 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341093 -0.731206 -0.256657 2 6 0 0.750758 -1.504335 0.658699 3 6 0 -1.990350 -0.668170 -0.418729 4 6 0 -1.993654 0.659493 -0.417856 5 6 0 0.744183 1.507665 0.658438 6 6 0 1.337737 0.736962 -0.256882 7 1 0 0.773566 -2.583426 0.622345 8 1 0 -2.392113 -1.267846 0.385920 9 1 0 -2.398395 1.256101 0.387579 10 1 0 0.762056 2.586838 0.621753 11 1 0 1.876170 1.188672 -1.095701 12 1 0 1.881858 -1.180706 -1.095163 13 1 0 0.201803 -1.117590 1.505925 14 1 0 0.197287 1.118676 1.505967 15 1 0 -1.577743 -1.261471 -1.223750 16 1 0 -1.584013 1.255897 -1.222098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 3.335978 3.061650 0.000000 4 C 3.616706 3.656900 1.327667 0.000000 5 C 2.491234 3.012008 3.656805 3.061627 0.000000 6 C 1.468172 2.491234 3.616180 3.336177 1.335702 7 H 2.127310 1.079944 3.520125 4.388171 4.091356 8 H 3.825926 3.163538 1.080964 2.125902 4.196914 9 H 4.283480 4.196508 2.125900 1.080964 3.164246 10 H 3.480848 4.091356 4.387872 3.519855 1.079944 11 H 2.162460 3.405402 4.342365 3.964221 2.111908 12 H 1.094335 2.111908 3.964121 4.343348 3.405402 13 H 2.134003 1.081071 2.951577 3.417453 2.811472 14 H 2.799500 2.811473 3.418045 2.951637 1.081071 15 H 3.120264 3.004083 1.081808 2.124276 4.074566 16 H 3.665637 4.075222 2.124276 1.081808 3.003381 6 7 8 9 10 6 C 0.000000 7 H 3.480849 0.000000 8 H 4.283017 3.436303 0.000000 9 H 3.826685 4.985822 2.523955 0.000000 10 H 2.127311 5.170277 4.986279 3.437171 0.000000 11 H 1.094335 4.289072 5.142755 4.525106 2.479067 12 H 2.162460 2.479066 4.524160 5.143649 4.289073 13 H 2.799500 1.804523 2.829380 3.694068 3.849471 14 H 2.134003 3.849473 3.695265 2.829707 1.804522 15 H 3.664504 3.268683 1.803961 3.099680 4.867239 16 H 3.120506 4.868321 3.099682 1.803962 3.267296 11 12 13 14 15 11 H 0.000000 12 H 2.369385 0.000000 13 H 3.858861 3.097132 0.000000 14 H 3.097132 3.858862 2.236270 0.000000 15 H 4.236639 3.462932 3.261689 4.033260 0.000000 16 H 3.463144 4.238562 4.032950 3.261011 2.517377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800045 2.4777858 1.7838039 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9912622368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727829352689E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613042 0.000003430 0.000105630 2 6 0.000608032 0.000010410 0.000115853 3 6 -0.001177586 -0.000021114 -0.000218768 4 6 -0.001177716 0.000015734 -0.000218481 5 6 0.000608619 -0.000007557 0.000115950 6 6 0.000612868 -0.000000702 0.000105401 7 1 0.000055668 0.000001282 0.000013784 8 1 -0.000138923 0.000010023 -0.000062619 9 1 -0.000138876 -0.000010643 -0.000062590 10 1 0.000055699 -0.000001016 0.000013761 11 1 0.000054670 0.000000409 0.000011641 12 1 0.000054760 -0.000000175 0.000011718 13 1 0.000047546 0.000001550 0.000007617 14 1 0.000047676 -0.000001320 0.000007693 15 1 -0.000062763 0.000010925 0.000026686 16 1 -0.000062717 -0.000011235 0.000026723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177716 RMS 0.000305660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011454121 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05411 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351991 -0.731191 -0.254703 2 6 0 0.761133 -1.504127 0.660410 3 6 0 -2.010876 -0.668198 -0.422299 4 6 0 -2.014180 0.659427 -0.421421 5 6 0 0.754570 1.507506 0.660151 6 6 0 1.348631 0.736995 -0.254933 7 1 0 0.784787 -2.583233 0.624829 8 1 0 -2.423700 -1.267878 0.376777 9 1 0 -2.429983 1.255985 0.378446 10 1 0 0.773280 2.586697 0.624231 11 1 0 1.888198 1.188758 -1.092999 12 1 0 1.893909 -1.180741 -1.092441 13 1 0 0.210523 -1.117270 1.506508 14 1 0 0.206038 1.118399 1.506567 15 1 0 -1.587092 -1.261496 -1.221550 16 1 0 -1.593362 1.255883 -1.219888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 3.367630 3.091128 0.000000 4 C 3.645918 3.681533 1.327629 0.000000 5 C 2.491110 3.011640 3.681450 3.091118 0.000000 6 C 1.468189 2.491111 3.645390 3.367823 1.335655 7 H 2.127289 1.079951 3.546768 4.409500 4.091003 8 H 3.865571 3.206154 1.081001 2.125871 4.229001 9 H 4.318920 4.228587 2.125870 1.081000 3.206867 10 H 3.480777 4.091002 4.409206 3.546505 1.079951 11 H 2.162512 3.405340 4.370458 3.994967 2.111930 12 H 1.094338 2.111930 3.994889 4.371458 3.405340 13 H 2.133980 1.081070 2.976000 3.438439 2.811005 14 H 2.799332 2.811006 3.439064 2.976099 1.081069 15 H 3.139144 3.019074 1.081849 2.124278 4.085529 16 H 3.681732 4.086175 2.124277 1.081849 3.018385 6 7 8 9 10 6 C 0.000000 7 H 3.480777 0.000000 8 H 4.318454 3.476503 0.000000 9 H 3.866322 5.013486 2.523871 0.000000 10 H 2.127289 5.169943 5.013947 3.477370 0.000000 11 H 1.094338 4.289098 5.175689 4.562495 2.479144 12 H 2.162512 2.479143 4.561572 5.176600 4.289098 13 H 2.799332 1.804490 2.870210 3.725203 3.848958 14 H 2.133980 3.848960 3.726427 2.870575 1.804489 15 H 3.680596 3.283582 1.804052 3.099704 4.877177 16 H 3.139380 4.878256 3.099705 1.804053 3.282200 11 12 13 14 15 11 H 0.000000 12 H 2.369505 0.000000 13 H 3.858729 3.097152 0.000000 14 H 3.097152 3.858730 2.235673 0.000000 15 H 4.254164 3.484330 3.270248 4.040030 0.000000 16 H 3.484518 4.256106 4.039690 3.269603 2.517388 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816114 2.4344979 1.7611474 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7249565394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000363 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726230149206E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550775 0.000002940 0.000097466 2 6 0.000489555 0.000006949 0.000069002 3 6 -0.001001154 -0.000028898 -0.000163046 4 6 -0.001001318 0.000024331 -0.000162786 5 6 0.000490107 -0.000004643 0.000069135 6 6 0.000550502 -0.000000503 0.000097169 7 1 0.000044531 0.000000887 0.000008757 8 1 -0.000120394 0.000015771 -0.000071064 9 1 -0.000120319 -0.000016281 -0.000071047 10 1 0.000044544 -0.000000672 0.000008727 11 1 0.000052533 0.000000170 0.000013310 12 1 0.000052645 0.000000062 0.000013417 13 1 0.000035168 0.000000764 0.000001171 14 1 0.000035305 -0.000000597 0.000001277 15 1 -0.000051276 0.000016533 0.000044243 16 1 -0.000051203 -0.000016814 0.000044269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001318 RMS 0.000259651 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020483294 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.31534 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363421 -0.731172 -0.252605 2 6 0 0.770854 -1.503960 0.661469 3 6 0 -2.031234 -0.668228 -0.425344 4 6 0 -2.034539 0.659364 -0.424462 5 6 0 0.764303 1.507384 0.661214 6 6 0 1.360053 0.737026 -0.252843 7 1 0 0.795262 -2.583079 0.626555 8 1 0 -2.457742 -1.267923 0.366570 9 1 0 -2.464027 1.255872 0.368247 10 1 0 0.783756 2.586593 0.625950 11 1 0 1.901737 1.188830 -1.089527 12 1 0 1.907483 -1.180755 -1.088942 13 1 0 0.217701 -1.117031 1.505880 14 1 0 0.213258 1.118197 1.505965 15 1 0 -1.593738 -1.261500 -1.217277 16 1 0 -1.600009 1.255858 -1.215606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399630 3.119505 0.000000 4 C 3.675493 3.705327 1.327596 0.000000 5 C 2.491012 3.011351 3.705256 3.119510 0.000000 6 C 1.468202 2.491012 3.674959 3.399815 1.335616 7 H 2.127273 1.079960 3.572426 4.430106 4.090727 8 H 3.908038 3.250617 1.081051 2.125856 4.262712 9 H 4.356966 4.262289 2.125854 1.081050 3.251338 10 H 3.480722 4.090727 4.429813 3.572165 1.079960 11 H 2.162551 3.405291 4.399780 4.027023 2.111949 12 H 1.094344 2.111949 4.026977 4.400808 3.405290 13 H 2.133971 1.081075 2.998126 3.457511 2.810656 14 H 2.799215 2.810657 3.458181 2.998277 1.081074 15 H 3.155413 3.029814 1.081911 2.124283 4.093385 16 H 3.695615 4.094020 2.124283 1.081911 3.029140 6 7 8 9 10 6 C 0.000000 7 H 3.480723 0.000000 8 H 4.356495 3.518418 0.000000 9 H 3.908778 5.042543 2.523803 0.000000 10 H 2.127273 5.169685 5.043003 3.519279 0.000000 11 H 1.094344 4.289117 5.211613 4.603204 2.479210 12 H 2.162551 2.479210 4.602315 5.212548 4.289117 13 H 2.799215 1.804463 2.911836 3.757199 3.848574 14 H 2.133972 3.848575 3.758461 2.912252 1.804461 15 H 3.694472 3.294482 1.804194 3.099750 4.884443 16 H 3.155641 4.885522 3.099751 1.804194 3.293102 11 12 13 14 15 11 H 0.000000 12 H 2.369593 0.000000 13 H 3.858641 3.097181 0.000000 14 H 3.097181 3.858643 2.235232 0.000000 15 H 4.270689 3.504503 3.273801 4.042801 0.000000 16 H 3.504655 4.272661 4.042420 3.273200 2.517367 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842546 2.3928126 1.7388814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4675903360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859434106E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-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=9.56D-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 0.000495382 0.000001490 0.000090394 2 6 0.000391790 0.000005638 0.000029929 3 6 -0.000851981 -0.000041456 -0.000116454 4 6 -0.000852203 0.000037575 -0.000116210 5 6 0.000392326 -0.000003769 0.000030107 6 6 0.000495002 0.000000675 0.000090016 7 1 0.000035481 0.000000690 0.000004836 8 1 -0.000100877 0.000024781 -0.000086829 9 1 -0.000100758 -0.000025165 -0.000086824 10 1 0.000035483 -0.000000515 0.000004800 11 1 0.000049953 -0.000000186 0.000015260 12 1 0.000050075 0.000000417 0.000015411 13 1 0.000025271 0.000000057 -0.000004925 14 1 0.000025407 0.000000055 -0.000004776 15 1 -0.000045234 0.000025293 0.000067628 16 1 -0.000045117 -0.000025581 0.000067637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852203 RMS 0.000221681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036659278 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57653 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375330 -0.731150 -0.250384 2 6 0 0.779805 -1.503828 0.661813 3 6 0 -2.051263 -0.668259 -0.427785 4 6 0 -2.054569 0.659304 -0.426898 5 6 0 0.773267 1.507294 0.661562 6 6 0 1.371951 0.737057 -0.250631 7 1 0 0.804908 -2.582959 0.627494 8 1 0 -2.494600 -1.267982 0.354907 9 1 0 -2.500886 1.255763 0.356592 10 1 0 0.793399 2.586518 0.626879 11 1 0 1.916810 1.188892 -1.085246 12 1 0 1.922607 -1.180752 -1.084622 13 1 0 0.223120 -1.116859 1.503897 14 1 0 0.218732 1.118053 1.504017 15 1 0 -1.596975 -1.261477 -1.210373 16 1 0 -1.603246 1.255821 -1.208693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431759 3.146481 0.000000 4 C 3.705229 3.728015 1.327567 0.000000 5 C 2.490935 3.011129 3.727959 3.146504 0.000000 6 C 1.468211 2.490935 3.704686 3.431931 1.335584 7 H 2.127263 1.079969 3.596860 4.449788 4.090517 8 H 3.953597 3.297202 1.081121 2.125859 4.298273 9 H 4.397874 4.297841 2.125858 1.081120 3.297932 10 H 3.480682 4.090517 4.449494 3.596598 1.079969 11 H 2.162581 3.405251 4.430222 4.060263 2.111968 12 H 1.094353 2.111968 4.060262 4.431290 3.405251 13 H 2.133978 1.081087 3.017525 3.474275 2.810403 14 H 2.799141 2.810404 3.475004 3.017744 1.081086 15 H 3.168189 3.035275 1.082002 2.124294 4.097350 16 H 3.706525 4.097973 2.124293 1.082002 3.034618 6 7 8 9 10 6 C 0.000000 7 H 3.480683 0.000000 8 H 4.397395 3.562334 0.000000 9 H 3.954320 5.073209 2.523754 0.000000 10 H 2.127263 5.169489 5.073665 3.563184 0.000000 11 H 1.094353 4.289134 5.250791 4.647517 2.479270 12 H 2.162581 2.479269 4.646673 5.251762 4.289134 13 H 2.799141 1.804442 2.954492 3.790232 3.848295 14 H 2.133978 3.848296 3.791542 2.954974 1.804440 15 H 3.705370 3.300471 1.804404 3.099828 4.888399 16 H 3.168406 4.889481 3.099829 1.804404 3.299088 11 12 13 14 15 11 H 0.000000 12 H 2.369652 0.000000 13 H 3.858593 3.097220 0.000000 14 H 3.097220 3.858594 2.234916 0.000000 15 H 4.285633 3.522753 3.271226 4.040652 0.000000 16 H 3.522856 4.287648 4.040219 3.270685 2.517307 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881016 2.3529988 1.7171641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217932223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672890626E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-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 0.000446702 -0.000001094 0.000084934 2 6 0.000312087 0.000006559 -0.000003208 3 6 -0.000727160 -0.000060937 -0.000077547 4 6 -0.000727471 0.000057629 -0.000077309 5 6 0.000312635 -0.000005029 -0.000002963 6 6 0.000446206 0.000003001 0.000084453 7 1 0.000028158 0.000000684 0.000001776 8 1 -0.000077983 0.000038517 -0.000112375 9 1 -0.000077797 -0.000038744 -0.000112390 10 1 0.000028148 -0.000000539 0.000001730 11 1 0.000046920 -0.000000698 0.000017743 12 1 0.000047051 0.000000933 0.000017958 13 1 0.000017733 -0.000000637 -0.000010987 14 1 0.000017866 0.000000698 -0.000010771 15 1 -0.000046639 0.000038639 0.000099484 16 1 -0.000046455 -0.000038982 0.000099472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727471 RMS 0.000191499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064395026 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83768 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387620 -0.731126 -0.248064 2 6 0 0.787864 -1.503723 0.661388 3 6 0 -2.070752 -0.668291 -0.429546 4 6 0 -2.074057 0.659247 -0.428654 5 6 0 0.781343 1.507227 0.661145 6 6 0 1.384224 0.737088 -0.248325 7 1 0 0.813627 -2.582866 0.627624 8 1 0 -2.534492 -1.268058 0.341332 9 1 0 -2.540779 1.255659 0.343027 10 1 0 0.802110 2.586465 0.626994 11 1 0 1.933348 1.188947 -1.080142 12 1 0 1.939217 -1.180735 -1.079464 13 1 0 0.226607 -1.116736 1.500450 14 1 0 0.222293 1.117950 1.500620 15 1 0 -1.596140 -1.261424 -1.200222 16 1 0 -1.602411 1.255771 -1.198533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463701 3.171713 0.000000 4 C 3.734831 3.749296 1.327543 0.000000 5 C 2.490875 3.010957 3.749257 3.171757 0.000000 6 C 1.468218 2.490875 3.734273 3.463855 1.335559 7 H 2.127260 1.079978 3.619785 4.468304 4.090358 8 H 4.002331 3.346046 1.081216 2.125884 4.335810 9 H 4.441737 4.335367 2.125883 1.081216 3.346786 10 H 3.480655 4.090358 4.468003 3.619517 1.079978 11 H 2.162604 3.405222 4.461549 4.094425 2.111989 12 H 1.094364 2.111990 4.094489 4.462674 3.405222 13 H 2.133998 1.081107 3.033784 3.488355 2.810222 14 H 2.799100 2.810222 3.489162 3.034095 1.081106 15 H 3.176578 3.034431 1.082129 2.124312 4.096650 16 H 3.713683 4.097258 2.124311 1.082129 3.033795 6 7 8 9 10 6 C 0.000000 7 H 3.480655 0.000000 8 H 4.441244 3.608405 0.000000 9 H 4.003032 5.105615 2.523725 0.000000 10 H 2.127260 5.169344 5.106062 3.609237 0.000000 11 H 1.094364 4.289150 5.293303 4.695495 2.479328 12 H 2.162604 2.479328 4.694716 5.294324 4.289150 13 H 2.799100 1.804426 2.998354 3.824437 3.848094 14 H 2.133998 3.848095 3.825813 2.998926 1.804424 15 H 3.712510 3.300637 1.804699 3.099946 4.888412 16 H 3.176778 4.889501 3.099947 1.804700 3.299245 11 12 13 14 15 11 H 0.000000 12 H 2.369690 0.000000 13 H 3.858575 3.097271 0.000000 14 H 3.097270 3.858576 2.234690 0.000000 15 H 4.298374 3.538339 3.261437 4.032699 0.000000 16 H 3.538371 4.300450 4.032196 3.260976 2.517203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933181 2.3153886 1.6961949 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9907606758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629845459E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404481 -0.000004841 0.000081437 2 6 0.000248253 0.000009501 -0.000031805 3 6 -0.000624173 -0.000089412 -0.000045181 4 6 -0.000624618 0.000086574 -0.000044933 5 6 0.000248844 -0.000008212 -0.000031464 6 6 0.000403844 0.000006491 0.000080810 7 1 0.000022285 0.000000837 -0.000000625 8 1 -0.000048845 0.000058387 -0.000149756 9 1 -0.000048563 -0.000058410 -0.000149799 10 1 0.000022263 -0.000000711 -0.000000686 11 1 0.000043466 -0.000001389 0.000020885 12 1 0.000043594 0.000001638 0.000021201 13 1 0.000012403 -0.000001380 -0.000017190 14 1 0.000012522 0.000001391 -0.000016870 15 1 -0.000058018 0.000057952 0.000142008 16 1 -0.000057738 -0.000058416 0.000141969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624618 RMS 0.000169664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106068697 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.09880 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400140 -0.731101 -0.245679 2 6 0 0.794933 -1.503640 0.660176 3 6 0 -2.089462 -0.668324 -0.430578 4 6 0 -2.092768 0.659194 -0.429682 5 6 0 0.788432 1.507178 0.659944 6 6 0 1.396719 0.737119 -0.245960 7 1 0 0.821338 -2.582794 0.626946 8 1 0 -2.577349 -1.268149 0.325379 9 1 0 -2.583636 1.255560 0.327081 10 1 0 0.809805 2.586430 0.626298 11 1 0 1.951153 1.188998 -1.074254 12 1 0 1.957123 -1.180708 -1.073499 13 1 0 0.228090 -1.116651 1.495511 14 1 0 0.223876 1.117874 1.495749 15 1 0 -1.590809 -1.261337 -1.186254 16 1 0 -1.597080 1.255703 -1.184557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335540 0.000000 3 C 3.495060 3.194875 0.000000 4 C 3.763932 3.768880 1.327522 0.000000 5 C 2.490829 3.010825 3.768861 3.194945 0.000000 6 C 1.468224 2.490829 3.763351 3.495189 1.335539 7 H 2.127264 1.079988 3.640922 4.485417 4.090237 8 H 4.054003 3.397032 1.081340 2.125932 4.375254 9 H 4.488356 4.374798 2.125931 1.081339 3.397786 10 H 3.480639 4.090237 4.485103 3.640640 1.079988 11 H 2.162621 3.405201 4.493387 4.129099 2.112013 12 H 1.094378 2.112014 4.129253 4.494592 3.405201 13 H 2.134031 1.081136 3.046615 3.499482 2.810094 14 H 2.799086 2.810094 3.500396 3.047049 1.081134 15 H 3.179875 3.026512 1.082296 2.124336 4.090710 16 H 3.716478 4.091301 2.124336 1.082296 3.025903 6 7 8 9 10 6 C 0.000000 7 H 3.480639 0.000000 8 H 4.487844 3.656543 0.000000 9 H 4.054674 5.139720 2.523717 0.000000 10 H 2.127264 5.169236 5.140150 3.657347 0.000000 11 H 1.094377 4.289169 5.338901 4.746839 2.479389 12 H 2.162622 2.479389 4.746150 5.339992 4.289169 13 H 2.799085 1.804417 3.043460 3.859846 3.847951 14 H 2.134031 3.847951 3.861312 3.044152 1.804415 15 H 3.715279 3.294297 1.805087 3.100106 4.884015 16 H 3.180051 4.885115 3.100107 1.805088 3.292889 11 12 13 14 15 11 H 0.000000 12 H 2.369713 0.000000 13 H 3.858581 3.097333 0.000000 14 H 3.097331 3.858583 2.234529 0.000000 15 H 4.308385 3.550639 3.243638 4.018316 0.000000 16 H 3.550574 4.310544 4.017720 3.243288 2.517049 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000225 2.2803202 1.6761883 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777878944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693235658E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368417 -0.000009538 0.000079871 2 6 0.000198351 0.000013977 -0.000056612 3 6 -0.000540729 -0.000127552 -0.000018507 4 6 -0.000541353 0.000125092 -0.000018237 5 6 0.000199010 -0.000012830 -0.000056138 6 6 0.000367613 0.000010920 0.000079044 7 1 0.000017654 0.000001102 -0.000002512 8 1 -0.000011016 0.000084845 -0.000198777 9 1 -0.000010607 -0.000084603 -0.000198854 10 1 0.000017620 -0.000000988 -0.000002594 11 1 0.000039707 -0.000002224 0.000024565 12 1 0.000039822 0.000002502 0.000025035 13 1 0.000009019 -0.000002181 -0.000023446 14 1 0.000009112 0.000002138 -0.000022969 15 1 -0.000081514 0.000083679 0.000195103 16 1 -0.000081105 -0.000084339 0.000195028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541353 RMS 0.000157506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169527035 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.35989 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412704 -0.731076 -0.243265 2 6 0 0.800978 -1.503575 0.658213 3 6 0 -2.107189 -0.668355 -0.430886 4 6 0 -2.110495 0.659145 -0.429986 5 6 0 0.794503 1.507141 0.657996 6 6 0 1.409249 0.737149 -0.243573 7 1 0 0.828017 -2.582740 0.625512 8 1 0 -2.622711 -1.268254 0.306653 9 1 0 -2.628998 1.255467 0.308363 10 1 0 0.816457 2.586407 0.624838 11 1 0 1.969902 1.189045 -1.067681 12 1 0 1.976013 -1.180671 -1.066820 13 1 0 0.227659 -1.116595 1.489166 14 1 0 0.223579 1.117820 1.489502 15 1 0 -1.581017 -1.261216 -1.168084 16 1 0 -1.587288 1.255618 -1.166380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525449 3.215769 0.000000 4 C 3.792165 3.786584 1.327504 0.000000 5 C 2.490795 3.010724 3.786591 3.215870 0.000000 6 C 1.468229 2.490795 3.791552 3.525540 1.335525 7 H 2.127274 1.079999 3.660094 4.500973 4.090148 8 H 4.107986 3.449727 1.081483 2.125999 4.416290 9 H 4.537180 4.415818 2.125998 1.081483 3.450499 10 H 3.480633 4.090148 4.500638 3.659788 1.079999 11 H 2.162635 3.405186 4.525275 4.163783 2.112039 12 H 1.094393 2.112040 4.164063 4.526592 3.405186 13 H 2.134075 1.081171 3.055983 3.507615 2.810009 14 H 2.799091 2.810008 3.508674 3.056586 1.081169 15 H 3.177847 3.011312 1.082498 2.124364 4.079396 16 H 3.714707 4.079964 2.124363 1.082498 3.010738 6 7 8 9 10 6 C 0.000000 7 H 3.480633 0.000000 8 H 4.536639 3.706356 0.000000 9 H 4.108616 5.175266 2.523730 0.000000 10 H 2.127274 5.169161 5.175668 3.707118 0.000000 11 H 1.094392 4.289191 5.386947 4.800811 2.479450 12 H 2.162636 2.479451 4.800246 5.388138 4.289191 13 H 2.799091 1.804414 3.089651 3.896340 3.847854 14 H 2.134074 3.847853 3.897928 3.090506 1.804411 15 H 3.713472 3.281289 1.805554 3.100299 4.875106 16 H 3.177989 4.876225 3.100300 1.805555 3.279856 11 12 13 14 15 11 H 0.000000 12 H 2.369724 0.000000 13 H 3.858607 3.097404 0.000000 14 H 3.097401 3.858610 2.234419 0.000000 15 H 4.315424 3.559383 3.217639 3.997392 0.000000 16 H 3.559181 4.317700 3.996668 3.217442 2.516843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082380 2.2480230 1.6573170 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5853579552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830581688E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=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 0.000338162 -0.000014598 0.000079740 2 6 0.000160523 0.000019152 -0.000077629 3 6 -0.000474597 -0.000173027 0.000003019 4 6 -0.000475434 0.000170864 0.000003324 5 6 0.000161280 -0.000018044 -0.000076966 6 6 0.000337150 0.000015682 0.000078631 7 1 0.000014073 0.000001413 -0.000003990 8 1 0.000035952 0.000116309 -0.000255040 9 1 0.000036514 -0.000115746 -0.000255158 10 1 0.000014032 -0.000001301 -0.000004099 11 1 0.000035884 -0.000003095 0.000028340 12 1 0.000035960 0.000003424 0.000029027 13 1 0.000007195 -0.000002977 -0.000029310 14 1 0.000007231 0.000002871 -0.000028613 15 1 -0.000117243 0.000114254 0.000254421 16 1 -0.000116682 -0.000115181 0.000254304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475434 RMS 0.000155800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248226936 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62100 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425142 -0.731050 -0.240851 2 6 0 0.806069 -1.503526 0.655601 3 6 0 -2.123844 -0.668385 -0.430541 4 6 0 -2.127150 0.659099 -0.429638 5 6 0 0.799627 1.507116 0.655405 6 6 0 1.421639 0.737179 -0.241196 7 1 0 0.833734 -2.582703 0.623424 8 1 0 -2.669773 -1.268370 0.284935 9 1 0 -2.676058 1.255383 0.286652 10 1 0 0.822136 2.586397 0.622716 11 1 0 1.989198 1.189089 -1.060576 12 1 0 1.995497 -1.180630 -1.059572 13 1 0 0.225595 -1.116566 1.481633 14 1 0 0.221693 1.117784 1.482100 15 1 0 -1.567384 -1.261063 -1.145638 16 1 0 -1.573653 1.255513 -1.143928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554605 3.234433 0.000000 4 C 3.819285 3.802429 1.327488 0.000000 5 C 2.490770 3.010649 3.802468 3.234575 0.000000 6 C 1.468234 2.490770 3.818627 3.554647 1.335513 7 H 2.127287 1.080010 3.677326 4.514981 4.090086 8 H 4.163351 3.503451 1.081632 2.126074 4.458397 9 H 4.587376 4.457904 2.126073 1.081631 3.504245 10 H 3.480635 4.090087 4.514616 3.676985 1.080010 11 H 2.162647 3.405177 4.556782 4.198010 2.112064 12 H 1.094409 2.112066 4.198458 4.558250 3.405177 13 H 2.134125 1.081211 3.062212 3.513026 2.809960 14 H 2.799114 2.809958 3.514277 3.063038 1.081208 15 H 3.170925 2.989403 1.082718 2.124386 4.063165 16 H 3.708740 4.063703 2.124385 1.082718 2.988873 6 7 8 9 10 6 C 0.000000 7 H 3.480635 0.000000 8 H 4.586796 3.757207 0.000000 9 H 4.163927 5.211809 2.523761 0.000000 10 H 2.127287 5.169112 5.212173 3.757912 0.000000 11 H 1.094408 4.289215 5.436498 4.856339 2.479511 12 H 2.162648 2.479512 4.855939 5.437822 4.289214 13 H 2.799114 1.804415 3.136604 3.933664 3.847796 14 H 2.134123 3.847794 3.935417 3.137673 1.804411 15 H 3.707459 3.262159 1.806060 3.100502 4.862081 16 H 3.171021 4.863224 3.100502 1.806061 3.260688 11 12 13 14 15 11 H 0.000000 12 H 2.369727 0.000000 13 H 3.858649 3.097481 0.000000 14 H 3.097477 3.858651 2.234354 0.000000 15 H 4.319694 3.564829 3.184055 3.970481 0.000000 16 H 3.564445 4.322123 3.969588 3.184064 2.516585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178628 2.2184886 1.6396416 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140729184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015822392E-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 0.000313184 -0.000019210 0.000080185 2 6 0.000132976 0.000023970 -0.000094237 3 6 -0.000423534 -0.000220228 0.000019668 4 6 -0.000424590 0.000218292 0.000020018 5 6 0.000133854 -0.000022814 -0.000093334 6 6 0.000311939 0.000019972 0.000078718 7 1 0.000011413 0.000001692 -0.000005100 8 1 0.000089361 0.000148974 -0.000310060 9 1 0.000090081 -0.000148059 -0.000310220 10 1 0.000011364 -0.000001574 -0.000005245 11 1 0.000032310 -0.000003855 0.000031570 12 1 0.000032333 0.000004253 0.000032532 13 1 0.000006415 -0.000003654 -0.000034120 14 1 0.000006380 0.000003476 -0.000033144 15 1 -0.000162103 0.000145901 0.000311463 16 1 -0.000161384 -0.000147138 0.000311306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424590 RMS 0.000162551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333043497 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88214 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437346 -0.731026 -0.238456 2 6 0 0.810379 -1.503491 0.652488 3 6 0 -2.139502 -0.668413 -0.429677 4 6 0 -2.142807 0.659056 -0.428771 5 6 0 0.803979 1.507101 0.652321 6 6 0 1.433781 0.737209 -0.238849 7 1 0 0.838660 -2.582679 0.620830 8 1 0 -2.717552 -1.268492 0.260231 9 1 0 -2.723836 1.255306 0.261955 10 1 0 0.827012 2.586397 0.620077 11 1 0 2.008668 1.189130 -1.053118 12 1 0 2.015214 -1.180584 -1.051925 13 1 0 0.222330 -1.116562 1.473216 14 1 0 0.218660 1.117767 1.473858 15 1 0 -1.551042 -1.260883 -1.119200 16 1 0 -1.557309 1.255389 -1.117484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582503 3.251190 0.000000 4 C 3.845262 3.816679 1.327473 0.000000 5 C 2.490753 3.010598 3.816760 3.251382 0.000000 6 C 1.468240 2.490753 3.844547 3.582479 1.335503 7 H 2.127303 1.080023 3.692889 4.527654 4.090048 8 H 4.219092 3.557442 1.081763 2.126147 4.500981 9 H 4.638034 4.500462 2.126146 1.081763 3.558267 10 H 3.480643 4.090050 4.527247 3.692498 1.080023 11 H 2.162656 3.405172 4.587642 4.231492 2.112086 12 H 1.094425 2.112089 4.232160 4.589306 3.405172 13 H 2.134180 1.081254 3.065957 3.516283 2.809945 14 H 2.799152 2.809942 3.517785 3.067073 1.081250 15 H 3.160210 2.962103 1.082935 2.124393 4.043037 16 H 3.699526 4.043534 2.124392 1.082935 2.961629 6 7 8 9 10 6 C 0.000000 7 H 3.480643 0.000000 8 H 4.637401 3.808381 0.000000 9 H 4.219598 5.248838 2.523807 0.000000 10 H 2.127303 5.169089 5.249152 3.809012 0.000000 11 H 1.094423 4.289238 5.486525 4.912269 2.479566 12 H 2.162657 2.479568 4.912083 5.488026 4.289237 13 H 2.799152 1.804419 3.183916 3.971499 3.847777 14 H 2.134177 3.847773 3.973470 3.185264 1.804413 15 H 3.698184 3.238137 1.806553 3.100684 4.845801 16 H 3.160242 4.846975 3.100684 1.806554 3.236616 11 12 13 14 15 11 H 0.000000 12 H 2.369724 0.000000 13 H 3.858702 3.097558 0.000000 14 H 3.097552 3.858705 2.234332 0.000000 15 H 4.321859 3.567795 3.144249 3.938753 0.000000 16 H 3.567173 4.324486 3.937638 3.144528 2.516280 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286785 2.1914038 1.6230667 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620168766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231289861E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292667 -0.000022695 0.000080400 2 6 0.000114149 0.000027578 -0.000105625 3 6 -0.000385322 -0.000262097 0.000031482 4 6 -0.000386556 0.000260331 0.000031882 5 6 0.000115173 -0.000026288 -0.000104421 6 6 0.000291149 0.000023105 0.000078482 7 1 0.000009552 0.000001882 -0.000005858 8 1 0.000143838 0.000178053 -0.000354216 9 1 0.000144695 -0.000176791 -0.000354407 10 1 0.000009493 -0.000001751 -0.000006049 11 1 0.000029200 -0.000004375 0.000033687 12 1 0.000029158 0.000004863 0.000034991 13 1 0.000006272 -0.000004119 -0.000037299 14 1 0.000006150 0.000003859 -0.000035984 15 1 -0.000210238 0.000173852 0.000356559 16 1 -0.000209381 -0.000175406 0.000356378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386556 RMS 0.000172980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420053565 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436979 -0.731027 -0.238581 2 6 0 0.810330 -1.503489 0.652541 3 6 0 -2.139112 -0.668413 -0.429613 4 6 0 -2.142417 0.659058 -0.428707 5 6 0 0.803928 1.507099 0.652373 6 6 0 1.433416 0.737209 -0.238974 7 1 0 0.838582 -2.582678 0.620870 8 1 0 -2.718125 -1.268484 0.258284 9 1 0 -2.724408 1.255297 0.260007 10 1 0 0.826934 2.586395 0.620118 11 1 0 2.007999 1.189131 -1.053409 12 1 0 2.014538 -1.180588 -1.052218 13 1 0 0.222616 -1.116559 1.473458 14 1 0 0.218939 1.117765 1.474098 15 1 0 -1.549692 -1.260860 -1.117139 16 1 0 -1.555958 1.255370 -1.115423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581737 3.250787 0.000000 4 C 3.844549 3.816335 1.327475 0.000000 5 C 2.490735 3.010594 3.816415 3.250977 0.000000 6 C 1.468241 2.490735 3.843836 3.581716 1.335472 7 H 2.127286 1.080024 3.692504 4.527341 4.090045 8 H 4.219078 3.558182 1.080992 2.125750 4.501557 9 H 4.638019 4.501039 2.125749 1.080992 3.559004 10 H 3.480634 4.090046 4.526935 3.692115 1.080024 11 H 2.162641 3.405125 4.586733 4.230506 2.112009 12 H 1.094387 2.112009 4.231166 4.588391 3.405123 13 H 2.134102 1.081216 3.065987 3.516309 2.809926 14 H 2.799094 2.809924 3.517805 3.067096 1.081214 15 H 3.157973 2.959787 1.082174 2.123993 4.041324 16 H 3.697607 4.041821 2.123992 1.082174 2.959313 6 7 8 9 10 6 C 0.000000 7 H 3.480634 0.000000 8 H 4.637387 3.809033 0.000000 9 H 4.219585 5.249302 2.523789 0.000000 10 H 2.127286 5.169086 5.249615 3.809664 0.000000 11 H 1.094387 4.289206 5.486041 4.911732 2.479506 12 H 2.162640 2.479506 4.911541 5.487538 4.289204 13 H 2.799092 1.804391 3.185544 3.972797 3.847760 14 H 2.134102 3.847757 3.974761 3.186883 1.804387 15 H 3.696267 3.236005 1.804738 3.099602 4.844356 16 H 3.158008 4.845528 3.099602 1.804739 3.234487 11 12 13 14 15 11 H 0.000000 12 H 2.369728 0.000000 13 H 3.858608 3.097438 0.000000 14 H 3.097437 3.858610 2.234327 0.000000 15 H 4.320149 3.565725 3.142148 3.937057 0.000000 16 H 3.565112 4.322768 3.935947 3.142421 2.516238 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288845 2.1921802 1.6234620 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733202454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216449175E-01 A.U. after 9 cycles NFock= 8 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000307405 0.000000563 0.000060256 2 6 0.000103358 0.000000779 -0.000084133 3 6 -0.000389140 -0.000001205 0.000027654 4 6 -0.000389107 -0.000000568 0.000027747 5 6 0.000104528 -0.000000286 -0.000083297 6 6 0.000305619 0.000000812 0.000058842 7 1 0.000009963 0.000000036 -0.000005979 8 1 -0.000103254 0.000000148 -0.000059055 9 1 -0.000103245 -0.000000569 -0.000059039 10 1 0.000009838 0.000000010 -0.000006088 11 1 0.000041447 0.000000073 0.000016142 12 1 0.000042040 0.000000114 0.000016609 13 1 -0.000007602 -0.000000035 -0.000018674 14 1 -0.000007048 0.000000006 -0.000018245 15 1 0.000037593 0.000000831 0.000063623 16 1 0.000037604 -0.000000708 0.000063637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389140 RMS 0.000109857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007626083 Magnitude of analytic gradient = 0.0007611122 Magnitude of difference = 0.0000048431 Angle between gradients (degrees)= 0.3464 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692858783 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14334 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449303 -0.731002 -0.236090 2 6 0 0.814184 -1.503467 0.649048 3 6 0 -2.154418 -0.668440 -0.428453 4 6 0 -2.157721 0.659015 -0.427542 5 6 0 0.807835 1.507095 0.648919 6 6 0 1.445657 0.737239 -0.236547 7 1 0 0.843063 -2.582668 0.617892 8 1 0 -2.765068 -1.268619 0.232811 9 1 0 -2.771347 1.255239 0.234543 10 1 0 0.831347 2.586407 0.617081 11 1 0 2.028021 1.189170 -1.045499 12 1 0 2.034887 -1.180536 -1.044056 13 1 0 0.218403 -1.116581 1.464259 14 1 0 0.215030 1.117771 1.465130 15 1 0 -1.533497 -1.260687 -1.089376 16 1 0 -1.539757 1.255250 -1.087651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 3.609394 3.266631 0.000000 4 C 3.870326 3.829829 1.327459 0.000000 5 C 2.490743 3.010569 3.829965 3.266884 0.000000 6 C 1.468246 2.490743 3.869535 3.609284 1.335494 7 H 2.127318 1.080037 3.707291 4.539400 4.090033 8 H 4.274321 3.611018 1.081840 2.126196 4.543498 9 H 4.688340 4.542940 2.126195 1.081840 3.611881 10 H 3.480657 4.090035 4.538938 3.706832 1.080037 11 H 2.162665 3.405171 4.617820 4.264197 2.112104 12 H 1.094440 2.112108 4.265149 4.619741 3.405170 13 H 2.134238 1.081297 3.068138 3.518184 2.809962 14 H 2.799204 2.809958 3.520013 3.069627 1.081292 15 H 3.147341 2.931325 1.083107 2.124367 4.020463 16 H 3.688472 4.020905 2.124366 1.083107 2.930920 6 7 8 9 10 6 C 0.000000 7 H 3.480657 0.000000 8 H 4.687640 3.859226 0.000000 9 H 4.274736 5.285873 2.523867 0.000000 10 H 2.127318 5.169089 5.286122 3.859759 0.000000 11 H 1.094437 4.289261 5.536110 4.967576 2.479612 12 H 2.162666 2.479615 4.967667 5.537843 4.289260 13 H 2.799204 1.804424 3.231204 4.009531 3.847796 14 H 2.134234 3.847791 4.011789 3.232907 1.804418 15 H 3.687056 3.210987 1.806934 3.100793 4.827485 16 H 3.147286 4.828698 3.100794 1.806934 3.209396 11 12 13 14 15 11 H 0.000000 12 H 2.369717 0.000000 13 H 3.858768 3.097636 0.000000 14 H 3.097628 3.858771 2.234356 0.000000 15 H 4.322977 3.569572 3.100156 3.903833 0.000000 16 H 3.568639 4.325856 3.902429 3.100785 2.515945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403758 2.1661643 1.6073399 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248157349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468112151E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275205 -0.000025056 0.000080099 2 6 0.000102948 0.000029923 -0.000111401 3 6 -0.000357766 -0.000286130 0.000038295 4 6 -0.000359053 0.000284488 0.000038741 5 6 0.000104139 -0.000028411 -0.000109837 6 6 0.000273363 0.000025063 0.000077616 7 1 0.000008391 0.000001995 -0.000006252 8 1 0.000185956 0.000194898 -0.000372557 9 1 0.000186882 -0.000193371 -0.000372746 10 1 0.000008320 -0.000001842 -0.000006499 11 1 0.000026429 -0.000004651 0.000034589 12 1 0.000026306 0.000005252 0.000036311 13 1 0.000006682 -0.000004378 -0.000038795 14 1 0.000006452 0.000004021 -0.000037067 15 1 -0.000247587 0.000189582 0.000374833 16 1 -0.000246667 -0.000191384 0.000374669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374833 RMS 0.000179110 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462118245 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448860 -0.731004 -0.236250 2 6 0 0.814141 -1.503465 0.649125 3 6 0 -2.153964 -0.668439 -0.428381 4 6 0 -2.157267 0.659017 -0.427470 5 6 0 0.807790 1.507093 0.648994 6 6 0 1.445218 0.737239 -0.236705 7 1 0 0.842987 -2.582667 0.617953 8 1 0 -2.765560 -1.268607 0.230637 9 1 0 -2.771839 1.255228 0.232369 10 1 0 0.831273 2.586406 0.617143 11 1 0 2.027207 1.189171 -1.045875 12 1 0 2.034061 -1.180541 -1.044437 13 1 0 0.218773 -1.116578 1.464582 14 1 0 0.215388 1.117770 1.465448 15 1 0 -1.532104 -1.260662 -1.087080 16 1 0 -1.538364 1.255228 -1.085355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608487 3.266180 0.000000 4 C 3.869480 3.829445 1.327460 0.000000 5 C 2.490724 3.010564 3.829578 3.266431 0.000000 6 C 1.468248 2.490724 3.868693 3.608380 1.335460 7 H 2.127299 1.080038 3.706859 4.539047 4.090029 8 H 4.274148 3.611724 1.080997 2.125761 4.544048 9 H 4.688179 4.543492 2.125760 1.080997 3.612583 10 H 3.480647 4.090031 4.538588 3.706402 1.080038 11 H 2.162649 3.405120 4.616732 4.263017 2.112021 12 H 1.094399 2.112022 4.263957 4.618641 3.405117 13 H 2.134153 1.081256 3.068228 3.518262 2.809942 14 H 2.799142 2.809940 3.520080 3.069704 1.081254 15 H 3.144933 2.928861 1.082277 2.123931 4.018648 16 H 3.686409 4.019090 2.123929 1.082277 2.928454 6 7 8 9 10 6 C 0.000000 7 H 3.480647 0.000000 8 H 4.687481 3.859842 0.000000 9 H 4.274566 5.286311 2.523844 0.000000 10 H 2.127299 5.169086 5.286561 3.860376 0.000000 11 H 1.094399 4.289226 5.535411 4.966802 2.479547 12 H 2.162648 2.479547 4.966883 5.537136 4.289223 13 H 2.799140 1.804395 3.232952 4.010932 3.847779 14 H 2.134154 3.847774 4.013179 3.234641 1.804391 15 H 3.684996 3.208722 1.804953 3.099612 4.825957 16 H 3.144882 4.827166 3.099611 1.804954 3.207135 11 12 13 14 15 11 H 0.000000 12 H 2.369722 0.000000 13 H 3.858667 3.097505 0.000000 14 H 3.097504 3.858669 2.234351 0.000000 15 H 4.321120 3.567320 3.097953 3.902060 0.000000 16 H 3.566402 4.323987 3.900664 3.098571 2.515899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405579 2.1670453 1.6077992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374023995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450624422E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291864 0.000000485 0.000057993 2 6 0.000090698 0.000000513 -0.000087413 3 6 -0.000361966 -0.000001343 0.000033206 4 6 -0.000361890 -0.000000311 0.000033345 5 6 0.000092127 -0.000000074 -0.000086359 6 6 0.000289628 0.000000820 0.000056196 7 1 0.000008814 0.000000012 -0.000006328 8 1 -0.000098785 0.000000304 -0.000063327 9 1 -0.000098769 -0.000000697 -0.000063305 10 1 0.000008654 0.000000029 -0.000006466 11 1 0.000039674 0.000000060 0.000015858 12 1 0.000040413 0.000000120 0.000016453 13 1 -0.000008233 -0.000000091 -0.000018894 14 1 -0.000007547 0.000000059 -0.000018351 15 1 0.000037649 0.000000983 0.000068684 16 1 0.000037669 -0.000000869 0.000068708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361966 RMS 0.000103702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206747 Magnitude of analytic gradient = 0.0007184668 Magnitude of difference = 0.0000063840 Angle between gradients (degrees)= 0.4770 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765626985 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40456 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461051 -0.730980 -0.233738 2 6 0 0.817757 -1.503453 0.645455 3 6 0 -2.168906 -0.668466 -0.427056 4 6 0 -2.172204 0.658975 -0.426138 5 6 0 0.811474 1.507099 0.645374 6 6 0 1.457301 0.737270 -0.234279 7 1 0 0.847212 -2.582668 0.614780 8 1 0 -2.811695 -1.268743 0.203020 9 1 0 -2.817964 1.255178 0.204767 10 1 0 0.835406 2.586428 0.613892 11 1 0 2.047066 1.189208 -1.037865 12 1 0 2.054343 -1.180488 -1.036094 13 1 0 0.214303 -1.116624 1.455084 14 1 0 0.211310 1.117798 1.456254 15 1 0 -1.516007 -1.260484 -1.056902 16 1 0 -1.522255 1.255099 -1.055161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335486 0.000000 3 C 3.635639 3.281408 0.000000 4 C 3.894808 3.842430 1.327445 0.000000 5 C 2.490740 3.010558 3.842637 3.281736 0.000000 6 C 1.468254 2.490740 3.893922 3.635415 1.335484 7 H 2.127330 1.080053 3.721097 4.550674 4.090038 8 H 4.328545 3.663844 1.081899 2.126237 4.585666 9 H 4.737834 4.585053 2.126236 1.081898 3.664753 10 H 3.480675 4.090040 4.550142 3.720545 1.080053 11 H 2.162673 3.405171 4.647415 4.296231 2.112117 12 H 1.094454 2.112122 4.297550 4.649664 3.405170 13 H 2.134296 1.081338 3.069688 3.519540 2.810011 14 H 2.799269 2.810005 3.521793 3.071654 1.081332 15 H 3.133822 2.898880 1.083268 2.124330 3.996802 16 H 3.676868 3.997169 2.124329 1.083267 2.898554 6 7 8 9 10 6 C 0.000000 7 H 3.480675 0.000000 8 H 4.737049 3.909417 0.000000 9 H 4.328842 5.322658 2.523929 0.000000 10 H 2.127330 5.169109 5.322828 3.909823 0.000000 11 H 1.094451 4.289282 5.584700 5.021653 2.479646 12 H 2.162675 2.479649 5.022103 5.586733 4.289280 13 H 2.799270 1.804431 3.278333 4.047638 3.847852 14 H 2.134291 3.847844 4.050275 3.280486 1.804423 15 H 3.675362 3.182372 1.807284 3.100879 4.808266 16 H 3.133648 4.809526 3.100880 1.807285 3.180682 11 12 13 14 15 11 H 0.000000 12 H 2.369708 0.000000 13 H 3.858844 3.097708 0.000000 14 H 3.097698 3.858846 2.234424 0.000000 15 H 4.323984 3.571307 3.053644 3.867273 0.000000 16 H 3.569972 4.327183 3.865493 3.054718 2.515591 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526221 2.1421038 1.5921658 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969406768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 0.000000 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728476548E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-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 0.000260005 -0.000025661 0.000078478 2 6 0.000098053 0.000030296 -0.000110716 3 6 -0.000338853 -0.000303929 0.000040050 4 6 -0.000340092 0.000302373 0.000040571 5 6 0.000099434 -0.000028491 -0.000108738 6 6 0.000257769 0.000025228 0.000075310 7 1 0.000007842 0.000001973 -0.000006255 8 1 0.000226173 0.000207654 -0.000379660 9 1 0.000227127 -0.000205850 -0.000379812 10 1 0.000007753 -0.000001792 -0.000006573 11 1 0.000024184 -0.000004580 0.000033801 12 1 0.000023977 0.000005313 0.000036010 13 1 0.000007279 -0.000004350 -0.000038131 14 1 0.000006935 0.000003888 -0.000035936 15 1 -0.000284261 0.000201035 0.000380848 16 1 -0.000283324 -0.000203108 0.000380753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380848 RMS 0.000184061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511644125 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460547 -0.730982 -0.233925 2 6 0 0.817717 -1.503451 0.645555 3 6 0 -2.168399 -0.668465 -0.426980 4 6 0 -2.171697 0.658976 -0.426062 5 6 0 0.811432 1.507097 0.645472 6 6 0 1.456802 0.737269 -0.234464 7 1 0 0.847136 -2.582668 0.614859 8 1 0 -2.812108 -1.268730 0.200623 9 1 0 -2.818378 1.255166 0.202371 10 1 0 0.835334 2.586427 0.613973 11 1 0 2.046137 1.189208 -1.038314 12 1 0 2.053395 -1.180493 -1.036553 13 1 0 0.214740 -1.116621 1.455484 14 1 0 0.211729 1.117798 1.456645 15 1 0 -1.514593 -1.260460 -1.054388 16 1 0 -1.520842 1.255078 -1.052648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634616 3.280918 0.000000 4 C 3.893854 3.842011 1.327446 0.000000 5 C 2.490720 3.010554 3.842215 3.281242 0.000000 6 C 1.468256 2.490721 3.892973 3.634397 1.335449 7 H 2.127310 1.080054 3.720625 4.550288 4.090035 8 H 4.328232 3.664518 1.081002 2.125773 4.586191 9 H 4.737545 4.585582 2.125773 1.081002 3.665423 10 H 3.480664 4.090038 4.549760 3.720076 1.080054 11 H 2.162657 3.405120 4.646181 4.294895 2.112034 12 H 1.094413 2.112034 4.296196 4.648414 3.405117 13 H 2.134211 1.081297 3.069832 3.519665 2.809992 14 H 2.799207 2.809988 3.521901 3.071778 1.081294 15 H 3.131289 2.896295 1.082386 2.123868 3.994908 16 H 3.674700 3.995276 2.123867 1.082386 2.895967 6 7 8 9 10 6 C 0.000000 7 H 3.480664 0.000000 8 H 4.736764 3.909999 0.000000 9 H 4.328534 5.323072 2.523904 0.000000 10 H 2.127311 5.169108 5.323244 3.910406 0.000000 11 H 1.094413 4.289246 5.583814 5.020672 2.479580 12 H 2.162656 2.479580 5.021107 5.585833 4.289242 13 H 2.799206 1.804402 3.280187 4.049132 3.847836 14 H 2.134211 3.847830 4.051752 3.282319 1.804397 15 H 3.673199 3.179997 1.805178 3.099624 4.806675 16 H 3.131120 4.807930 3.099623 1.805179 3.178313 11 12 13 14 15 11 H 0.000000 12 H 2.369713 0.000000 13 H 3.858742 3.097576 0.000000 14 H 3.097575 3.858745 2.234422 0.000000 15 H 4.322029 3.568929 3.051351 3.865435 0.000000 16 H 3.567616 4.325210 3.863668 3.052408 2.515546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527762 2.1430645 1.5926754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104985912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708920039E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277424 0.000000407 0.000055988 2 6 0.000085552 0.000000311 -0.000085676 3 6 -0.000343296 -0.000001537 0.000033536 4 6 -0.000343133 -0.000000040 0.000033788 5 6 0.000087287 0.000000116 -0.000084375 6 6 0.000274642 0.000000827 0.000053712 7 1 0.000008281 -0.000000007 -0.000006275 8 1 -0.000092365 0.000000498 -0.000065789 9 1 -0.000092335 -0.000000857 -0.000065747 10 1 0.000008078 0.000000046 -0.000006452 11 1 0.000037478 0.000000049 0.000015203 12 1 0.000038393 0.000000122 0.000015955 13 1 -0.000007753 -0.000000140 -0.000018328 14 1 -0.000006909 0.000000111 -0.000017647 15 1 0.000034310 0.000001123 0.000071032 16 1 0.000034346 -0.000001031 0.000071075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343296 RMS 0.000098760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871263 Magnitude of analytic gradient = 0.0006842302 Magnitude of difference = 0.0000079417 Angle between gradients (degrees)= 0.6179 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.821988112 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66576 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472704 -0.730958 -0.231371 2 6 0 0.821411 -1.503446 0.641883 3 6 0 -2.183382 -0.668492 -0.425687 4 6 0 -2.186669 0.658934 -0.424754 5 6 0 0.815212 1.507111 0.641865 6 6 0 1.468818 0.737300 -0.232023 7 1 0 0.851415 -2.582676 0.611661 8 1 0 -2.856844 -1.268861 0.171422 9 1 0 -2.863094 1.255119 0.173199 10 1 0 0.839491 2.586457 0.610669 11 1 0 2.065709 1.189245 -1.030346 12 1 0 2.073519 -1.180442 -1.028144 13 1 0 0.210521 -1.116686 1.446001 14 1 0 0.208017 1.117848 1.447561 15 1 0 -1.500004 -1.260289 -1.022755 16 1 0 -1.506229 1.254947 -1.020983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335475 0.000000 3 C 3.661779 3.296306 0.000000 4 C 3.919211 3.855146 1.327431 0.000000 5 C 2.490741 3.010563 3.855448 3.296720 0.000000 6 C 1.468264 2.490742 3.918204 3.661404 1.335474 7 H 2.127337 1.080070 3.734994 4.562033 4.090059 8 H 4.381389 3.715632 1.081912 2.126254 4.627238 9 H 4.786159 4.626545 2.126253 1.081912 3.716595 10 H 3.480695 4.090062 4.561413 3.734312 1.080070 11 H 2.162682 3.405174 4.676705 4.327896 2.112124 12 H 1.094468 2.112131 4.329694 4.679379 3.405173 13 H 2.134355 1.081376 3.071623 3.521232 2.810088 14 H 2.799345 2.810080 3.524040 3.074197 1.081368 15 H 3.121453 2.866899 1.083383 2.124272 3.973623 16 H 3.666245 3.973886 2.124272 1.083383 2.866660 6 7 8 9 10 6 C 0.000000 7 H 3.480695 0.000000 8 H 4.785270 3.958675 0.000000 9 H 4.381530 5.358964 2.523988 0.000000 10 H 2.127338 5.169147 5.359040 3.958910 0.000000 11 H 1.094463 4.289299 5.631879 5.074047 2.479666 12 H 2.162685 2.479669 5.074964 5.634299 4.289296 13 H 2.799347 1.804438 3.325122 4.085657 3.847941 14 H 2.134348 3.847931 4.088800 3.327846 1.804427 15 H 3.664631 3.154234 1.807526 3.100902 4.789443 16 H 3.121110 4.790758 3.100903 1.807527 3.152398 11 12 13 14 15 11 H 0.000000 12 H 2.369700 0.000000 13 H 3.858929 3.097777 0.000000 14 H 3.097763 3.858931 2.234536 0.000000 15 H 4.326034 3.574418 3.006871 3.830839 0.000000 16 H 3.572554 4.329638 3.828562 3.008512 2.515244 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650477 2.1184290 1.5771727 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718112660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 0.000000 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018566375E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245489 -0.000024984 0.000075624 2 6 0.000098296 0.000029264 -0.000104033 3 6 -0.000326046 -0.000306317 0.000036856 4 6 -0.000327034 0.000304820 0.000037485 5 6 0.000099887 -0.000027077 -0.000101588 6 6 0.000242771 0.000024045 0.000071619 7 1 0.000007780 0.000001875 -0.000005875 8 1 0.000252381 0.000209883 -0.000366364 9 1 0.000253265 -0.000207828 -0.000366406 10 1 0.000007669 -0.000001665 -0.000006279 11 1 0.000022150 -0.000004248 0.000031609 12 1 0.000021846 0.000005138 0.000034400 13 1 0.000008139 -0.000004116 -0.000035766 14 1 0.000007664 0.000003539 -0.000033026 15 1 -0.000307555 0.000202032 0.000365845 16 1 -0.000306705 -0.000204360 0.000365898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366406 RMS 0.000182850 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.552952097 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472163 -0.730960 -0.231581 2 6 0 0.821370 -1.503445 0.641995 3 6 0 -2.182837 -0.668491 -0.425602 4 6 0 -2.186125 0.658936 -0.424669 5 6 0 0.815166 1.507109 0.641974 6 6 0 1.468284 0.737300 -0.232229 7 1 0 0.851333 -2.582677 0.611746 8 1 0 -2.857205 -1.268846 0.168855 9 1 0 -2.863454 1.255106 0.170631 10 1 0 0.839415 2.586457 0.610758 11 1 0 2.064713 1.189245 -1.030847 12 1 0 2.072497 -1.180446 -1.028660 13 1 0 0.210996 -1.116685 1.446452 14 1 0 0.208466 1.117850 1.447998 15 1 0 -1.498576 -1.260268 -1.020064 16 1 0 -1.504802 1.254928 -1.018292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660679 3.295781 0.000000 4 C 3.918183 3.854697 1.327432 0.000000 5 C 2.490723 3.010561 3.854995 3.296191 0.000000 6 C 1.468265 2.490723 3.917183 3.660311 1.335440 7 H 2.127318 1.080071 3.734486 4.561618 4.090058 8 H 4.380992 3.716290 1.081007 2.125785 4.627751 9 H 4.785792 4.627064 2.125785 1.081007 3.717246 10 H 3.480684 4.090061 4.561002 3.733810 1.080071 11 H 2.162667 3.405126 4.675381 4.326466 2.112045 12 H 1.094428 2.112045 4.328238 4.678033 3.405122 13 H 2.134273 1.081337 3.071791 3.521379 2.810072 14 H 2.799288 2.810067 3.524163 3.074337 1.081333 15 H 3.118839 2.864215 1.082496 2.123809 3.971669 16 H 3.664012 3.971933 2.123807 1.082495 2.863971 6 7 8 9 10 6 C 0.000000 7 H 3.480685 0.000000 8 H 4.784908 3.959237 0.000000 9 H 4.381139 5.359366 2.523961 0.000000 10 H 2.127319 5.169148 5.359444 3.959476 0.000000 11 H 1.094428 4.289265 5.630877 5.072940 2.479601 12 H 2.162666 2.479601 5.073836 5.633279 4.289259 13 H 2.799287 1.804410 3.327050 4.087219 3.847929 14 H 2.134273 3.847920 4.090338 3.329745 1.804404 15 H 3.662406 3.151768 1.805401 3.099638 4.787805 16 H 3.118504 4.789113 3.099637 1.805402 3.149940 11 12 13 14 15 11 H 0.000000 12 H 2.369705 0.000000 13 H 3.858833 3.097649 0.000000 14 H 3.097648 3.858835 2.234537 0.000000 15 H 4.324033 3.571975 3.004489 3.828938 0.000000 16 H 3.570141 4.327611 3.826679 3.006104 2.515204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651783 2.1194373 1.5777139 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858399567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998850045E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262779 0.000000341 0.000053853 2 6 0.000086432 0.000000185 -0.000079045 3 6 -0.000330448 -0.000001766 0.000029096 4 6 -0.000330132 0.000000233 0.000029574 5 6 0.000088527 0.000000269 -0.000077476 6 6 0.000259334 0.000000817 0.000050979 7 1 0.000008242 -0.000000016 -0.000005824 8 1 -0.000084118 0.000000705 -0.000065694 9 1 -0.000084062 -0.000001024 -0.000065618 10 1 0.000007987 0.000000060 -0.000006054 11 1 0.000034765 0.000000041 0.000014120 12 1 0.000035896 0.000000118 0.000015063 13 1 -0.000006320 -0.000000175 -0.000016980 14 1 -0.000005286 0.000000154 -0.000016131 15 1 0.000028170 0.000001229 0.000070026 16 1 0.000028234 -0.000001169 0.000070110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330448 RMS 0.000094339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569261 Magnitude of analytic gradient = 0.0006535996 Magnitude of difference = 0.0000090702 Angle between gradients (degrees)= 0.7378 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855929920 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92690 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484358 -0.730938 -0.228978 2 6 0 0.825433 -1.503443 0.638500 3 6 0 -2.198221 -0.668520 -0.424524 4 6 0 -2.201488 0.658893 -0.423561 5 6 0 0.819341 1.507129 0.638560 6 6 0 1.480294 0.737331 -0.229778 7 1 0 0.855958 -2.582689 0.608700 8 1 0 -2.900177 -1.268969 0.138680 9 1 0 -2.906388 1.255059 0.140514 10 1 0 0.843876 2.586494 0.607565 11 1 0 2.083830 1.189281 -1.023101 12 1 0 2.092340 -1.180398 -1.020326 13 1 0 0.207511 -1.116763 1.437310 14 1 0 0.205645 1.117919 1.439382 15 1 0 -1.486581 -1.260116 -0.987958 16 1 0 -1.492764 1.254802 -0.986125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335464 0.000000 3 C 3.688296 3.312039 0.000000 4 C 3.943977 3.868582 1.327417 0.000000 5 C 2.490746 3.010578 3.869015 3.312554 0.000000 6 C 1.468275 2.490747 3.942818 3.687713 1.335462 7 H 2.127339 1.080088 3.749614 4.573991 4.090091 8 H 4.432697 3.766294 1.081887 2.126248 4.668128 9 H 4.833152 4.667313 2.126246 1.081886 3.767314 10 H 3.480715 4.090095 4.573257 3.748748 1.080088 11 H 2.162692 3.405179 4.705920 4.359440 2.112126 12 H 1.094481 2.112135 4.361870 4.709148 3.405177 13 H 2.134412 1.081409 3.074881 3.524070 2.810186 14 H 2.799430 2.810176 3.527616 3.078238 1.081399 15 H 3.111682 2.837250 1.083455 2.124201 3.952276 16 H 3.657826 3.952387 2.124201 1.083456 2.837094 6 7 8 9 10 6 C 0.000000 7 H 3.480714 0.000000 8 H 4.832135 4.006911 0.000000 9 H 4.432622 5.394697 2.524036 0.000000 10 H 2.127340 5.169197 5.394663 4.006912 0.000000 11 H 1.094475 4.289312 5.677417 5.124511 2.479670 12 H 2.162695 2.479674 5.126048 5.680341 4.289308 13 H 2.799433 1.804444 3.371547 4.123541 3.848058 14 H 2.134402 3.848044 4.127371 3.374998 1.804431 15 H 3.656088 3.128260 1.807663 3.100871 4.772120 16 H 3.111095 4.773499 3.100874 1.807664 3.126202 11 12 13 14 15 11 H 0.000000 12 H 2.369696 0.000000 13 H 3.859020 3.097839 0.000000 14 H 3.097821 3.859021 2.234684 0.000000 15 H 4.329968 3.579955 2.961828 3.796137 0.000000 16 H 3.577386 4.334090 3.793190 2.964188 2.514926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772670 2.0944701 1.5620495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432528378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 0.000000 0.000316 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348307979E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-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 0.000230699 -0.000023052 0.000071238 2 6 0.000101645 0.000026883 -0.000092114 3 6 -0.000316351 -0.000295584 0.000029518 4 6 -0.000316828 0.000294124 0.000030325 5 6 0.000103491 -0.000024225 -0.000089139 6 6 0.000227372 0.000021533 0.000066196 7 1 0.000008047 0.000001713 -0.000005151 8 1 0.000263984 0.000203054 -0.000337376 9 1 0.000264675 -0.000200729 -0.000337215 10 1 0.000007905 -0.000001465 -0.000005665 11 1 0.000020320 -0.000003669 0.000028067 12 1 0.000019919 0.000004745 0.000031549 13 1 0.000008988 -0.000003705 -0.000031958 14 1 0.000008376 0.000002993 -0.000028576 15 1 -0.000316435 0.000194215 0.000334999 16 1 -0.000315805 -0.000196831 0.000335303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337376 RMS 0.000175884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579925192 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483812 -0.730940 -0.229198 2 6 0 0.825386 -1.503443 0.638611 3 6 0 -2.197665 -0.668519 -0.424427 4 6 0 -2.200933 0.658894 -0.423464 5 6 0 0.819288 1.507129 0.638667 6 6 0 1.479757 0.737330 -0.229993 7 1 0 0.855868 -2.582690 0.608778 8 1 0 -2.900497 -1.268953 0.136016 9 1 0 -2.906708 1.255046 0.137849 10 1 0 0.843794 2.586495 0.607649 11 1 0 2.082840 1.189281 -1.023617 12 1 0 2.091313 -1.180402 -1.020863 13 1 0 0.207981 -1.116764 1.437773 14 1 0 0.206081 1.117922 1.439825 15 1 0 -1.485177 -1.260100 -0.985155 16 1 0 -1.491360 1.254786 -0.983321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.687179 3.311493 0.000000 4 C 3.942933 3.868115 1.327418 0.000000 5 C 2.490729 3.010578 3.868543 3.312003 0.000000 6 C 1.468276 2.490731 3.941783 3.686606 1.335432 7 H 2.127322 1.080089 3.749084 4.573557 4.090091 8 H 4.432268 3.766934 1.081013 2.125794 4.668628 9 H 4.832756 4.667821 2.125794 1.081013 3.767946 10 H 3.480705 4.090096 4.572830 3.748226 1.080090 11 H 2.162680 3.405136 4.704591 4.358005 2.112056 12 H 1.094444 2.112056 4.360401 4.707789 3.405130 13 H 2.134338 1.081374 3.075036 3.524207 2.810174 14 H 2.799380 2.810167 3.527719 3.078355 1.081369 15 H 3.109080 2.834525 1.082600 2.123757 3.950306 16 H 3.655606 3.950418 2.123755 1.082599 2.834364 6 7 8 9 10 6 C 0.000000 7 H 3.480705 0.000000 8 H 4.831745 4.007453 0.000000 9 H 4.432202 5.395088 2.524008 0.000000 10 H 2.127323 5.169199 5.395056 4.007460 0.000000 11 H 1.094444 4.289282 5.676381 5.123370 2.479611 12 H 2.162678 2.479611 5.124878 5.679282 4.289274 13 H 2.799379 1.804419 3.373480 4.125116 3.848050 14 H 2.134337 3.848038 4.128912 3.376892 1.804411 15 H 3.653879 3.125757 1.805611 3.099653 4.770474 16 H 3.108504 4.771843 3.099652 1.805612 3.123712 11 12 13 14 15 11 H 0.000000 12 H 2.369700 0.000000 13 H 3.858935 3.097722 0.000000 14 H 3.097719 3.858936 2.234688 0.000000 15 H 4.328012 3.577556 2.959377 3.794189 0.000000 16 H 3.575027 4.332101 3.791268 2.961701 2.514895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773874 2.0954786 1.5625936 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571735457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330106600E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246935 0.000000297 0.000051229 2 6 0.000091222 0.000000144 -0.000068356 3 6 -0.000320401 -0.000001936 0.000021006 4 6 -0.000319833 0.000000418 0.000021864 5 6 0.000093749 0.000000373 -0.000066489 6 6 0.000242657 0.000000776 0.000047603 7 1 0.000008534 -0.000000020 -0.000005031 8 1 -0.000074694 0.000000854 -0.000062852 9 1 -0.000074598 -0.000001131 -0.000062716 10 1 0.000008212 0.000000066 -0.000005329 11 1 0.000031539 0.000000036 0.000012609 12 1 0.000032936 0.000000106 0.000013792 13 1 -0.000004227 -0.000000184 -0.000014972 14 1 -0.000002956 0.000000181 -0.000013921 15 1 0.000020409 0.000001247 0.000065707 16 1 0.000020516 -0.000001228 0.000065856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320401 RMS 0.000089956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006265006 Magnitude of analytic gradient = 0.0006232329 Magnitude of difference = 0.0000093188 Angle between gradients (degrees)= 0.8002 Pt 61 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872835053 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18796 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496081 -0.730918 -0.226552 2 6 0 0.830052 -1.503439 0.635451 3 6 0 -2.213713 -0.668551 -0.423718 4 6 0 -2.216943 0.658849 -0.422700 5 6 0 0.824100 1.507152 0.635612 6 6 0 1.491777 0.737362 -0.227555 7 1 0 0.861078 -2.582700 0.606051 8 1 0 -2.941478 -1.269063 0.105526 9 1 0 -2.947618 1.254995 0.107465 10 1 0 0.848781 2.586535 0.604716 11 1 0 2.101300 1.189316 -1.016299 12 1 0 2.110744 -1.180359 -1.012749 13 1 0 0.205622 -1.116845 1.429263 14 1 0 0.204603 1.118007 1.432020 15 1 0 -1.476528 -1.259977 -0.953537 16 1 0 -1.482634 1.254670 -0.951591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335452 0.000000 3 C 3.715553 3.329172 0.000000 4 C 3.969442 3.883214 1.327404 0.000000 5 C 2.490751 3.010596 3.883835 3.329803 0.000000 6 C 1.468287 2.490752 3.968089 3.714680 1.335449 7 H 2.127334 1.080107 3.765466 4.586958 4.090125 8 H 4.482388 3.815782 1.081830 2.126221 4.708284 9 H 4.878717 4.707284 2.126217 1.081827 3.816855 10 H 3.480732 4.090132 4.586080 3.764336 1.080107 11 H 2.162704 3.405184 4.735204 4.391011 2.112124 12 H 1.094493 2.112135 4.394296 4.739169 3.405181 13 H 2.134466 1.081437 3.080209 3.528693 2.810295 14 H 2.799517 2.810282 3.533243 3.084591 1.081423 15 H 3.105610 2.811489 1.083483 2.124122 3.933865 16 H 3.652531 3.933749 2.124124 1.083485 2.811402 6 7 8 9 10 6 C 0.000000 7 H 3.480731 0.000000 8 H 4.877543 4.054084 0.000000 9 H 4.482010 5.429794 2.524066 0.000000 10 H 2.127336 5.169249 5.429631 4.053752 0.000000 11 H 1.094486 4.289321 5.721165 5.172885 2.479660 12 H 2.162708 2.479665 5.175263 5.724758 4.289316 13 H 2.799522 1.804448 3.417555 4.161213 3.848188 14 H 2.134454 3.848170 4.165995 3.421946 1.804431 15 H 3.650651 3.105852 1.807699 3.100793 4.757192 16 H 3.104667 4.758639 3.100798 1.807699 3.103458 11 12 13 14 15 11 H 0.000000 12 H 2.369697 0.000000 13 H 3.859112 3.097894 0.000000 14 H 3.097872 3.859113 2.234853 0.000000 15 H 4.336339 3.588644 2.920249 3.764558 0.000000 16 H 3.585114 4.341137 3.760685 2.923533 2.514656 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889166 2.0697520 1.5465799 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063350579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 0.000001 0.000295 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726171172E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214853 -0.000020225 0.000065417 2 6 0.000105630 0.000023575 -0.000076826 3 6 -0.000306379 -0.000273607 0.000019661 4 6 -0.000306022 0.000272159 0.000020751 5 6 0.000107815 -0.000020337 -0.000073220 6 6 0.000210724 0.000018028 0.000059065 7 1 0.000008428 0.000001519 -0.000004185 8 1 0.000260281 0.000188365 -0.000297387 9 1 0.000260619 -0.000185692 -0.000296904 10 1 0.000008242 -0.000001227 -0.000004841 11 1 0.000018607 -0.000002921 0.000023530 12 1 0.000018119 0.000004216 0.000027857 13 1 0.000009625 -0.000003197 -0.000027339 14 1 0.000008882 0.000002333 -0.000023182 15 1 -0.000309834 0.000178971 0.000293466 16 1 -0.000309591 -0.000181958 0.000294137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309834 RMS 0.000163738 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587778842 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495560 -0.730920 -0.226770 2 6 0 0.829996 -1.503440 0.635548 3 6 0 -2.213173 -0.668550 -0.423609 4 6 0 -2.216403 0.658850 -0.422591 5 6 0 0.824037 1.507153 0.635704 6 6 0 1.491268 0.737361 -0.227766 7 1 0 0.860978 -2.582702 0.606112 8 1 0 -2.941775 -1.269047 0.102837 9 1 0 -2.947917 1.254985 0.104775 10 1 0 0.848691 2.586537 0.604783 11 1 0 2.100376 1.189316 -1.016796 12 1 0 2.109773 -1.180363 -1.013273 13 1 0 0.206053 -1.116848 1.429703 14 1 0 0.204991 1.118012 1.432433 15 1 0 -1.475177 -1.259968 -0.950689 16 1 0 -1.481284 1.254658 -0.948742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 C 3.714476 3.328623 0.000000 4 C 3.968435 3.882744 1.327404 0.000000 5 C 2.490738 3.010598 3.883358 3.329246 0.000000 6 C 1.468288 2.490739 3.967093 3.713617 1.335424 7 H 2.127319 1.080108 3.764931 4.586520 4.090129 8 H 4.481982 3.816409 1.081019 2.125800 4.708775 9 H 4.878342 4.707786 2.125800 1.081019 3.817473 10 H 3.480724 4.090135 4.585651 3.763812 1.080109 11 H 2.162694 3.405149 4.733945 4.389653 2.112065 12 H 1.094461 2.112065 4.392894 4.737870 3.405141 13 H 2.134402 1.081406 3.080323 3.528795 2.810288 14 H 2.799477 2.810279 3.533301 3.084655 1.081399 15 H 3.103100 2.808781 1.082694 2.123715 3.931919 16 H 3.650392 3.931805 2.123713 1.082692 2.808687 6 7 8 9 10 6 C 0.000000 7 H 3.480724 0.000000 8 H 4.877175 4.054615 0.000000 9 H 4.481615 5.430180 2.524039 0.000000 10 H 2.127321 5.169254 5.430019 4.054290 0.000000 11 H 1.094460 4.289296 5.720175 5.171797 2.479609 12 H 2.162692 2.479608 5.174138 5.723738 4.289285 13 H 2.799477 1.804427 3.419438 4.162757 3.848186 14 H 2.134400 3.848170 4.167495 3.423779 1.804417 15 H 3.648526 3.103365 1.805798 3.099669 4.755571 16 H 3.102171 4.757005 3.099668 1.805799 3.100987 11 12 13 14 15 11 H 0.000000 12 H 2.369700 0.000000 13 H 3.859042 3.097792 0.000000 14 H 3.097788 3.859041 2.234862 0.000000 15 H 4.334505 3.586380 2.917753 3.762582 0.000000 16 H 3.582902 4.339260 3.758743 2.920991 2.514634 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890395 2.0707156 1.5470999 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196148314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710671171E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229310 0.000000274 0.000047909 2 6 0.000097166 0.000000195 -0.000055273 3 6 -0.000309886 -0.000002028 0.000011095 4 6 -0.000308941 0.000000500 0.000012531 5 6 0.000100264 0.000000419 -0.000053056 6 6 0.000223956 0.000000705 0.000043302 7 1 0.000008947 -0.000000012 -0.000004011 8 1 -0.000064998 0.000000928 -0.000057875 9 1 -0.000064842 -0.000001160 -0.000057646 10 1 0.000008540 0.000000066 -0.000004402 11 1 0.000027902 0.000000034 0.000010760 12 1 0.000029643 0.000000087 0.000012250 13 1 -0.000001888 -0.000000170 -0.000012580 14 1 -0.000000312 0.000000189 -0.000011273 15 1 0.000012485 0.000001185 0.000059010 16 1 0.000012656 -0.000001212 0.000059258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309886 RMS 0.000085251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005934201 Magnitude of analytic gradient = 0.0005906352 Magnitude of difference = 0.0000087713 Angle between gradients (degrees)= 0.8050 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868849113 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44896 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507872 -0.730898 -0.224105 2 6 0 0.835388 -1.503428 0.632843 3 6 0 -2.229982 -0.668586 -0.423369 4 6 0 -2.233147 0.658801 -0.422252 5 6 0 0.829626 1.507177 0.633135 6 6 0 1.503239 0.737393 -0.225390 7 1 0 0.866916 -2.582704 0.603842 8 1 0 -2.980724 -1.269142 0.072532 9 1 0 -2.986741 1.254928 0.074657 10 1 0 0.854321 2.586578 0.602217 11 1 0 2.117923 1.189350 -1.010131 12 1 0 2.128649 -1.180328 -1.005506 13 1 0 0.205045 -1.116921 1.422038 14 1 0 0.205186 1.118106 1.425733 15 1 0 -1.470102 -1.259881 -0.920245 16 1 0 -1.476076 1.254552 -0.918100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335439 0.000000 3 C 3.743680 3.347989 0.000000 4 C 3.995716 3.899277 1.327391 0.000000 5 C 2.490755 3.010610 3.900172 3.348755 0.000000 6 C 1.468299 2.490757 3.994110 3.742394 1.335436 7 H 2.127324 1.080126 3.782827 4.601153 4.090155 8 H 4.530474 3.864135 1.081757 2.126182 4.747735 9 H 4.922836 4.746448 2.126175 1.081753 3.865253 10 H 3.480745 4.090164 4.600091 3.781311 1.080126 11 H 2.162719 3.405189 4.764504 4.422544 2.112119 12 H 1.094504 2.112133 4.427011 4.769470 3.405185 13 H 2.134516 1.081457 3.088022 3.535445 2.810402 14 H 2.799603 2.810386 3.541396 3.093780 1.081440 15 H 3.103670 2.790462 1.083482 2.124047 3.918973 16 H 3.650697 3.918512 2.124051 1.083485 2.790414 6 7 8 9 10 6 C 0.000000 7 H 3.480744 0.000000 8 H 4.921470 4.100251 0.000000 9 H 4.529657 5.464259 2.524079 0.000000 10 H 2.127326 5.169297 5.463946 4.099434 0.000000 11 H 1.094495 4.289327 5.763033 5.219067 2.479638 12 H 2.162723 2.479643 5.222619 5.767533 4.289320 13 H 2.799609 1.804449 3.463157 4.198642 3.848320 14 H 2.134501 3.848296 4.204774 3.468792 1.804429 15 H 3.648656 3.087775 1.807670 3.100692 4.745111 16 H 3.102196 4.746625 3.100701 1.807671 3.084867 11 12 13 14 15 11 H 0.000000 12 H 2.369707 0.000000 13 H 3.859202 3.097942 0.000000 14 H 3.097915 3.859201 2.235030 0.000000 15 H 4.345197 3.600640 2.883200 3.736981 0.000000 16 H 3.595768 4.350899 3.731795 2.887700 2.514441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997111 2.0441167 1.5307051 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4585662421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000001 0.000270 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157164317E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197755 -0.000016908 0.000058528 2 6 0.000107885 0.000019777 -0.000060464 3 6 -0.000293399 -0.000246287 0.000009367 4 6 -0.000291830 0.000244816 0.000010892 5 6 0.000110591 -0.000015815 -0.000056052 6 6 0.000192502 0.000013907 0.000050448 7 1 0.000008722 0.000001311 -0.000003112 8 1 0.000246453 0.000169877 -0.000254440 9 1 0.000246246 -0.000166692 -0.000253503 10 1 0.000008473 -0.000000973 -0.000003953 11 1 0.000016978 -0.000002086 0.000018429 12 1 0.000016432 0.000003644 0.000023814 13 1 0.000009869 -0.000002675 -0.000022568 14 1 0.000009024 0.000001634 -0.000017444 15 1 -0.000292683 0.000160295 0.000249445 16 1 -0.000293019 -0.000163828 0.000250611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293399 RMS 0.000148936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573374707 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507400 -0.730900 -0.224311 2 6 0 0.835325 -1.503430 0.632920 3 6 0 -2.229480 -0.668585 -0.423253 4 6 0 -2.232646 0.658802 -0.422136 5 6 0 0.829553 1.507179 0.633207 6 6 0 1.502782 0.737392 -0.225587 7 1 0 0.866808 -2.582707 0.603881 8 1 0 -2.980998 -1.269126 0.069892 9 1 0 -2.987017 1.254921 0.072017 10 1 0 0.854227 2.586581 0.602265 11 1 0 2.117108 1.189349 -1.010582 12 1 0 2.127775 -1.180330 -1.005992 13 1 0 0.205420 -1.116927 1.422432 14 1 0 0.205506 1.118113 1.426093 15 1 0 -1.468850 -1.259877 -0.917431 16 1 0 -1.474824 1.254542 -0.915284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335415 0.000000 3 C 3.742691 3.347461 0.000000 4 C 3.994790 3.898825 1.327392 0.000000 5 C 2.490744 3.010615 3.899711 3.348217 0.000000 6 C 1.468300 2.490747 3.993197 3.741421 1.335416 7 H 2.127311 1.080127 3.782310 4.600730 4.090161 8 H 4.530117 3.864741 1.081027 2.125801 4.748210 9 H 4.922507 4.746937 2.125801 1.081027 3.865848 10 H 3.480738 4.090170 4.599679 3.780808 1.080127 11 H 2.162712 3.405162 4.763371 4.421324 2.112074 12 H 1.094477 2.112074 4.425736 4.768288 3.405152 13 H 2.134463 1.081432 3.088090 3.535507 2.810400 14 H 2.799573 2.810389 3.541402 3.093784 1.081423 15 H 3.101338 2.787853 1.082773 2.123684 3.917108 16 H 3.648710 3.916649 2.123681 1.082772 2.787796 6 7 8 9 10 6 C 0.000000 7 H 3.480739 0.000000 8 H 4.921149 4.100763 0.000000 9 H 4.529315 5.464636 2.524055 0.000000 10 H 2.127313 5.169304 5.464325 4.099956 0.000000 11 H 1.094476 4.289307 5.762136 5.218085 2.479597 12 H 2.162709 2.479595 5.221588 5.766598 4.289293 13 H 2.799574 1.804432 3.464937 4.200111 3.848323 14 H 2.134460 3.848302 4.206186 3.470510 1.804419 15 H 3.646687 3.085380 1.805958 3.099685 4.743564 16 H 3.099881 4.745060 3.099683 1.805960 3.082493 11 12 13 14 15 11 H 0.000000 12 H 2.369708 0.000000 13 H 3.859147 3.097856 0.000000 14 H 3.097851 3.859145 2.235043 0.000000 15 H 4.343556 3.598594 2.880724 3.735025 0.000000 16 H 3.593787 4.349202 3.729880 2.885164 2.514428 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998415 2.0449959 1.5311784 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707826215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144615659E-01 A.U. after 9 cycles NFock= 8 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 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209933 0.000000263 0.000043942 2 6 0.000101595 0.000000319 -0.000041838 3 6 -0.000296270 -0.000002022 0.000001351 4 6 -0.000294790 0.000000450 0.000003617 5 6 0.000105496 0.000000432 -0.000039153 6 6 0.000203132 0.000000618 0.000038010 7 1 0.000009277 0.000000002 -0.000002915 8 1 -0.000055894 0.000000911 -0.000051857 9 1 -0.000055650 -0.000001099 -0.000051494 10 1 0.000008758 0.000000063 -0.000003432 11 1 0.000024026 0.000000032 0.000008712 12 1 0.000026237 0.000000064 0.000010614 13 1 0.000000257 -0.000000136 -0.000010148 14 1 0.000002254 0.000000184 -0.000008497 15 1 0.000005691 0.000001048 0.000051351 16 1 0.000005949 -0.000001129 0.000051739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296270 RMS 0.000079962 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560843 Magnitude of analytic gradient = 0.0005539921 Magnitude of difference = 0.0000076763 Angle between gradients (degrees)= 0.7624 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854438405 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.70994 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519693 -0.730878 -0.221651 2 6 0 0.841443 -1.503406 0.630722 3 6 0 -2.246993 -0.668629 -0.423513 4 6 0 -2.250048 0.658748 -0.422229 5 6 0 0.835950 1.507204 0.631194 6 6 0 1.514593 0.737423 -0.223343 7 1 0 0.873513 -2.582696 0.602159 8 1 0 -3.018053 -1.269207 0.039974 9 1 0 -3.023862 1.254862 0.042416 10 1 0 0.860496 2.586622 0.600109 11 1 0 2.133473 1.189381 -1.004791 12 1 0 2.146018 -1.180305 -0.998628 13 1 0 0.205765 -1.116982 1.415688 14 1 0 0.207551 1.118216 1.420711 15 1 0 -1.467097 -1.259831 -0.888428 16 1 0 -1.472851 1.254438 -0.885949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335426 0.000000 3 C 3.772605 3.368486 0.000000 4 C 4.022716 3.916750 1.327381 0.000000 5 C 2.490755 3.010615 3.918060 3.369416 0.000000 6 C 1.468312 2.490758 4.020769 3.770712 1.335422 7 H 2.127308 1.080144 3.801738 4.616597 4.090175 8 H 4.577050 3.911463 1.081688 2.126141 4.786579 9 H 4.965560 4.784844 2.126131 1.081682 3.912606 10 H 3.480752 4.090187 4.615295 3.799652 1.080144 11 H 2.162737 3.405194 4.793597 4.453786 2.112114 12 H 1.094515 2.112130 4.459946 4.799974 3.405188 13 H 2.134563 1.081471 3.098339 3.544316 2.810500 14 H 2.799682 2.810481 3.552290 3.106016 1.081450 15 H 3.105688 2.774257 1.083469 2.123982 3.907654 16 H 3.652135 3.906655 2.123989 1.083475 2.774198 6 7 8 9 10 6 C 0.000000 7 H 3.480751 0.000000 8 H 4.963948 4.145551 0.000000 9 H 4.575581 5.498154 2.524077 0.000000 10 H 2.127311 5.169334 5.497664 4.144013 0.000000 11 H 1.094504 4.289329 5.802966 5.262987 2.479608 12 H 2.162741 2.479614 5.268229 5.808741 4.289321 13 H 2.799691 1.804448 3.508385 4.235801 3.848444 14 H 2.134543 3.848413 4.243907 3.515736 1.804422 15 H 3.649909 3.074130 1.807618 3.100592 4.735888 16 H 3.103413 4.737455 3.100608 1.807622 3.070438 11 12 13 14 15 11 H 0.000000 12 H 2.369728 0.000000 13 H 3.859285 3.097985 0.000000 14 H 3.097951 3.859282 2.235204 0.000000 15 H 4.356178 3.615670 2.850934 3.713715 0.000000 16 H 3.608868 4.363128 3.706604 2.857094 2.514277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094908 2.0176852 1.5144992 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999553624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000002 0.000243 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642493874E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179608 -0.000013661 0.000051330 2 6 0.000106994 0.000016092 -0.000045221 3 6 -0.000276170 -0.000219620 0.000000393 4 6 -0.000272892 0.000218072 0.000002572 5 6 0.000110544 -0.000011185 -0.000039675 6 6 0.000172709 0.000009669 0.000040851 7 1 0.000008797 0.000001126 -0.000002048 8 1 0.000229467 0.000151841 -0.000215217 9 1 0.000228466 -0.000147839 -0.000213664 10 1 0.000008456 -0.000000729 -0.000003139 11 1 0.000015314 -0.000001265 0.000013257 12 1 0.000014776 0.000003152 0.000020045 13 1 0.000009736 -0.000002239 -0.000018315 14 1 0.000008845 0.000000983 -0.000011914 15 1 -0.000271739 0.000142100 0.000209461 16 1 -0.000272909 -0.000146497 0.000211284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276170 RMS 0.000134084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542606907 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519274 -0.730879 -0.221840 2 6 0 0.841378 -1.503409 0.630783 3 6 0 -2.246540 -0.668628 -0.423396 4 6 0 -2.249596 0.658749 -0.422113 5 6 0 0.835873 1.507207 0.631248 6 6 0 1.514193 0.737423 -0.223520 7 1 0 0.873404 -2.582700 0.602179 8 1 0 -3.018294 -1.269190 0.037429 9 1 0 -3.024105 1.254859 0.039871 10 1 0 0.860404 2.586626 0.600141 11 1 0 2.132776 1.189380 -1.005186 12 1 0 2.145246 -1.180307 -0.999070 13 1 0 0.206088 -1.116989 1.416035 14 1 0 0.207803 1.118225 1.421014 15 1 0 -1.465972 -1.259833 -0.885703 16 1 0 -1.471727 1.254429 -0.883221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 3.771718 3.367995 0.000000 4 C 4.021885 3.916330 1.327381 0.000000 5 C 2.490748 3.010621 3.917627 3.368912 0.000000 6 C 1.468312 2.490751 4.019955 3.769846 1.335408 7 H 2.127298 1.080145 3.801253 4.616200 4.090183 8 H 4.576738 3.912032 1.081036 2.125800 4.787025 9 H 4.965274 4.785309 2.125800 1.081036 3.913162 10 H 3.480747 4.090194 4.614911 3.799185 1.080145 11 H 2.162732 3.405175 4.792607 4.452722 2.112082 12 H 1.094492 2.112082 4.458812 4.798922 3.405162 13 H 2.134519 1.081450 3.098373 3.544350 2.810503 14 H 2.799663 2.810489 3.552252 3.105969 1.081439 15 H 3.103578 2.771808 1.082838 2.123662 3.905911 16 H 3.650338 3.904912 2.123658 1.082837 2.771738 6 7 8 9 10 6 C 0.000000 7 H 3.480748 0.000000 8 H 4.963671 4.146031 0.000000 9 H 4.575289 5.498511 2.524056 0.000000 10 H 2.127301 5.169343 5.498023 4.144504 0.000000 11 H 1.094492 4.289315 5.802167 5.262116 2.479577 12 H 2.162728 2.479574 5.267294 5.807893 4.289298 13 H 2.799665 1.804434 3.510037 4.237173 3.848451 14 H 2.134516 3.848424 4.245205 3.517308 1.804417 15 H 3.648136 3.071881 1.806092 3.099700 4.734448 16 H 3.101326 4.735992 3.099697 1.806094 3.068215 11 12 13 14 15 11 H 0.000000 12 H 2.369727 0.000000 13 H 3.859246 3.097915 0.000000 14 H 3.097908 3.859242 2.235220 0.000000 15 H 4.354756 3.613872 2.848540 3.711822 0.000000 16 H 3.607153 4.361635 3.704763 2.854624 2.514270 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096248 2.0184660 1.5149185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109635240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632449075E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189411 0.000000256 0.000039645 2 6 0.000102755 0.000000483 -0.000029735 3 6 -0.000278363 -0.000001980 -0.000006814 4 6 -0.000276132 0.000000304 -0.000003386 5 6 0.000107865 0.000000460 -0.000026360 6 6 0.000180554 0.000000529 0.000031839 7 1 0.000009397 0.000000020 -0.000001870 8 1 -0.000047828 0.000000845 -0.000045896 9 1 -0.000047463 -0.000000986 -0.000045345 10 1 0.000008724 0.000000061 -0.000002563 11 1 0.000020072 0.000000024 0.000006592 12 1 0.000022955 0.000000043 0.000009081 13 1 0.000001885 -0.000000092 -0.000007979 14 1 0.000004493 0.000000179 -0.000005835 15 1 0.000000648 0.000000879 0.000044022 16 1 0.000001028 -0.000001025 0.000044603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278363 RMS 0.000073968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005139264 Magnitude of analytic gradient = 0.0005124630 Magnitude of difference = 0.0000064935 Angle between gradients (degrees)= 0.7063 Pt 64 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847547789 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97097 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531493 -0.730858 -0.219192 2 6 0 0.848130 -1.503369 0.629082 3 6 0 -2.264616 -0.668683 -0.424144 4 6 0 -2.267488 0.658685 -0.422582 5 6 0 0.843039 1.507237 0.629813 6 6 0 1.525704 0.737453 -0.221490 7 1 0 0.880852 -2.582671 0.601057 8 1 0 -3.053725 -1.269257 0.007775 9 1 0 -3.059187 1.254803 0.010744 10 1 0 0.867216 2.586670 0.598365 11 1 0 2.147673 1.189403 -1.000498 12 1 0 2.162905 -1.180293 -0.992053 13 1 0 0.207580 -1.117018 1.410127 14 1 0 0.211803 1.118343 1.417114 15 1 0 -1.467009 -1.259834 -0.858015 16 1 0 -1.472401 1.254312 -0.854981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335413 0.000000 3 C 3.802146 3.390453 0.000000 4 C 4.050242 3.935423 1.327372 0.000000 5 C 2.490752 3.010610 3.937381 3.391601 0.000000 6 C 1.468324 2.490755 4.047816 3.799336 1.335409 7 H 2.127288 1.080161 3.822087 4.633171 4.090183 8 H 4.622295 3.957941 1.081636 2.126108 4.824999 9 H 5.007001 4.822549 2.126092 1.081626 3.959083 10 H 3.480755 4.090199 4.631546 3.819140 1.080162 11 H 2.162757 3.405197 4.822132 4.484339 2.112109 12 H 1.094526 2.112130 4.493018 4.830582 3.405189 13 H 2.134607 1.081481 3.110837 3.554984 2.810590 14 H 2.799755 2.810566 3.565998 3.121322 1.081453 15 H 3.111097 2.762360 1.083458 2.123932 3.899568 16 H 3.656297 3.897706 2.123943 1.083469 2.762218 6 7 8 9 10 6 C 0.000000 7 H 3.480752 0.000000 8 H 5.005059 4.190219 0.000000 9 H 4.619828 5.531598 2.524067 0.000000 10 H 2.127293 5.169360 5.530890 4.187578 0.000000 11 H 1.094513 4.289330 5.840904 5.304553 2.479575 12 H 2.162762 2.479581 5.312325 5.848550 4.289318 13 H 2.799766 1.804446 3.553291 4.272654 3.848557 14 H 2.134582 3.848517 4.283753 3.563127 1.804412 15 H 3.653854 3.064512 1.807581 3.100512 4.729190 16 H 3.107586 4.730780 3.100537 1.807587 3.059608 11 12 13 14 15 11 H 0.000000 12 H 2.369760 0.000000 13 H 3.859359 3.098026 0.000000 14 H 3.097982 3.859354 2.235377 0.000000 15 H 4.368637 3.633258 2.822961 3.694638 0.000000 16 H 3.623579 4.377390 3.684598 2.831510 2.514154 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182139 1.9907472 1.4981130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1323091395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000003 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181066049E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.44D-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=2.13D-09 Max=1.49D-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 0.000161022 -0.000010915 0.000044650 2 6 0.000102636 0.000013002 -0.000032431 3 6 -0.000255127 -0.000198173 -0.000006441 4 6 -0.000249353 0.000196454 -0.000003287 5 6 0.000107579 -0.000006805 -0.000025197 6 6 0.000151592 0.000005649 0.000030672 7 1 0.000008623 0.000001007 -0.000001041 8 1 0.000215816 0.000137605 -0.000183529 9 1 0.000213625 -0.000132240 -0.000181119 10 1 0.000008135 -0.000000535 -0.000002488 11 1 0.000013476 -0.000000543 0.000008331 12 1 0.000013076 0.000002860 0.000017065 13 1 0.000009346 -0.000001966 -0.000015059 14 1 0.000008528 0.000000441 -0.000006891 15 1 -0.000253276 0.000127211 0.000177013 16 1 -0.000255696 -0.000133050 0.000179752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255696 RMS 0.000121164 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579464551 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531116 -0.730859 -0.219368 2 6 0 0.848066 -1.503373 0.629132 3 6 0 -2.264203 -0.668682 -0.424029 4 6 0 -2.267078 0.658686 -0.422468 5 6 0 0.842958 1.507241 0.629853 6 6 0 1.525353 0.737452 -0.221649 7 1 0 0.880742 -2.582676 0.601063 8 1 0 -3.053920 -1.269237 0.005323 9 1 0 -3.059385 1.254804 0.008292 10 1 0 0.867128 2.586675 0.598386 11 1 0 2.147078 1.189401 -1.000844 12 1 0 2.162209 -1.180293 -0.992463 13 1 0 0.207868 -1.117027 1.410442 14 1 0 0.211994 1.118354 1.417368 15 1 0 -1.466008 -1.259842 -0.855384 16 1 0 -1.471403 1.254302 -0.852347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335398 0.000000 3 C 3.801342 3.389997 0.000000 4 C 4.049489 3.935033 1.327373 0.000000 5 C 2.490748 3.010619 3.936974 3.391128 0.000000 6 C 1.468324 2.490752 4.047086 3.798561 1.335400 7 H 2.127280 1.080162 3.821631 4.632797 4.090193 8 H 4.622001 3.958465 1.081046 2.125797 4.825404 9 H 5.006734 4.822982 2.125797 1.081046 3.959589 10 H 3.480751 4.090208 4.631190 3.818708 1.080163 11 H 2.162755 3.405185 4.821265 4.483408 2.112090 12 H 1.094507 2.112089 4.491992 4.829630 3.405168 13 H 2.134571 1.081463 3.110857 3.555007 2.810595 14 H 2.799745 2.810579 3.565922 3.121232 1.081447 15 H 3.109195 2.760078 1.082891 2.123647 3.897948 16 H 3.654675 3.896086 2.123642 1.082891 2.759921 6 7 8 9 10 6 C 0.000000 7 H 3.480751 0.000000 8 H 5.004803 4.190655 0.000000 9 H 4.619561 5.531928 2.524049 0.000000 10 H 2.127285 5.169369 5.531220 4.188030 0.000000 11 H 1.094506 4.289321 5.840176 5.303762 2.479553 12 H 2.162750 2.479548 5.311449 5.847756 4.289299 13 H 2.799747 1.804433 3.554825 4.273938 3.848567 14 H 2.134566 3.848532 4.284934 3.564552 1.804411 15 H 3.652265 3.062411 1.806203 3.099714 4.727860 16 H 3.105714 4.729417 3.099710 1.806208 3.057544 11 12 13 14 15 11 H 0.000000 12 H 2.369757 0.000000 13 H 3.859333 3.097968 0.000000 14 H 3.097958 3.859326 2.235396 0.000000 15 H 4.367418 3.631677 2.820677 3.692818 0.000000 16 H 3.622109 4.376074 3.682848 2.829119 2.514151 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183444 1.9914441 1.4984873 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1422745956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714172788059E-01 A.U. after 9 cycles NFock= 8 Conv=0.57D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168685 0.000000258 0.000035513 2 6 0.000100149 0.000000669 -0.000019821 3 6 -0.000256544 -0.000001996 -0.000012968 4 6 -0.000253216 0.000000108 -0.000007881 5 6 0.000107138 0.000000561 -0.000015366 6 6 0.000156757 0.000000445 0.000024910 7 1 0.000009286 0.000000041 -0.000000930 8 1 -0.000040825 0.000000788 -0.000040643 9 1 -0.000040286 -0.000000872 -0.000039826 10 1 0.000008389 0.000000065 -0.000001882 11 1 0.000016109 0.000000009 0.000004447 12 1 0.000020003 0.000000026 0.000007814 13 1 0.000002839 -0.000000048 -0.000006258 14 1 0.000006373 0.000000185 -0.000003369 15 1 -0.000002708 0.000000719 0.000037701 16 1 -0.000002148 -0.000000958 0.000038560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256544 RMS 0.000067340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004675772 Magnitude of analytic gradient = 0.0004665475 Magnitude of difference = 0.0000055819 Angle between gradients (degrees)= 0.6730 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.859541206 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23206 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543252 -0.730835 -0.216699 2 6 0 0.855309 -1.503312 0.627879 3 6 0 -2.282694 -0.668757 -0.425247 4 6 0 -2.285260 0.658605 -0.423221 5 6 0 0.850852 1.507285 0.629006 6 6 0 1.536396 0.737481 -0.219944 7 1 0 0.888914 -2.582622 0.600602 8 1 0 -3.088030 -1.269284 -0.024408 9 1 0 -3.092909 1.254760 -0.020558 10 1 0 0.874331 2.586732 0.596898 11 1 0 2.160112 1.189406 -0.997581 12 1 0 2.179517 -1.180291 -0.985575 13 1 0 0.210114 -1.117022 1.405129 14 1 0 0.218134 1.118506 1.415169 15 1 0 -1.469281 -1.259910 -0.828698 16 1 0 -1.474069 1.254143 -0.824743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335402 0.000000 3 C 3.832129 3.413593 0.000000 4 C 4.078075 3.954980 1.327366 0.000000 5 C 2.490746 3.010600 3.957995 3.415060 0.000000 6 C 1.468336 2.490750 4.074936 3.827870 1.335397 7 H 2.127265 1.080178 3.843741 4.650714 4.090183 8 H 4.666441 4.003769 1.081605 2.126087 4.863237 9 H 5.047281 4.859615 2.126062 1.081589 4.004866 10 H 3.480754 4.090205 4.648634 3.839444 1.080179 11 H 2.162780 3.405196 4.849625 4.513643 2.112106 12 H 1.094538 2.112133 4.526253 4.861277 3.405185 13 H 2.134649 1.081487 3.124949 3.566876 2.810677 14 H 2.799820 2.810648 3.582677 3.139771 1.081450 15 H 3.119266 2.754012 1.083456 2.123896 3.894264 16 H 3.662524 3.890972 2.123915 1.083474 2.753675 6 7 8 9 10 6 C 0.000000 7 H 3.480750 0.000000 8 H 5.044864 4.234569 0.000000 9 H 4.662380 5.564733 2.524052 0.000000 10 H 2.127272 5.169376 5.563738 4.230176 0.000000 11 H 1.094522 4.289328 5.876667 5.343508 2.479539 12 H 2.162787 2.479546 5.355260 5.887207 4.289311 13 H 2.799834 1.804443 3.597848 4.309048 3.848664 14 H 2.134617 3.848612 4.324886 3.611493 1.804397 15 H 3.659815 3.058357 1.807572 3.100455 4.724563 16 H 3.113778 4.726104 3.100498 1.807583 3.051531 11 12 13 14 15 11 H 0.000000 12 H 2.369807 0.000000 13 H 3.859420 3.098067 0.000000 14 H 3.098010 3.859412 2.235565 0.000000 15 H 4.381800 3.653037 2.798351 3.679561 0.000000 16 H 3.638864 4.393293 3.664864 2.810543 2.514061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1258985 1.9636332 1.4817139 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9581436996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= -0.000392 -0.000001 -0.000052 Rot= 1.000000 0.000004 0.000198 -0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770810914E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-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 0.000142907 -0.000008876 0.000039256 2 6 0.000095149 0.000010831 -0.000022574 3 6 -0.000231789 -0.000183559 -0.000011246 4 6 -0.000222054 0.000181508 -0.000006596 5 6 0.000102443 -0.000002828 -0.000012713 6 6 0.000129355 0.000001953 0.000019922 7 1 0.000008236 0.000001033 -0.000000050 8 1 0.000208854 0.000128578 -0.000159783 9 1 0.000204722 -0.000120837 -0.000156084 10 1 0.000007503 -0.000000469 -0.000002022 11 1 0.000011228 -0.000000039 0.000003799 12 1 0.000011268 0.000002918 0.000015337 13 1 0.000008878 -0.000001950 -0.000013183 14 1 0.000008413 0.000000097 -0.000002508 15 1 -0.000240319 0.000116377 0.000152163 16 1 -0.000244793 -0.000124739 0.000156283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244793 RMS 0.000110985 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000384 at pt 40 Maximum DWI gradient std dev = 0.574623676 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542895 -0.730835 -0.216871 2 6 0 0.855247 -1.503317 0.627924 3 6 0 -2.282304 -0.668756 -0.425133 4 6 0 -2.284872 0.658606 -0.423108 5 6 0 0.850765 1.507290 0.629035 6 6 0 1.536077 0.737481 -0.220089 7 1 0 0.888798 -2.582628 0.600598 8 1 0 -3.088173 -1.269259 -0.026818 9 1 0 -3.093056 1.254769 -0.022968 10 1 0 0.874248 2.586737 0.596918 11 1 0 2.159597 1.189403 -0.997883 12 1 0 2.178849 -1.180289 -0.985980 13 1 0 0.210393 -1.117033 1.405437 14 1 0 0.218269 1.118518 1.415380 15 1 0 -1.468373 -1.259925 -0.826108 16 1 0 -1.473165 1.254128 -0.822150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335390 0.000000 3 C 3.831367 3.413158 0.000000 4 C 4.077362 3.954608 1.327366 0.000000 5 C 2.490745 3.010611 3.957596 3.414599 0.000000 6 C 1.468336 2.490749 4.074258 3.827152 1.335392 7 H 2.127260 1.080178 3.843295 4.650349 4.090194 8 H 4.666135 4.004252 1.081057 2.125794 4.863599 9 H 5.047006 4.860020 2.125795 1.081057 4.005321 10 H 3.480751 4.090215 4.648294 3.839034 1.080180 11 H 2.162780 3.405190 4.848843 4.512806 2.112098 12 H 1.094521 2.112098 4.525274 4.860367 3.405168 13 H 2.134618 1.081471 3.124977 3.566906 2.810685 14 H 2.799818 2.810666 3.582555 3.139629 1.081449 15 H 3.117506 2.751847 1.082933 2.123638 3.892727 16 H 3.661019 3.889437 2.123631 1.082935 2.751487 6 7 8 9 10 6 C 0.000000 7 H 3.480750 0.000000 8 H 5.044606 4.234960 0.000000 9 H 4.662115 5.565034 2.524036 0.000000 10 H 2.127267 5.169387 5.564039 4.230590 0.000000 11 H 1.094520 4.289323 5.875975 5.342761 2.479527 12 H 2.162773 2.479519 5.354384 5.886416 4.289294 13 H 2.799821 1.804430 3.599315 4.310286 3.848678 14 H 2.134611 3.848631 4.325965 3.612794 1.804399 15 H 3.658362 3.056352 1.806295 3.099728 4.723313 16 H 3.112064 4.724804 3.099723 1.806305 3.049582 11 12 13 14 15 11 H 0.000000 12 H 2.369801 0.000000 13 H 3.859403 3.098015 0.000000 14 H 3.098002 3.859394 2.235587 0.000000 15 H 4.380740 3.651594 2.796153 3.677774 0.000000 16 H 3.637586 4.392088 3.663184 2.808181 2.514060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260212 1.9642789 1.4820620 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9674389271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\ch IRC pm6.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763613112E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148818 0.000000276 0.000032151 2 6 0.000094095 0.000000891 -0.000012276 3 6 -0.000232137 -0.000002166 -0.000017490 4 6 -0.000227109 -0.000000125 -0.000009910 5 6 0.000104106 0.000000792 -0.000006058 6 6 0.000132061 0.000000371 0.000017172 7 1 0.000009011 0.000000067 -0.000000074 8 1 -0.000034701 0.000000790 -0.000036276 9 1 -0.000033887 -0.000000793 -0.000035055 10 1 0.000007769 0.000000078 -0.000001424 11 1 0.000012082 -0.000000018 0.000002213 12 1 0.000017564 0.000000016 0.000006961 13 1 0.000003058 -0.000000003 -0.000005091 14 1 0.000008053 0.000000216 -0.000001024 15 1 -0.000004811 0.000000587 0.000032453 16 1 -0.000003972 -0.000000979 0.000033729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232137 RMS 0.000060304 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000110 Magnitude of corrector gradient = 0.0004185826 Magnitude of analytic gradient = 0.0004177962 Magnitude of difference = 0.0000051154 Angle between gradients (degrees)= 0.6925 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000429 at pt 168 Maximum DWI gradient std dev = 0.865876558 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 11.49319 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001473 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49319 2 -0.04144 -11.23206 3 -0.04140 -10.97097 4 -0.04135 -10.70994 5 -0.04129 -10.44896 6 -0.04123 -10.18796 7 -0.04116 -9.92690 8 -0.04109 -9.66576 9 -0.04102 -9.40456 10 -0.04094 -9.14334 11 -0.04086 -8.88214 12 -0.04078 -8.62100 13 -0.04069 -8.35989 14 -0.04060 -8.09880 15 -0.04049 -7.83768 16 -0.04037 -7.57653 17 -0.04024 -7.31534 18 -0.04008 -7.05411 19 -0.03989 -6.79287 20 -0.03967 -6.53160 21 -0.03941 -6.27033 22 -0.03910 -6.00904 23 -0.03874 -5.74776 24 -0.03832 -5.48647 25 -0.03782 -5.22519 26 -0.03725 -4.96391 27 -0.03657 -4.70262 28 -0.03578 -4.44134 29 -0.03487 -4.18005 30 -0.03382 -3.91877 31 -0.03261 -3.65747 32 -0.03123 -3.39618 33 -0.02966 -3.13488 34 -0.02788 -2.87357 35 -0.02590 -2.61227 36 -0.02369 -2.35098 37 -0.02125 -2.08968 38 -0.01858 -1.82840 39 -0.01570 -1.56713 40 -0.01264 -1.30588 41 -0.00946 -1.04465 42 -0.00628 -0.78346 43 -0.00332 -0.52229 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00556 0.52253 48 -0.01248 0.78380 49 -0.02125 1.04505 50 -0.03113 1.30630 51 -0.04157 1.56755 52 -0.05220 1.82881 53 -0.06273 2.09008 54 -0.07289 2.35135 55 -0.08242 2.61263 56 -0.09108 2.87391 57 -0.09858 3.13517 58 -0.10460 3.39639 59 -0.10886 3.65732 60 -0.11120 3.91523 61 -0.11226 4.16557 62 -0.11300 4.42618 63 -0.11358 4.68744 64 -0.11401 4.94875 65 -0.11432 5.21006 66 -0.11452 5.47138 67 -0.11462 5.73273 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542895 -0.730835 -0.216871 2 6 0 0.855247 -1.503317 0.627924 3 6 0 -2.282304 -0.668756 -0.425133 4 6 0 -2.284872 0.658606 -0.423108 5 6 0 0.850765 1.507290 0.629035 6 6 0 1.536077 0.737481 -0.220089 7 1 0 0.888798 -2.582628 0.600598 8 1 0 -3.088173 -1.269259 -0.026818 9 1 0 -3.093056 1.254769 -0.022968 10 1 0 0.874248 2.586737 0.596918 11 1 0 2.159597 1.189403 -0.997883 12 1 0 2.178849 -1.180289 -0.985980 13 1 0 0.210393 -1.117033 1.405437 14 1 0 0.218269 1.118518 1.415380 15 1 0 -1.468373 -1.259925 -0.826108 16 1 0 -1.473165 1.254128 -0.822150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335390 0.000000 3 C 3.831367 3.413158 0.000000 4 C 4.077362 3.954608 1.327366 0.000000 5 C 2.490745 3.010611 3.957596 3.414599 0.000000 6 C 1.468336 2.490749 4.074258 3.827152 1.335392 7 H 2.127260 1.080178 3.843295 4.650349 4.090194 8 H 4.666135 4.004252 1.081057 2.125794 4.863599 9 H 5.047006 4.860020 2.125795 1.081057 4.005321 10 H 3.480751 4.090215 4.648294 3.839034 1.080180 11 H 2.162780 3.405190 4.848843 4.512806 2.112098 12 H 1.094521 2.112098 4.525274 4.860367 3.405168 13 H 2.134618 1.081471 3.124977 3.566906 2.810685 14 H 2.799818 2.810666 3.582555 3.139629 1.081449 15 H 3.117506 2.751847 1.082933 2.123638 3.892727 16 H 3.661019 3.889437 2.123631 1.082935 2.751487 6 7 8 9 10 6 C 0.000000 7 H 3.480750 0.000000 8 H 5.044606 4.234960 0.000000 9 H 4.662115 5.565034 2.524036 0.000000 10 H 2.127267 5.169387 5.564039 4.230590 0.000000 11 H 1.094520 4.289323 5.875975 5.342761 2.479527 12 H 2.162773 2.479519 5.354384 5.886416 4.289294 13 H 2.799821 1.804430 3.599315 4.310286 3.848678 14 H 2.134611 3.848631 4.325965 3.612794 1.804399 15 H 3.658362 3.056352 1.806295 3.099728 4.723313 16 H 3.112064 4.724804 3.099723 1.806305 3.049582 11 12 13 14 15 11 H 0.000000 12 H 2.369801 0.000000 13 H 3.859403 3.098015 0.000000 14 H 3.098002 3.859394 2.235587 0.000000 15 H 4.380740 3.651594 2.796153 3.677774 0.000000 16 H 3.637586 4.392088 3.663184 2.808181 2.514060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260212 1.9642789 1.4820620 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45568 -0.43938 -0.43829 -0.43669 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80942 -0.75226 1 1 C 1S 0.49949 -0.07291 0.32686 -0.29067 0.03007 2 1PX -0.06174 -0.00082 -0.06762 -0.15368 0.00615 3 1PY 0.05606 -0.01117 -0.22298 -0.22224 -0.01858 4 1PZ 0.07364 -0.00760 0.08341 0.18953 0.00158 5 2 C 1S 0.36983 -0.03644 0.47504 0.36557 0.00425 6 1PX 0.06551 -0.02047 0.06646 -0.08797 0.02695 7 1PY 0.11133 -0.01432 0.02003 -0.09110 0.00637 8 1PZ -0.08289 0.01208 -0.08241 0.10765 -0.01285 9 3 C 1S 0.07335 0.59536 0.01416 -0.02042 -0.44375 10 1PX 0.00914 -0.00194 0.00518 0.01375 0.00056 11 1PY 0.01897 0.18297 -0.01092 -0.01320 0.32417 12 1PZ 0.00010 0.00100 -0.00042 0.00120 -0.00047 13 4 C 1S 0.07334 0.59534 -0.01458 -0.02076 0.44377 14 1PX 0.00921 -0.00124 -0.00510 0.01366 -0.00184 15 1PY -0.01894 -0.18299 -0.01083 0.01301 0.32415 16 1PZ 0.00003 0.00044 0.00045 0.00122 0.00147 17 5 C 1S 0.36987 -0.03686 -0.47500 0.36557 -0.00394 18 1PX 0.06554 -0.02039 -0.06586 -0.08794 -0.02674 19 1PY -0.11108 0.01428 0.01974 0.09077 0.00650 20 1PZ -0.08325 0.01212 0.08291 0.10801 0.01292 21 6 C 1S 0.49954 -0.07304 -0.32674 -0.29071 -0.03028 22 1PX -0.06060 -0.00096 0.06836 -0.15440 -0.00613 23 1PY -0.05628 0.01104 -0.22276 0.22161 -0.01820 24 1PZ 0.07441 -0.00778 -0.08351 0.18965 -0.00132 25 7 H 1S 0.12370 -0.01010 0.21238 0.21836 -0.00253 26 8 H 1S 0.02617 0.22913 0.00762 -0.01062 -0.31487 27 9 H 1S 0.02616 0.22913 -0.00779 -0.01085 0.31488 28 10 H 1S 0.12373 -0.01023 -0.21239 0.21837 0.00290 29 11 H 1S 0.17749 -0.02868 -0.14402 -0.20640 -0.01945 30 12 H 1S 0.17746 -0.02868 0.14407 -0.20638 0.01937 31 13 H 1S 0.15106 -0.00510 0.16746 0.23255 -0.01444 32 14 H 1S 0.15104 -0.00555 -0.16745 0.23258 0.01427 33 15 H 1S 0.04036 0.22584 0.01949 0.00596 -0.30989 34 16 H 1S 0.04039 0.22582 -0.01969 0.00570 0.30987 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62068 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.30569 -0.01049 -0.00430 -0.01044 0.00036 2 1PX 0.08956 0.19610 0.00655 0.19424 -0.03953 3 1PY -0.16449 -0.30597 0.00592 0.29756 -0.02607 4 1PZ -0.10732 -0.23525 -0.05688 -0.23907 -0.00001 5 2 C 1S -0.23733 0.05450 -0.01221 0.01606 -0.01055 6 1PX 0.20691 0.09028 -0.04036 -0.28108 0.00134 7 1PY 0.13646 -0.36305 -0.02466 -0.11739 0.01693 8 1PZ -0.25365 -0.10474 -0.00110 0.34377 -0.05052 9 3 C 1S 0.02880 0.00449 0.00076 -0.00667 -0.00168 10 1PX -0.00723 -0.03110 0.49860 -0.02972 0.00787 11 1PY -0.02035 0.00067 0.00709 -0.05560 -0.61009 12 1PZ 0.00012 0.00625 -0.24621 0.03314 -0.00474 13 4 C 1S -0.02845 0.00417 0.00075 -0.00639 -0.00168 14 1PX 0.00647 -0.03092 0.49864 -0.03031 0.00550 15 1PY -0.02067 -0.00104 -0.00442 0.05559 0.61012 16 1PZ -0.00007 0.00621 -0.24621 0.03339 -0.00288 17 5 C 1S 0.23731 0.05449 -0.01185 0.01602 -0.01117 18 1PX -0.20480 0.08655 -0.04073 -0.27775 0.00118 19 1PY 0.13563 0.36342 0.02582 0.11623 -0.00740 20 1PZ 0.25585 -0.10666 -0.00055 0.34686 -0.05104 21 6 C 1S -0.30566 -0.01049 -0.00496 -0.01038 -0.00081 22 1PX -0.08585 0.19211 0.00629 0.19561 -0.03653 23 1PY -0.16492 0.30674 -0.00633 -0.29678 0.02588 24 1PZ 0.10979 -0.23756 -0.05713 -0.23896 -0.00405 25 7 H 1S -0.19626 0.26261 0.01110 0.08468 -0.01591 26 8 H 1S 0.02402 0.01784 -0.30531 0.04265 0.24457 27 9 H 1S -0.02357 0.01750 -0.30533 0.04310 0.24458 28 10 H 1S 0.19623 0.26262 0.01234 0.08460 -0.00920 29 11 H 1S -0.26381 0.26118 0.02693 0.11404 -0.00609 30 12 H 1S 0.26381 0.26117 0.02710 0.11397 -0.00906 31 13 H 1S -0.26023 -0.14079 0.00857 0.27943 -0.02605 32 14 H 1S 0.26028 -0.14081 0.00838 0.27947 -0.02903 33 15 H 1S 0.01227 -0.01482 0.30130 -0.00129 0.24879 34 16 H 1S -0.01279 -0.01484 0.30131 -0.00144 0.24880 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45568 -0.43938 -0.43829 -0.43669 1 1 C 1S 0.04870 -0.08272 -0.05121 0.00591 -0.00479 2 1PX -0.18618 -0.23009 0.07217 0.03953 0.42834 3 1PY 0.01389 -0.00567 -0.42031 -0.01020 -0.02226 4 1PZ 0.22190 0.27006 -0.13473 -0.00134 0.34873 5 2 C 1S 0.04206 0.03544 0.00215 0.00784 0.00087 6 1PX -0.02610 0.24786 -0.09863 0.01380 0.33338 7 1PY 0.49501 -0.11140 0.32594 0.01864 0.02380 8 1PZ 0.02365 -0.30449 0.07560 0.06014 0.27643 9 3 C 1S -0.00152 0.00406 -0.00352 -0.00246 0.01225 10 1PX 0.00338 -0.03684 0.02118 -0.44889 0.01353 11 1PY 0.00733 -0.00255 0.00469 0.00085 -0.03777 12 1PZ 0.00055 0.01405 0.03117 0.22391 -0.05521 13 4 C 1S 0.00122 -0.00424 -0.00350 0.00215 0.01227 14 1PX -0.00492 0.03595 -0.00127 0.44937 0.01843 15 1PY -0.00486 -0.00328 -0.00475 0.00264 0.03802 16 1PZ 0.00084 -0.01395 0.04219 -0.22115 -0.05752 17 5 C 1S -0.04182 -0.03543 0.00270 -0.00775 -0.00185 18 1PX 0.01864 -0.25297 -0.09315 -0.02260 0.32945 19 1PY 0.49531 -0.11256 -0.32699 0.00219 -0.01818 20 1PZ -0.02720 0.30012 0.08051 -0.05822 0.28085 21 6 C 1S -0.04867 0.08270 -0.05105 -0.00845 -0.00242 22 1PX 0.17975 0.21357 0.06884 -0.03971 0.43979 23 1PY 0.01404 -0.00457 0.42039 0.00980 0.02783 24 1PZ -0.22749 -0.28356 -0.13590 -0.00814 0.33358 25 7 H 1S -0.33654 0.11967 -0.27363 -0.01357 -0.01615 26 8 H 1S -0.00547 0.02946 -0.00770 0.34657 0.00057 27 9 H 1S 0.00146 -0.02944 0.00969 -0.34651 -0.00330 28 10 H 1S 0.33678 -0.11983 -0.27384 0.00010 -0.01684 29 11 H 1S 0.16876 0.31505 0.23527 -0.01555 0.02031 30 12 H 1S -0.16870 -0.31493 0.23504 0.02724 0.00862 31 13 H 1S 0.15340 -0.28748 0.20803 0.03379 0.00880 32 14 H 1S -0.15289 0.28762 0.20891 -0.02325 0.01515 33 15 H 1S -0.00169 -0.02533 0.00222 -0.34873 0.02675 34 16 H 1S -0.00419 0.02471 -0.01514 0.34809 0.03058 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00255 -0.00002 0.00048 0.00016 0.00111 2 1PX 0.02505 -0.32770 -0.33748 -0.02292 -0.43604 3 1PY 0.01230 -0.00226 -0.00304 0.00061 -0.00253 4 1PZ 0.03178 -0.26846 -0.27706 -0.01910 -0.35834 5 2 C 1S -0.00812 0.00102 -0.00073 0.00469 -0.00016 6 1PX 0.03197 -0.43458 0.42883 0.00808 0.32809 7 1PY -0.01783 -0.00393 0.00387 0.00211 0.00352 8 1PZ -0.00199 -0.35719 0.35375 0.01417 0.26952 9 3 C 1S 0.00089 -0.01341 0.00671 0.00031 0.00607 10 1PX 0.31472 -0.04037 0.01155 -0.31249 0.02071 11 1PY -0.00190 0.00914 -0.00703 -0.00005 -0.00405 12 1PZ 0.63025 0.02659 0.00113 -0.63336 0.02658 13 4 C 1S 0.00083 0.01348 0.00671 -0.00033 -0.00598 14 1PX 0.31448 0.04062 0.01149 0.31246 -0.02059 15 1PY 0.00116 0.00950 0.00705 -0.00081 -0.00399 16 1PZ 0.63036 -0.02633 0.00113 0.63341 -0.02663 17 5 C 1S -0.00805 -0.00033 -0.00006 -0.00453 0.00127 18 1PX 0.03086 0.43901 0.43347 -0.00830 -0.33019 19 1PY 0.01777 0.00060 0.00092 0.00184 -0.00139 20 1PZ -0.00166 0.35178 0.34813 -0.01396 -0.26687 21 6 C 1S 0.00270 -0.00015 0.00018 -0.00019 -0.00136 22 1PX 0.02578 0.32966 -0.34056 0.02313 0.44029 23 1PY -0.01199 0.00155 -0.00125 0.00089 0.00262 24 1PZ 0.03083 0.26607 -0.27338 0.01882 0.35304 25 7 H 1S 0.01250 -0.00038 0.00101 -0.00066 0.00102 26 8 H 1S -0.00100 0.02568 0.00072 0.00059 -0.00279 27 9 H 1S -0.00085 -0.02569 0.00073 -0.00059 0.00278 28 10 H 1S 0.01222 0.00002 0.00083 0.00062 -0.00133 29 11 H 1S -0.00993 -0.00056 -0.00082 -0.00107 -0.00028 30 12 H 1S -0.01066 -0.00115 0.00068 0.00102 -0.00182 31 13 H 1S -0.01833 0.00064 -0.00041 -0.00101 -0.00039 32 14 H 1S -0.01767 -0.00080 -0.00036 0.00092 0.00051 33 15 H 1S 0.00213 -0.02821 -0.00305 -0.00095 -0.00293 34 16 H 1S 0.00199 0.02828 -0.00304 0.00099 0.00286 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S 0.27562 -0.02250 0.00685 0.37198 -0.05923 2 1PX -0.01779 -0.25778 -0.00394 0.12763 0.05817 3 1PY 0.58443 -0.01566 -0.00371 -0.02072 0.03628 4 1PZ 0.01801 0.31222 0.00417 -0.15419 -0.07263 5 2 C 1S -0.01078 -0.09656 0.00395 -0.13892 0.03055 6 1PX -0.00449 -0.20238 -0.01257 0.02987 0.07870 7 1PY 0.14214 -0.02461 -0.01075 -0.17483 0.03525 8 1PZ 0.00227 0.24639 -0.00085 -0.03471 -0.08427 9 3 C 1S -0.00068 0.00049 -0.01226 -0.00177 0.05294 10 1PX -0.00024 -0.00225 0.38664 0.00003 0.00560 11 1PY 0.00063 0.00002 0.01264 -0.01904 0.57276 12 1PZ 0.00126 0.00326 -0.19060 -0.00298 -0.00353 13 4 C 1S 0.00071 0.00043 -0.01227 0.00159 -0.05297 14 1PX 0.00025 -0.00235 0.38670 0.00015 -0.00789 15 1PY 0.00065 -0.00013 -0.01054 -0.01918 0.57271 16 1PZ -0.00122 0.00316 -0.19058 0.00277 0.00530 17 5 C 1S 0.01078 -0.09655 0.00389 0.13945 -0.03098 18 1PX 0.00311 -0.20077 -0.01270 -0.02735 -0.07817 19 1PY 0.14223 0.02378 0.01083 -0.17643 0.03659 20 1PZ -0.00299 0.24804 -0.00071 0.03564 0.08535 21 6 C 1S -0.27560 -0.02259 0.00709 -0.37288 0.06024 22 1PX 0.01237 -0.25287 -0.00400 -0.12575 -0.05834 23 1PY 0.58449 0.01477 0.00374 -0.02180 0.03670 24 1PZ -0.02056 0.31652 0.00416 0.15472 0.07336 25 7 H 1S 0.22329 0.08130 -0.00866 -0.06286 -0.00115 26 8 H 1S 0.00047 -0.00297 0.40622 -0.00829 0.26435 27 9 H 1S -0.00049 -0.00292 0.40620 0.00861 -0.26440 28 10 H 1S -0.22334 0.08133 -0.00871 0.06387 -0.00009 29 11 H 1S -0.05692 0.40073 0.00004 0.45738 0.02007 30 12 H 1S 0.05689 0.40054 0.00018 -0.45717 -0.02048 31 13 H 1S -0.09145 -0.23742 -0.00123 0.23423 0.06970 32 14 H 1S 0.09149 -0.23761 -0.00123 -0.23477 -0.06908 33 15 H 1S 0.00133 0.00357 -0.38524 -0.01021 0.25456 34 16 H 1S -0.00133 0.00362 -0.38522 0.01013 -0.25448 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S -0.26165 -0.26017 -0.05505 0.04624 -0.29529 2 1PX 0.20382 0.09947 0.08410 -0.08191 -0.06733 3 1PY 0.14855 0.16095 0.06657 0.23775 0.23887 4 1PZ -0.25132 -0.12217 -0.10273 0.09692 0.07871 5 2 C 1S 0.15693 0.10667 0.43836 0.19651 0.10658 6 1PX 0.26380 0.05747 -0.09137 0.04659 0.20623 7 1PY 0.14447 0.45036 -0.05138 -0.37532 -0.14202 8 1PZ -0.32378 -0.07601 0.11135 -0.05183 -0.24743 9 3 C 1S -0.01785 -0.00376 0.02467 0.02384 -0.01411 10 1PX -0.00408 0.00867 -0.00003 0.00599 -0.00092 11 1PY -0.15506 0.00405 -0.01869 0.01377 0.01066 12 1PZ -0.00034 -0.00313 0.00487 -0.00234 -0.00159 13 4 C 1S 0.01776 -0.00398 0.02478 -0.02368 -0.01402 14 1PX 0.00448 0.00860 -0.00009 -0.00600 -0.00091 15 1PY -0.15509 -0.00273 0.01866 0.01386 -0.01069 16 1PZ -0.00014 -0.00318 0.00475 0.00239 -0.00153 17 5 C 1S -0.15755 0.10504 0.43944 -0.19576 0.10468 18 1PX -0.26152 0.05903 -0.09036 -0.04472 0.20172 19 1PY 0.14617 -0.44874 0.05239 -0.37619 0.13989 20 1PZ 0.32696 -0.07231 0.11215 0.05633 -0.24971 21 6 C 1S 0.26344 -0.25711 -0.05479 -0.04386 -0.29547 22 1PX -0.20372 0.09811 0.08291 0.07962 -0.06371 23 1PY 0.14889 -0.15920 -0.06716 0.23986 -0.23710 24 1PZ 0.25282 -0.12174 -0.10377 -0.09968 0.07998 25 7 H 1S -0.01139 0.34633 -0.33285 -0.46242 -0.21799 26 8 H 1S -0.07052 0.01321 -0.02536 -0.00513 0.01354 27 9 H 1S 0.07043 0.01264 -0.02538 0.00500 0.01345 28 10 H 1S 0.00926 0.34642 -0.33476 0.46270 -0.21412 29 11 H 1S 0.01655 0.10627 -0.03569 -0.15217 0.33697 30 12 H 1S -0.01759 0.10775 -0.03594 0.14918 0.33814 31 13 H 1S 0.22188 -0.16958 -0.37966 0.04756 0.22338 32 14 H 1S -0.22090 -0.17052 -0.37979 -0.05071 0.22307 33 15 H 1S -0.06642 -0.00474 -0.01667 -0.01318 0.01181 34 16 H 1S 0.06661 -0.00524 -0.01686 0.01302 0.01183 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S 0.00194 0.00023 0.00809 -0.01976 2 1PX -0.00934 0.02371 0.00914 -0.18654 3 1PY 0.00834 -0.00361 -0.00626 0.00342 4 1PZ 0.01030 -0.02879 -0.00832 0.22742 5 2 C 1S -0.00456 0.04232 0.01928 -0.35996 6 1PX 0.00929 -0.02038 -0.00454 0.10705 7 1PY -0.01779 0.01878 -0.00225 -0.08841 8 1PZ 0.00043 0.00879 0.02269 -0.13145 9 3 C 1S -0.53877 0.10915 -0.36586 0.02429 10 1PX 0.07389 0.43482 0.01588 0.04792 11 1PY -0.20237 0.00632 0.29843 0.00318 12 1PZ -0.03662 -0.21324 -0.00730 -0.02859 13 4 C 1S 0.53885 -0.06126 -0.37693 -0.02102 14 1PX -0.07309 -0.43343 -0.03941 -0.04796 15 1PY -0.20270 0.04226 -0.29537 0.00557 16 1PZ 0.03602 0.21253 0.01943 0.02842 17 5 C 1S 0.00448 -0.04455 0.01698 0.35943 18 1PX -0.00921 0.02052 -0.00260 -0.10464 19 1PY -0.01799 0.01854 0.00392 -0.08876 20 1PZ -0.00018 -0.01192 0.02251 0.13253 21 6 C 1S -0.00183 -0.00128 0.00820 0.01963 22 1PX 0.00918 -0.02447 0.00775 0.18447 23 1PY 0.00849 -0.00449 0.00575 0.00406 24 1PZ -0.01046 0.02997 -0.00678 -0.22872 25 7 H 1S -0.01583 -0.00557 -0.01714 0.14290 26 8 H 1S 0.33563 0.27697 0.37298 0.02372 27 9 H 1S -0.33570 -0.32256 0.33404 -0.02692 28 10 H 1S 0.01605 0.00765 -0.01771 -0.14260 29 11 H 1S -0.01106 0.02760 -0.01518 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H 1S 0.02617 0.03297 -0.03074 0.00015 -0.00008 30 12 H 1S -0.01589 -0.00390 0.02013 -0.00033 0.00042 31 13 H 1S -0.47687 0.31608 0.57624 -0.00001 0.00429 32 14 H 1S 0.00041 0.01239 0.00008 0.00056 0.00059 33 15 H 1S -0.01968 0.00008 -0.01635 0.55330 0.62444 34 16 H 1S -0.00070 0.00044 -0.00090 -0.00362 -0.00946 11 12 13 14 15 11 1PY 1.03317 12 1PZ 0.00152 1.02812 13 4 C 1S 0.51249 0.00106 1.11725 14 1PX 0.00053 0.35075 0.00201 1.11005 15 1PY -0.61030 -0.00202 0.06645 0.00322 1.03319 16 1PZ -0.00104 0.82628 -0.00116 -0.05562 -0.00172 17 5 C 1S 0.00055 -0.00529 -0.00761 -0.00574 -0.00454 18 1PX 0.00244 0.00536 0.00576 -0.00338 0.00169 19 1PY -0.00008 0.00226 0.00009 -0.00153 0.00015 20 1PZ 0.00208 -0.00440 0.00002 -0.00453 -0.00071 21 6 C 1S 0.00045 0.00009 -0.00209 -0.00218 -0.00157 22 1PX -0.00255 0.00633 0.01076 0.01194 0.00918 23 1PY -0.00026 0.00012 -0.00045 -0.00092 -0.00023 24 1PZ -0.00178 0.00575 0.00797 0.00919 0.00667 25 7 H 1S 0.00048 0.00126 0.00059 0.00075 -0.00027 26 8 H 1S 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0.00000 32 14 H 1S 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 8 H 1S 0.85995 27 9 H 1S 0.00000 0.85996 28 10 H 1S 0.00000 0.00000 0.85258 29 11 H 1S 0.00000 0.00000 0.00000 0.86293 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 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 13 H 1S 0.84512 32 14 H 1S 0.00000 0.84519 33 15 H 1S 0.00000 0.00000 0.85181 34 16 H 1S 0.00000 0.00000 0.00000 0.85182 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.00744 3 1PY 0.98059 4 1PZ 1.02127 5 2 C 1S 1.12080 6 1PX 1.04450 7 1PY 1.10275 8 1PZ 1.05642 9 3 C 1S 1.11725 10 1PX 1.11010 11 1PY 1.03317 12 1PZ 1.02812 13 4 C 1S 1.11725 14 1PX 1.11005 15 1PY 1.03319 16 1PZ 1.02804 17 5 C 1S 1.12078 18 1PX 1.04297 19 1PY 1.10299 20 1PZ 1.05769 21 6 C 1S 1.10525 22 1PX 1.00626 23 1PY 0.98078 24 1PZ 1.02225 25 7 H 1S 0.85257 26 8 H 1S 0.85995 27 9 H 1S 0.85996 28 10 H 1S 0.85258 29 11 H 1S 0.86293 30 12 H 1S 0.86293 31 13 H 1S 0.84512 32 14 H 1S 0.84519 33 15 H 1S 0.85181 34 16 H 1S 0.85182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114551 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324470 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288638 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288522 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114542 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.852574 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859948 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859957 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852578 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862931 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845118 0.000000 0.000000 0.000000 14 H 0.000000 0.845186 0.000000 0.000000 15 H 0.000000 0.000000 0.851809 0.000000 16 H 0.000000 0.000000 0.000000 0.851819 Mulliken charges: 1 1 C -0.114551 2 C -0.324470 3 C -0.288638 4 C -0.288522 5 C -0.324424 6 C -0.114542 7 H 0.147426 8 H 0.140052 9 H 0.140043 10 H 0.147422 11 H 0.137067 12 H 0.137069 13 H 0.154882 14 H 0.154814 15 H 0.148191 16 H 0.148181 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022518 2 C -0.022162 3 C -0.000394 4 C -0.000298 5 C -0.022188 6 C 0.022524 APT charges: 1 1 C -0.114551 2 C -0.324470 3 C -0.288638 4 C -0.288522 5 C -0.324424 6 C -0.114542 7 H 0.147426 8 H 0.140052 9 H 0.140043 10 H 0.147422 11 H 0.137067 12 H 0.137069 13 H 0.154882 14 H 0.154814 15 H 0.148191 16 H 0.148181 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022518 2 C -0.022162 3 C -0.000394 4 C -0.000298 5 C -0.022188 6 C 0.022524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0004 Z= -0.0384 Tot= 0.0949 N-N= 1.329674389271D+02 E-N=-2.239829707265D+02 KE=-2.079570034775D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981818 -0.986467 3 O -0.940471 -0.934247 4 O -0.809424 -0.811146 5 O -0.752261 -0.773717 6 O -0.676067 -0.681790 7 O -0.620685 -0.599655 8 O -0.584405 -0.577317 9 O -0.550375 -0.498391 10 O -0.526688 -0.485388 11 O -0.520765 -0.505438 12 O -0.455675 -0.459179 13 O -0.439380 -0.442328 14 O -0.438291 -0.466725 15 O -0.436694 -0.417866 16 O -0.387496 -0.375511 17 O -0.350913 -0.350707 18 V 0.011039 -0.262944 19 V 0.046790 -0.239685 20 V 0.073960 -0.220880 21 V 0.161493 -0.180548 22 V 0.190060 -0.207061 23 V 0.205627 -0.232557 24 V 0.213644 -0.242722 25 V 0.215346 -0.156366 26 V 0.215857 -0.145938 27 V 0.216131 -0.181607 28 V 0.230467 -0.239183 29 V 0.232565 -0.194290 30 V 0.234020 -0.193594 31 V 0.236314 -0.217053 32 V 0.243669 -0.191318 33 V 0.243686 -0.218417 34 V 0.245512 -0.208693 Total kinetic energy from orbitals=-2.079570034775D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.008 -0.050 52.733 -15.583 0.002 24.006 This type of calculation cannot be archived. Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 4 minutes 21.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 16:21:32 2018.