Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\T S\IRC_TS(3).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 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 1.26313 -0.70087 -0.28505 C 1.25749 0.71028 -0.28497 C 0.37382 1.41138 0.50972 C -1.45894 0.68571 -0.25391 C -1.45407 -0.69606 -0.25425 C 0.38536 -1.40909 0.50966 H 1.85143 -1.21575 -1.04412 H 1.84174 1.22997 -1.04386 H 0.25608 2.48139 0.40114 H -1.98837 1.23964 0.5112 H -1.97909 -1.2543 0.51067 H 0.27551 -2.47985 0.40063 H -1.29755 1.23874 -1.17139 H -1.28794 -1.24763 -1.17169 H 0.06788 -1.04025 1.48 H 0.05955 1.03995 1.48016 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 1.263128 -0.700874 -0.285050 2 6 0 1.257492 0.710278 -0.284965 3 6 0 0.373817 1.411377 0.509719 4 6 0 -1.458937 0.685711 -0.253907 5 6 0 -1.454068 -0.696058 -0.254247 6 6 0 0.385361 -1.409088 0.509660 7 1 0 1.851430 -1.215745 -1.044124 8 1 0 1.841742 1.229967 -1.043858 9 1 0 0.256077 2.481391 0.401136 10 1 0 -1.988373 1.239638 0.511198 11 1 0 -1.979085 -1.254295 0.510673 12 1 0 0.275512 -2.479849 0.400630 13 1 0 -1.297546 1.238741 -1.171385 14 1 0 -1.287943 -1.247631 -1.171690 15 1 0 0.067882 -1.040246 1.480000 16 1 0 0.059546 1.039947 1.480160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411163 0.000000 3 C 2.425724 1.379835 0.000000 4 C 3.055033 2.716718 2.113931 0.000000 5 C 2.717375 3.054715 2.892419 1.381778 0.000000 6 C 1.379712 2.425645 2.820489 2.893554 2.115529 7 H 1.089672 2.153752 3.391097 3.898526 3.438066 8 H 2.153771 1.089653 2.145068 3.437255 3.898130 9 H 3.407611 2.147186 1.081935 2.568038 3.667466 10 H 3.869348 3.383746 2.368425 1.082831 2.149025 11 H 3.383991 3.868852 3.555553 2.149130 1.082762 12 H 2.147160 3.407526 3.893996 3.668447 2.569479 13 H 3.332379 2.755582 2.376840 1.083354 2.146879 14 H 2.755547 3.331505 3.557936 2.146946 1.083297 15 H 2.158515 2.755832 2.654335 2.883841 2.332897 16 H 2.755909 2.158570 1.085579 2.332008 2.883211 6 7 8 9 10 6 C 0.000000 7 H 2.144991 0.000000 8 H 3.391029 2.445731 0.000000 9 H 3.894139 4.278170 2.483627 0.000000 10 H 3.556735 4.815809 4.133772 2.567415 0.000000 11 H 2.369508 4.134214 4.815272 4.354687 2.493950 12 H 1.081889 2.483705 4.278125 4.961278 4.355684 13 H 3.559366 3.994590 3.141889 2.535892 1.818881 14 H 2.377594 3.142125 3.993715 4.331672 3.083703 15 H 1.085540 3.095649 3.830183 3.687993 3.219415 16 H 2.654392 3.830275 3.095642 1.811264 2.274365 11 12 13 14 15 11 H 0.000000 12 H 2.568521 0.000000 13 H 3.083674 4.332858 0.000000 14 H 1.818809 2.536719 2.486391 0.000000 15 H 2.274969 1.811244 3.753401 2.985420 0.000000 16 H 3.218613 3.687952 2.985282 3.752472 2.080210 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992573 3.8660692 2.4555751 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.386965990780 -1.324459913660 -0.538666434179 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 2.376315494295 1.342230898214 -0.538505807458 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 0.706411753817 2.667116000254 0.963229314728 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 -2.756991375134 1.295805996307 -0.479814693223 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 -2.747790298593 -1.315358992604 -0.480457200108 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 0.728226752295 -2.662790417136 0.963117820886 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 3.498695654208 -2.297425097425 -1.973108408773 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 3.480387987433 2.324300782487 -1.972605741622 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 0.483915398931 4.689149418607 0.758037182041 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 -3.757480420024 2.342576323918 0.966024219679 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 -3.739928643702 -2.370274039848 0.965032113459 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 0.520642226324 -4.686235460910 0.757080980618 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 -2.452006584821 2.340881239577 -2.213596846170 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 -2.433859544767 -2.357680904898 -2.214173212641 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 0.128278389353 -1.965780050830 2.796794676671 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 0.112525632309 1.965215022716 2.797097032852 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 144.0471534345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860261148 A.U. after 16 cycles NFock= 15 Conv=0.26D-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=5.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.64D-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 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42926 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95266 -0.92622 -0.80596 -0.75186 1 1 C 1S 0.42069 -0.30464 -0.28735 -0.26947 0.18343 2 1PX -0.08945 -0.01539 0.08235 -0.14910 0.01666 3 1PY 0.06815 -0.06913 0.20508 -0.20463 -0.12100 4 1PZ 0.05899 -0.01174 -0.06467 0.17737 0.00850 5 2 C 1S 0.42073 -0.30356 0.28830 -0.26976 -0.18312 6 1PX -0.08895 -0.01629 -0.08390 -0.15071 -0.01539 7 1PY -0.06883 0.06977 0.20419 0.20320 -0.12137 8 1PZ 0.05899 -0.01148 0.06470 0.17733 -0.00891 9 3 C 1S 0.34948 -0.08836 0.47072 0.36855 -0.04161 10 1PX 0.04181 -0.11800 0.05618 -0.05892 -0.16498 11 1PY -0.09827 0.03936 0.01133 0.08470 0.02244 12 1PZ -0.05783 0.03536 -0.05759 0.12107 0.05057 13 4 C 1S 0.27717 0.50637 0.11833 -0.12778 0.40899 14 1PX 0.04618 -0.04428 0.03268 0.05710 -0.03802 15 1PY -0.06264 -0.14400 0.08564 0.08360 0.27822 16 1PZ 0.01258 -0.00509 0.01100 0.06227 -0.00315 17 5 C 1S 0.27700 0.50590 -0.12043 -0.12842 -0.40894 18 1PX 0.04569 -0.04536 -0.03297 0.05766 0.03580 19 1PY 0.06307 0.14400 0.08473 -0.08277 0.27859 20 1PZ 0.01259 -0.00506 -0.01088 0.06217 0.00318 21 6 C 1S 0.34927 -0.09028 -0.47044 0.36876 0.04107 22 1PX 0.04108 -0.11773 -0.05583 -0.05811 0.16469 23 1PY 0.09863 -0.04031 0.01093 -0.08516 0.02373 24 1PZ -0.05782 0.03563 0.05753 0.12097 -0.05087 25 7 H 1S 0.13869 -0.12391 -0.13497 -0.18298 0.11932 26 8 H 1S 0.13871 -0.12342 0.13539 -0.18314 -0.11900 27 9 H 1S 0.12151 -0.01583 0.22685 0.21647 0.00724 28 10 H 1S 0.11329 0.21083 0.07892 -0.01883 0.28966 29 11 H 1S 0.11320 0.21051 -0.07980 -0.01925 -0.28970 30 12 H 1S 0.12141 -0.01673 -0.22677 0.21655 -0.00750 31 13 H 1S 0.11897 0.19677 0.08168 -0.05927 0.27192 32 14 H 1S 0.11890 0.19644 -0.08251 -0.05963 -0.27192 33 15 H 1S 0.16152 -0.00808 -0.17524 0.23630 -0.03424 34 16 H 1S 0.16161 -0.00735 0.17525 0.23627 0.03379 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 -0.28056 0.00142 0.02495 -0.01983 -0.01993 2 1PX -0.07114 0.13139 0.20747 0.18527 0.14100 3 1PY 0.16627 -0.29673 0.03885 0.28685 -0.05466 4 1PZ 0.11736 -0.23164 -0.13236 -0.16010 -0.07142 5 2 C 1S 0.28059 0.00130 0.02516 -0.01994 -0.01963 6 1PX 0.06982 0.12901 0.20792 0.18756 0.13975 7 1PY 0.16693 0.29774 -0.03705 -0.28539 0.05574 8 1PZ -0.11744 -0.23151 -0.13245 -0.16011 -0.07022 9 3 C 1S -0.23980 0.06018 -0.00933 -0.00425 0.02898 10 1PX 0.15034 0.01417 -0.08354 -0.24122 -0.00973 11 1PY -0.11848 0.34635 0.09840 0.04723 0.04761 12 1PZ -0.25304 -0.15529 0.15878 0.30660 0.14842 13 4 C 1S 0.14393 0.01025 -0.00307 -0.02079 0.02208 14 1PX -0.03222 -0.00588 -0.20028 0.10917 0.11767 15 1PY 0.09351 0.09565 0.04388 0.19144 -0.56090 16 1PZ -0.04994 -0.13638 0.42619 -0.22187 -0.02997 17 5 C 1S -0.14384 0.01048 -0.00307 -0.02076 0.02201 18 1PX 0.03145 -0.00523 -0.19995 0.11063 0.11362 19 1PY 0.09393 -0.09575 -0.04550 -0.19057 0.56174 20 1PZ 0.04952 -0.13638 0.42612 -0.22214 -0.03014 21 6 C 1S 0.23983 0.06007 -0.00916 -0.00425 0.02863 22 1PX -0.14950 0.01688 -0.08283 -0.24081 -0.00987 23 1PY -0.11984 -0.34610 -0.09920 -0.04896 -0.05050 24 1PZ 0.25289 -0.15547 0.15875 0.30674 0.14760 25 7 H 1S -0.25955 0.24393 0.13827 0.04724 0.10263 26 8 H 1S 0.25965 0.24380 0.13851 0.04714 0.10185 27 9 H 1S -0.18737 0.26320 0.05768 0.03531 0.03294 28 10 H 1S 0.07758 -0.02134 0.28217 -0.07447 -0.25509 29 11 H 1S -0.07780 -0.02116 0.28211 -0.07454 -0.25537 30 12 H 1S 0.18750 0.26308 0.05785 0.03517 0.03488 31 13 H 1S 0.12491 0.11914 -0.24206 0.19871 -0.17012 32 14 H 1S -0.12470 0.11925 -0.24205 0.19888 -0.16986 33 15 H 1S 0.24385 -0.14813 0.10462 0.23687 0.10480 34 16 H 1S -0.24394 -0.14805 0.10457 0.23672 0.10598 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42926 1 1 C 1S 0.06361 0.02274 0.06567 0.04695 0.02033 2 1PX -0.14223 0.28443 0.25246 0.04070 0.14723 3 1PY 0.00318 -0.18353 -0.02510 0.38729 0.00600 4 1PZ 0.20140 0.27684 -0.20552 0.19839 -0.13740 5 2 C 1S -0.06370 0.02342 -0.06549 0.04699 -0.02026 6 1PX 0.14344 0.28485 -0.24986 0.04396 -0.14722 7 1PY 0.00496 0.18600 -0.02570 -0.38697 0.00477 8 1PZ -0.20127 0.27558 0.20775 0.19844 0.13772 9 3 C 1S -0.05067 -0.00721 0.05267 0.00574 0.01048 10 1PX -0.08912 0.31271 0.11515 0.07307 0.10601 11 1PY 0.48448 -0.04550 0.01175 0.33020 0.05751 12 1PZ -0.11697 0.22785 -0.29363 -0.03701 -0.23684 13 4 C 1S -0.02226 0.01007 0.00115 0.00355 0.00036 14 1PX 0.00037 -0.30400 0.11782 -0.16809 -0.15863 15 1PY -0.00516 0.03330 0.00242 -0.10918 0.00030 16 1PZ -0.04565 -0.18848 -0.27064 -0.04941 0.37575 17 5 C 1S 0.02244 0.01008 -0.00106 0.00364 -0.00034 18 1PX -0.00018 -0.30250 -0.12044 -0.16879 0.15834 19 1PY -0.00189 -0.03538 0.00128 0.10799 0.00165 20 1PZ 0.04533 -0.19052 0.26921 -0.04909 -0.37571 21 6 C 1S 0.05082 -0.00679 -0.05268 0.00576 -0.01050 22 1PX 0.08584 0.31293 -0.11263 0.07535 -0.10612 23 1PY 0.48489 0.04717 0.01114 -0.32959 0.05643 24 1PZ 0.11819 0.22493 0.29560 -0.03754 0.23679 25 7 H 1S -0.12667 0.05343 0.27281 -0.22251 0.16188 26 8 H 1S 0.12728 0.05550 -0.27235 -0.22245 -0.16200 27 9 H 1S 0.34738 -0.08537 0.05347 0.26967 0.06266 28 10 H 1S -0.03567 0.02594 -0.20536 -0.00886 0.28243 29 11 H 1S 0.03429 0.02415 0.20561 -0.00877 -0.28230 30 12 H 1S -0.34728 -0.08450 -0.05412 0.26969 -0.06252 31 13 H 1S 0.02402 0.09105 0.20016 -0.03120 -0.27940 32 14 H 1S -0.02497 0.09240 -0.19957 -0.03143 0.27934 33 15 H 1S 0.18700 0.09021 0.20084 -0.15860 0.18446 34 16 H 1S -0.18635 0.09235 -0.20001 -0.15835 -0.18469 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09825 1 1 C 1S -0.00019 0.00638 -0.00420 -0.01679 0.05365 2 1PX 0.22105 0.33273 -0.22729 -0.34493 0.30365 3 1PY -0.03521 -0.01901 0.04639 0.00820 -0.00166 4 1PZ 0.26650 0.28565 -0.20755 -0.29372 0.29845 5 2 C 1S 0.00077 0.00636 -0.00431 0.01676 -0.05370 6 1PX -0.19182 0.35003 -0.23055 0.34216 -0.30366 7 1PY -0.03517 0.02467 -0.04833 0.01036 -0.00410 8 1PZ -0.24139 0.30713 -0.21067 0.29132 -0.29870 9 3 C 1S 0.05565 -0.04691 -0.08121 -0.01871 -0.04935 10 1PX -0.46520 0.05463 0.47912 -0.02737 0.34789 11 1PY -0.15997 0.04511 0.14639 0.00719 0.09962 12 1PZ -0.26604 -0.03142 0.28380 -0.01983 0.18020 13 4 C 1S -0.02243 0.07618 0.04494 0.07043 0.05857 14 1PX 0.23764 0.46737 0.21069 0.48819 0.34857 15 1PY -0.01769 0.10246 0.04244 0.07225 0.05757 16 1PZ 0.11648 0.18099 0.08949 0.19746 0.14651 17 5 C 1S 0.02872 0.07385 0.04572 -0.06966 -0.05830 18 1PX -0.19775 0.48657 0.21741 -0.48625 -0.34844 19 1PY -0.02761 -0.09715 -0.04177 0.06820 0.05495 20 1PZ -0.10110 0.19025 0.09212 -0.19649 -0.14636 21 6 C 1S -0.05922 -0.04199 -0.08126 0.01771 0.04909 22 1PX 0.46984 0.01585 0.48033 0.03321 -0.34793 23 1PY -0.15986 -0.03152 -0.14298 0.00564 0.09681 24 1PZ 0.26262 -0.05348 0.28373 0.02335 -0.17982 25 7 H 1S -0.05400 -0.00441 -0.03361 0.01077 -0.00106 26 8 H 1S 0.05331 -0.00890 -0.03346 -0.01118 0.00097 27 9 H 1S -0.04087 0.01038 0.00713 -0.00188 -0.02129 28 10 H 1S -0.05176 0.01225 0.04886 -0.04276 0.00090 29 11 H 1S 0.05251 0.00794 0.04824 0.04327 -0.00075 30 12 H 1S 0.04166 0.00705 0.00702 0.00183 0.02131 31 13 H 1S -0.07465 0.02663 0.04298 -0.03106 -0.00189 32 14 H 1S 0.07650 0.02032 0.04250 0.03145 0.00194 33 15 H 1S -0.01076 -0.09663 0.01156 0.07276 -0.01732 34 16 H 1S 0.00248 -0.09731 0.01243 -0.07273 0.01728 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.14362 0.07183 -0.00632 0.02411 -0.24106 2 1PX 0.05460 -0.29631 0.00677 -0.00111 0.07121 3 1PY 0.56942 -0.06388 -0.03686 -0.01762 0.15125 4 1PZ -0.04711 0.29514 0.00629 0.00466 -0.06938 5 2 C 1S -0.14340 0.07247 0.00614 0.02426 -0.24293 6 1PX -0.05965 -0.29709 -0.00651 -0.00130 0.07348 7 1PY 0.56911 0.06066 -0.03709 0.01697 -0.15016 8 1PZ 0.04760 0.29513 -0.00636 0.00457 -0.07011 9 3 C 1S -0.03964 -0.14407 0.02941 -0.01855 0.14602 10 1PX -0.13106 -0.22068 0.00107 -0.00938 0.11135 11 1PY 0.22552 0.08817 0.00185 0.04013 -0.40378 12 1PZ 0.02722 0.31206 0.00573 -0.01835 0.07934 13 4 C 1S -0.01085 0.00311 -0.20476 -0.02666 0.01623 14 1PX -0.00032 0.01144 -0.07179 0.17171 0.00037 15 1PY 0.02356 0.00191 0.62753 -0.01563 0.01652 16 1PZ -0.00048 -0.00453 -0.02264 -0.39979 -0.04790 17 5 C 1S 0.01089 0.00310 0.20552 -0.02329 0.01628 18 1PX 0.00016 0.01140 0.06443 0.17250 0.00072 19 1PY 0.02355 -0.00183 0.62742 0.02704 -0.01596 20 1PZ 0.00051 -0.00456 0.02925 -0.39881 -0.04780 21 6 C 1S 0.03943 -0.14389 -0.02901 -0.01899 0.14507 22 1PX 0.12896 -0.21990 -0.00101 -0.00907 0.10733 23 1PY 0.22615 -0.09023 0.00202 -0.04009 0.40407 24 1PZ -0.02671 0.31171 -0.00542 -0.01836 0.08050 25 7 H 1S 0.11088 0.31071 -0.01443 -0.02093 0.16593 26 8 H 1S -0.11054 0.31073 0.01460 -0.02074 0.16618 27 9 H 1S -0.24696 0.04583 -0.02663 -0.02855 0.29787 28 10 H 1S -0.00910 0.00536 -0.16895 0.41136 0.02798 29 11 H 1S 0.00903 0.00538 0.16204 0.41350 0.02819 30 12 H 1S 0.24681 0.04531 0.02653 -0.02805 0.29822 31 13 H 1S -0.00329 -0.00748 -0.16390 -0.36713 -0.06368 32 14 H 1S 0.00327 -0.00751 0.16938 -0.36415 -0.06340 33 15 H 1S -0.07531 -0.20579 0.01935 0.03885 -0.28634 34 16 H 1S 0.07511 -0.20609 -0.01986 0.03868 -0.28598 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22901 0.23495 0.23825 1 1 C 1S 0.35281 -0.34033 -0.00696 -0.07386 -0.15216 2 1PX -0.24879 -0.13156 0.05802 -0.04266 0.07956 3 1PY -0.03245 -0.05568 0.03294 0.00434 -0.28341 4 1PZ 0.17420 0.15583 -0.08025 0.07046 -0.10130 5 2 C 1S -0.35201 0.33978 -0.00535 0.07404 0.15037 6 1PX 0.24842 0.13190 0.05860 0.04247 -0.07774 7 1PY -0.02999 -0.05494 -0.03327 0.00487 -0.28539 8 1PZ -0.17349 -0.15556 -0.08077 -0.07033 0.10202 9 3 C 1S 0.21318 -0.16713 0.39968 0.00791 0.18652 10 1PX 0.23198 0.01922 -0.04651 0.01076 -0.05186 11 1PY -0.03696 0.11566 0.14318 0.01556 0.36957 12 1PZ -0.34131 -0.15166 0.14474 0.01105 -0.00844 13 4 C 1S 0.00713 -0.08928 0.09957 0.47119 0.02628 14 1PX -0.01922 0.03846 -0.02282 -0.13184 0.00519 15 1PY -0.00772 0.02388 0.06756 -0.03131 -0.04041 16 1PZ -0.00263 -0.01446 -0.01965 0.06211 -0.02910 17 5 C 1S -0.00719 0.08899 0.09894 -0.47041 -0.02680 18 1PX 0.01922 -0.03855 -0.02212 0.13182 -0.00486 19 1PY -0.00752 0.02379 -0.06835 -0.03089 -0.04007 20 1PZ 0.00285 0.01465 -0.01955 -0.06246 0.02921 21 6 C 1S -0.21371 0.16632 0.39952 -0.00889 -0.18681 22 1PX -0.23217 -0.01980 -0.04546 -0.01070 0.04995 23 1PY -0.04072 0.11613 -0.14243 0.01565 0.36992 24 1PZ 0.34125 0.15102 0.14472 -0.01129 0.00714 25 7 H 1S -0.04844 0.40007 -0.05123 0.11430 -0.10918 26 8 H 1S 0.04845 -0.39937 -0.05253 -0.11436 0.11154 27 9 H 1S -0.14915 -0.00103 -0.38504 0.00003 -0.43423 28 10 H 1S -0.00324 0.07184 -0.07830 -0.40794 0.02364 29 11 H 1S 0.00310 -0.07169 -0.07815 0.40734 -0.02323 30 12 H 1S 0.14773 0.00213 -0.38405 0.00080 0.43437 31 13 H 1S -0.00429 0.03623 -0.10370 -0.25360 -0.01843 32 14 H 1S 0.00455 -0.03583 -0.10351 0.25259 0.01899 33 15 H 1S -0.20080 -0.31385 -0.32123 -0.00269 0.02539 34 16 H 1S 0.20171 0.31467 -0.32086 0.00349 -0.02405 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24927 1 1 C 1S -0.29777 -0.01227 0.01779 -0.06268 2 1PX -0.06914 0.01126 0.03811 -0.19829 3 1PY 0.24395 -0.02394 -0.01423 0.05124 4 1PZ 0.12839 -0.01462 -0.02803 0.26132 5 2 C 1S -0.29861 0.01303 0.01748 0.06282 6 1PX -0.06708 -0.00929 0.03899 0.19775 7 1PY -0.24292 -0.02338 0.01580 0.05297 8 1PZ 0.12804 0.01327 -0.02934 -0.26116 9 3 C 1S 0.09196 0.00124 0.10206 0.31132 10 1PX 0.12613 -0.00579 -0.04611 -0.02311 11 1PY 0.14276 0.02405 -0.01216 -0.08973 12 1PZ -0.22836 -0.00909 0.05738 0.17345 13 4 C 1S -0.04505 -0.11573 -0.35613 -0.06453 14 1PX 0.00386 -0.16260 0.05684 -0.01033 15 1PY -0.03316 -0.00174 -0.27256 -0.01603 16 1PZ 0.00756 0.45197 0.03716 -0.00122 17 5 C 1S -0.04528 0.09921 -0.36205 0.06509 18 1PX 0.00369 0.16525 0.04749 0.01037 19 1PY 0.03338 0.01220 0.27311 -0.01639 20 1PZ 0.00737 -0.45017 0.05779 0.00113 21 6 C 1S 0.09290 0.00352 0.10140 -0.31199 22 1PX 0.12715 0.00350 -0.04637 0.02399 23 1PY -0.14376 0.02463 0.01048 -0.08960 24 1PZ -0.22894 0.01167 0.05657 -0.17369 25 7 H 1S 0.39653 -0.01204 -0.05074 0.28375 26 8 H 1S 0.39626 0.00970 -0.05208 -0.28377 27 9 H 1S -0.19801 -0.02579 -0.06115 -0.10399 28 10 H 1S 0.04071 -0.26323 0.33693 0.05576 29 11 H 1S 0.04111 0.27890 0.32560 -0.05629 30 12 H 1S -0.20040 0.02293 -0.06212 0.10436 31 13 H 1S 0.04565 0.43457 0.36400 0.05639 32 14 H 1S 0.04578 -0.41778 0.38430 -0.05698 33 15 H 1S 0.17217 -0.01888 -0.12771 0.38472 34 16 H 1S 0.17173 0.01293 -0.12917 -0.38404 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05289 1.00973 3 1PY -0.02877 -0.02685 0.99284 4 1PZ -0.03463 -0.00538 0.02303 1.05062 5 2 C 1S 0.28488 0.01465 0.48762 0.03094 1.10059 6 1PX 0.01851 0.36961 0.01764 0.24240 0.05268 7 1PY -0.48748 -0.00956 -0.64805 -0.01563 0.02920 8 1PZ 0.03084 0.24234 0.01744 0.31147 -0.03459 9 3 C 1S -0.00277 -0.00706 -0.00751 -0.01580 0.29851 10 1PX -0.00246 0.00225 -0.02571 -0.02077 0.33510 11 1PY 0.01311 0.01870 0.01550 0.00106 -0.25473 12 1PZ -0.00890 -0.01475 0.00063 -0.01487 -0.27030 13 4 C 1S -0.00624 0.03934 -0.00564 0.02948 -0.00181 14 1PX -0.01329 0.21589 -0.02230 0.17226 -0.00222 15 1PY -0.00017 0.03007 -0.00574 0.02521 -0.00068 16 1PZ -0.00547 0.08617 -0.01073 0.06729 0.00572 17 5 C 1S -0.00181 0.02102 -0.00420 0.02366 -0.00624 18 1PX -0.00220 -0.00758 -0.00055 -0.01311 -0.01330 19 1PY 0.00067 -0.02392 0.00589 -0.02100 0.00007 20 1PZ 0.00571 0.00275 -0.00783 0.00324 -0.00548 21 6 C 1S 0.29858 -0.36308 -0.24034 0.25183 -0.00277 22 1PX 0.33300 0.19909 -0.30560 0.62722 -0.00236 23 1PY 0.25744 -0.34320 -0.06907 0.13008 -0.01312 24 1PZ -0.27034 0.51604 0.18278 0.07710 -0.00891 25 7 H 1S 0.56720 0.42707 -0.37831 -0.56412 -0.01954 26 8 H 1S -0.01954 -0.00758 -0.01998 -0.01001 0.56723 27 9 H 1S 0.04892 0.00279 0.06706 0.00970 -0.01343 28 10 H 1S 0.00203 -0.00865 0.00208 -0.00718 0.00803 29 11 H 1S 0.00799 0.03161 -0.00781 0.03348 0.00203 30 12 H 1S -0.01343 0.01600 0.00259 -0.00269 0.04892 31 13 H 1S 0.00161 -0.00247 -0.00100 -0.00104 0.00072 32 14 H 1S 0.00072 0.02818 -0.00417 0.02074 0.00161 33 15 H 1S 0.00167 0.02988 0.00619 0.00067 -0.01654 34 16 H 1S -0.01653 -0.03874 -0.01724 -0.03439 0.00167 6 7 8 9 10 6 1PX 1.00938 7 1PY 0.02701 0.99331 8 1PZ -0.00510 -0.02305 1.05075 9 3 C 1S -0.36515 0.23733 0.25164 1.12398 10 1PX 0.19349 0.30765 0.62823 -0.03128 0.98509 11 1PY 0.34509 -0.06388 -0.12519 0.03036 0.00252 12 1PZ 0.51740 -0.17863 0.07709 0.03545 -0.02423 13 4 C 1S 0.02102 0.00438 0.02371 0.01377 -0.10893 14 1PX -0.00778 0.00041 -0.01331 0.13460 -0.39885 15 1PY 0.02384 0.00608 0.02093 0.01994 -0.08717 16 1PZ 0.00269 0.00785 0.00326 0.04806 -0.17350 17 5 C 1S 0.03925 0.00594 0.02945 -0.00427 -0.00869 18 1PX 0.21638 0.02411 0.17287 -0.03249 0.00851 19 1PY -0.02849 -0.00581 -0.02400 0.00080 0.02248 20 1PZ 0.08630 0.01144 0.06749 -0.01400 0.00301 21 6 C 1S -0.00712 0.00746 -0.01581 -0.03375 0.04118 22 1PX 0.00219 0.02560 -0.02078 0.04154 -0.22923 23 1PY -0.01882 0.01555 -0.00122 -0.02932 0.07125 24 1PZ -0.01478 -0.00075 -0.01491 0.01853 -0.12778 25 7 H 1S -0.00773 0.01993 -0.01000 0.03981 0.05923 26 8 H 1S 0.42409 0.38181 -0.56399 -0.01270 -0.01423 27 9 H 1S 0.01607 -0.00245 -0.00265 0.55286 -0.07585 28 10 H 1S 0.03161 0.00809 0.03358 -0.00044 -0.02494 29 11 H 1S -0.00862 -0.00215 -0.00717 0.00896 -0.03430 30 12 H 1S 0.00337 -0.06704 0.00973 0.01342 -0.01316 31 13 H 1S 0.02827 0.00441 0.02084 0.00667 -0.01390 32 14 H 1S -0.00247 0.00097 -0.00103 0.00881 -0.03329 33 15 H 1S -0.03886 0.01694 -0.03439 0.00452 -0.00077 34 16 H 1S 0.02995 -0.00595 0.00069 0.55214 -0.24566 11 12 13 14 15 11 1PY 1.08815 12 1PZ -0.04802 1.07113 13 4 C 1S -0.04872 -0.06681 1.11900 14 1PX -0.15052 -0.22189 -0.01134 1.02288 15 1PY -0.01817 -0.05074 0.05834 -0.00968 1.02269 16 1PZ -0.05859 -0.09426 -0.00607 -0.03899 -0.00833 17 5 C 1S 0.00406 -0.01254 0.30556 0.07557 -0.49410 18 1PX 0.00735 -0.01828 0.07228 0.66184 0.05642 19 1PY 0.01030 0.01449 0.49456 -0.04708 -0.64640 20 1PZ 0.00282 -0.00982 0.03041 0.22468 0.02071 21 6 C 1S 0.02959 0.01846 -0.00427 -0.03243 -0.00104 22 1PX -0.07322 -0.12817 -0.00869 0.00884 -0.02249 23 1PY 0.02696 0.04411 -0.00411 -0.00741 0.01006 24 1PZ -0.04507 -0.11516 -0.01256 -0.01809 -0.01461 25 7 H 1S -0.02644 -0.01999 0.00346 0.00328 0.00008 26 8 H 1S 0.00696 0.02011 0.00421 0.02528 0.00151 27 9 H 1S 0.80648 -0.10544 -0.00499 -0.00254 0.00106 28 10 H 1S -0.00049 -0.01255 0.55470 -0.38525 0.39703 29 11 H 1S -0.01429 -0.02079 -0.00972 -0.01901 0.01496 30 12 H 1S -0.01000 -0.00217 0.00902 -0.00535 -0.01365 31 13 H 1S -0.00278 -0.01080 0.55445 0.14269 0.39719 32 14 H 1S -0.01352 -0.01839 -0.00745 -0.01683 0.01199 33 15 H 1S -0.01640 0.00243 -0.00850 -0.05375 -0.00753 34 16 H 1S -0.30760 0.70764 0.00532 0.02227 -0.00128 16 17 18 19 20 16 1PZ 1.11570 17 5 C 1S 0.03007 1.11903 18 1PX 0.22475 -0.01094 1.02282 19 1PY -0.01945 -0.05842 0.00964 1.02282 20 1PZ 0.19348 -0.00610 -0.03902 0.00799 1.11574 21 6 C 1S -0.01397 0.01361 0.13435 -0.01886 0.04792 22 1PX 0.00307 -0.10889 -0.40045 0.08426 -0.17389 23 1PY -0.00281 0.04775 0.14756 -0.01647 0.05728 24 1PZ -0.00978 -0.06658 -0.22212 0.04905 -0.09429 25 7 H 1S 0.00160 0.00420 0.02531 -0.00133 0.00860 26 8 H 1S 0.00859 0.00346 0.00330 -0.00005 0.00160 27 9 H 1S -0.00024 0.00905 -0.00553 0.01367 -0.00216 28 10 H 1S 0.59533 -0.00970 -0.01898 -0.01506 -0.01897 29 11 H 1S -0.01893 0.55477 -0.38209 -0.40015 0.59523 30 12 H 1S -0.00213 -0.00497 -0.00255 -0.00107 -0.00025 31 13 H 1S -0.69507 -0.00744 -0.01683 -0.01208 0.00263 32 14 H 1S 0.00268 0.55448 0.14602 -0.39591 -0.69509 33 15 H 1S -0.01921 0.00532 0.02228 0.00142 0.01239 34 16 H 1S 0.01237 -0.00850 -0.05394 0.00715 -0.01927 21 22 23 24 25 21 6 C 1S 1.12398 22 1PX -0.03107 0.98532 23 1PY -0.03062 -0.00335 1.08812 24 1PZ 0.03544 -0.02454 0.04783 1.07119 25 7 H 1S -0.01270 -0.01417 -0.00707 0.02011 0.86250 26 8 H 1S 0.03983 0.05898 0.02691 -0.02001 -0.01509 27 9 H 1S 0.01343 -0.01327 0.00991 -0.00218 -0.01274 28 10 H 1S 0.00895 -0.03446 0.01405 -0.02080 0.00248 29 11 H 1S -0.00043 -0.02491 0.00030 -0.01254 0.00015 30 12 H 1S 0.55290 -0.06982 -0.80695 -0.10573 -0.01991 31 13 H 1S 0.00881 -0.03348 0.01329 -0.01844 0.00308 32 14 H 1S 0.00668 -0.01392 0.00267 -0.01081 0.00670 33 15 H 1S 0.55218 -0.24829 0.30559 0.70758 0.07760 34 16 H 1S 0.00453 -0.00093 0.01641 0.00242 0.00759 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S -0.01991 0.86535 28 10 H 1S 0.00014 0.00681 0.86255 29 11 H 1S 0.00246 -0.00197 -0.02605 0.86255 30 12 H 1S -0.01274 0.00219 -0.00197 0.00682 0.86532 31 13 H 1S 0.00670 0.00618 -0.01061 0.07691 -0.00233 32 14 H 1S 0.00308 -0.00233 0.07692 -0.01060 0.00620 33 15 H 1S 0.00759 0.00060 0.00585 0.00614 -0.00634 34 16 H 1S 0.07757 -0.00635 0.00610 0.00585 0.00059 31 32 33 34 31 13 H 1S 0.85613 32 14 H 1S -0.02616 0.85613 33 15 H 1S 0.00253 0.00103 0.85078 34 16 H 1S 0.00105 0.00253 0.04885 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00973 3 1PY 0.00000 0.00000 0.99284 4 1PZ 0.00000 0.00000 0.00000 1.05062 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10059 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 1.00938 7 1PY 0.00000 0.99331 8 1PZ 0.00000 0.00000 1.05075 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98509 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 1.08815 12 1PZ 0.00000 1.07113 13 4 C 1S 0.00000 0.00000 1.11900 14 1PX 0.00000 0.00000 0.00000 1.02288 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02269 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 1.11570 17 5 C 1S 0.00000 1.11903 18 1PX 0.00000 0.00000 1.02282 19 1PY 0.00000 0.00000 0.00000 1.02282 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 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 1.12398 22 1PX 0.00000 0.98532 23 1PY 0.00000 0.00000 1.08812 24 1PZ 0.00000 0.00000 0.00000 1.07119 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 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 0.86249 27 9 H 1S 0.00000 0.86535 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.86255 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86532 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 0.85613 32 14 H 1S 0.00000 0.85613 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00973 3 1PY 0.99284 4 1PZ 1.05062 5 2 C 1S 1.10059 6 1PX 1.00938 7 1PY 0.99331 8 1PZ 1.05075 9 3 C 1S 1.12398 10 1PX 0.98509 11 1PY 1.08815 12 1PZ 1.07113 13 4 C 1S 1.11900 14 1PX 1.02288 15 1PY 1.02269 16 1PZ 1.11570 17 5 C 1S 1.11903 18 1PX 1.02282 19 1PY 1.02282 20 1PZ 1.11574 21 6 C 1S 1.12398 22 1PX 0.98532 23 1PY 1.08812 24 1PZ 1.07119 25 7 H 1S 0.86250 26 8 H 1S 0.86249 27 9 H 1S 0.86535 28 10 H 1S 0.86255 29 11 H 1S 0.86255 30 12 H 1S 0.86532 31 13 H 1S 0.85613 32 14 H 1S 0.85613 33 15 H 1S 0.85078 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280276 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280411 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268606 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 0.862502 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862488 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865345 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862545 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862546 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865320 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 0.856132 0.000000 0.000000 0.000000 14 H 0.000000 0.856131 0.000000 0.000000 15 H 0.000000 0.000000 0.850780 0.000000 16 H 0.000000 0.000000 0.000000 0.850793 Mulliken charges: 1 1 C -0.153759 2 C -0.154019 3 C -0.268346 4 C -0.280276 5 C -0.280411 6 C -0.268606 7 H 0.137498 8 H 0.137512 9 H 0.134655 10 H 0.137455 11 H 0.137454 12 H 0.134680 13 H 0.143868 14 H 0.143869 15 H 0.149220 16 H 0.149207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016262 2 C -0.016507 3 C 0.015516 4 C 0.001047 5 C 0.000912 6 C 0.015294 APT charges: 1 1 C -0.153759 2 C -0.154019 3 C -0.268346 4 C -0.280276 5 C -0.280411 6 C -0.268606 7 H 0.137498 8 H 0.137512 9 H 0.134655 10 H 0.137455 11 H 0.137454 12 H 0.134680 13 H 0.143868 14 H 0.143869 15 H 0.149220 16 H 0.149207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016262 2 C -0.016507 3 C 0.015516 4 C 0.001047 5 C 0.000912 6 C 0.015294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0010 Z= 0.1479 Tot= 0.5517 N-N= 1.440471534345D+02 E-N=-2.461442285470D+02 KE=-2.102702612259D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057662 -1.075210 2 O -0.952661 -0.971421 3 O -0.926217 -0.941261 4 O -0.805959 -0.818320 5 O -0.751856 -0.777571 6 O -0.656491 -0.680201 7 O -0.619267 -0.613093 8 O -0.588273 -0.586498 9 O -0.530482 -0.499583 10 O -0.512339 -0.489801 11 O -0.501753 -0.505151 12 O -0.462271 -0.453807 13 O -0.461066 -0.480607 14 O -0.440229 -0.447711 15 O -0.429255 -0.457701 16 O -0.327555 -0.360846 17 O -0.325330 -0.354732 18 V 0.017316 -0.260069 19 V 0.030664 -0.254560 20 V 0.098253 -0.218326 21 V 0.184936 -0.168044 22 V 0.193656 -0.188134 23 V 0.209690 -0.151715 24 V 0.210099 -0.237053 25 V 0.216289 -0.211602 26 V 0.218220 -0.178903 27 V 0.224911 -0.243686 28 V 0.229005 -0.244546 29 V 0.234945 -0.245870 30 V 0.238247 -0.189032 31 V 0.239724 -0.207089 32 V 0.244456 -0.201754 33 V 0.244612 -0.228594 34 V 0.249275 -0.209641 Total kinetic energy from orbitals=-2.102702612259D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.476 -0.021 60.149 -7.648 -0.033 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018177 0.000022441 0.000006072 2 6 -0.000039677 0.000005540 0.000040219 3 6 0.000076593 -0.000019871 -0.000017659 4 6 -0.000038455 -0.000069382 -0.000016033 5 6 0.000018243 0.000062203 0.000001800 6 6 0.000006356 0.000008522 -0.000009140 7 1 -0.000000090 -0.000000626 0.000002192 8 1 -0.000000095 0.000001286 0.000001683 9 1 0.000007528 -0.000001177 -0.000001604 10 1 -0.000021809 -0.000001543 -0.000019953 11 1 -0.000012587 0.000000430 -0.000004864 12 1 0.000011880 -0.000007541 0.000002024 13 1 -0.000008988 -0.000002917 0.000003314 14 1 -0.000013727 0.000000821 -0.000005780 15 1 0.000008229 -0.000003670 0.000006305 16 1 0.000024776 0.000005483 0.000011425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076593 RMS 0.000022438 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 1.238149 -0.695121 -0.283038 2 6 0 1.232558 0.704343 -0.282956 3 6 0 0.329953 1.406348 0.509442 4 6 0 -1.469362 0.692977 -0.243151 5 6 0 -1.464464 -0.703393 -0.243503 6 6 0 0.341488 -1.404390 0.509395 7 1 0 1.830090 -1.218472 -1.033186 8 1 0 1.820377 1.232542 -1.032917 9 1 0 0.224318 2.478089 0.401950 10 1 0 -2.025199 1.236833 0.511099 11 1 0 -2.015921 -1.251764 0.510581 12 1 0 0.243701 -2.476775 0.401429 13 1 0 -1.334161 1.235945 -1.171377 14 1 0 -1.324557 -1.245109 -1.171685 15 1 0 0.054622 -1.044183 1.493260 16 1 0 0.046272 1.043801 1.493424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399475 0.000000 3 C 2.422605 1.391187 0.000000 4 C 3.042865 2.702238 2.076736 0.000000 5 C 2.702914 3.042565 2.870168 1.396378 0.000000 6 C 1.391047 2.422515 2.810761 2.871315 2.078392 7 H 1.089501 2.148745 3.394081 3.894121 3.426804 8 H 2.148766 1.089480 2.151846 3.425966 3.893738 9 H 3.400930 2.152166 1.082286 2.543881 3.659292 10 H 3.874602 3.395151 2.361246 1.083341 2.155997 11 H 3.395387 3.874103 3.545235 2.156121 1.083263 12 H 2.152141 3.400843 3.885582 3.660246 2.545319 13 H 3.336906 2.767660 2.371385 1.083835 2.153825 14 H 2.767606 3.336022 3.548777 2.153909 1.083768 15 H 2.162826 2.756778 2.654959 2.890567 2.332404 16 H 2.756853 2.162876 1.086340 2.331506 2.889970 6 7 8 9 10 6 C 0.000000 7 H 2.151756 0.000000 8 H 3.394002 2.451033 0.000000 9 H 3.885732 4.278163 2.481458 0.000000 10 H 3.546444 4.824582 4.143966 2.571567 0.000000 11 H 2.362345 4.144409 4.824038 4.352273 2.488615 12 H 1.082233 2.481546 4.278117 4.954902 4.353254 13 H 3.550234 4.006962 3.157577 2.539121 1.818862 14 H 2.372152 3.157798 4.006073 4.328688 3.079399 15 H 1.086293 3.092829 3.831832 3.691363 3.239342 16 H 2.655015 3.831924 3.092809 1.811132 2.300699 11 12 13 14 15 11 H 0.000000 12 H 2.572637 0.000000 13 H 3.079363 4.329857 0.000000 14 H 1.818804 2.539906 2.481073 0.000000 15 H 2.301282 1.811123 3.772002 3.007398 0.000000 16 H 3.238556 3.691326 3.007271 3.771086 2.088001 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150665 3.9045354 2.4735976 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1646803549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.050551 -0.000185 0.008204 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111554058740 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=1.15D-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=4.01D-09 Max=2.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002095129 0.005726428 -0.002602281 2 6 0.002117337 -0.005681345 -0.002570442 3 6 -0.015728086 -0.003750083 -0.003237058 4 6 0.013936330 0.008141311 0.005645668 5 6 0.014035231 -0.008040174 0.005653480 6 6 -0.015806103 0.003614972 -0.003219565 7 1 0.000441995 -0.000180001 0.000569913 8 1 0.000440179 0.000184240 0.000569514 9 1 -0.000247335 -0.000206227 -0.000174323 10 1 -0.000819248 -0.000327980 -0.000502802 11 1 -0.000812259 0.000320666 -0.000487013 12 1 -0.000246639 0.000195836 -0.000171853 13 1 -0.000865849 -0.000326907 -0.000219191 14 1 -0.000871840 0.000317896 -0.000229141 15 1 0.001158576 -0.000422457 0.000485323 16 1 0.001172582 0.000433825 0.000489769 ------------------------------------------------------------------- Cartesian Forces: Max 0.015806103 RMS 0.005056449 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 = 0.000020171 at pt 45 Maximum DWI gradient std dev = 0.028389310 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 0.26129 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240387 -0.688921 -0.285835 2 6 0 1.234845 0.698177 -0.285742 3 6 0 0.312730 1.402262 0.505650 4 6 0 -1.453995 0.701671 -0.236894 5 6 0 -1.448983 -0.711987 -0.237232 6 6 0 0.324183 -1.400435 0.505593 7 1 0 1.836486 -1.221225 -1.025825 8 1 0 1.826737 1.235353 -1.025566 9 1 0 0.221510 2.475829 0.399772 10 1 0 -2.037307 1.233449 0.505512 11 1 0 -2.027915 -1.248467 0.505122 12 1 0 0.240895 -2.474560 0.399276 13 1 0 -1.345619 1.232558 -1.175837 14 1 0 -1.336081 -1.241824 -1.176173 15 1 0 0.069499 -1.049244 1.501912 16 1 0 0.061289 1.049007 1.502125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387109 0.000000 3 C 2.420752 1.404398 0.000000 4 C 3.032463 2.689286 2.040469 0.000000 5 C 2.689908 3.032136 2.850535 1.413667 0.000000 6 C 1.404293 2.420679 2.802720 2.851675 2.042025 7 H 1.089159 2.143314 3.398519 3.891941 3.416945 8 H 2.143324 1.089144 2.159791 3.416142 3.891522 9 H 3.394674 2.157968 1.082626 2.521963 3.654927 10 H 3.881367 3.408750 2.356092 1.083608 2.163912 11 H 3.408885 3.880785 3.536238 2.164026 1.083541 12 H 2.157978 3.394620 3.878946 3.655927 2.523389 13 H 3.342396 2.781479 2.367766 1.084067 2.161694 14 H 2.781472 3.341576 3.540945 2.161786 1.084013 15 H 2.167222 2.758118 2.657363 2.900031 2.333270 16 H 2.758163 2.167207 1.086726 2.332576 2.899549 6 7 8 9 10 6 C 0.000000 7 H 2.159726 0.000000 8 H 3.398455 2.456597 0.000000 9 H 3.879067 4.278865 2.479339 0.000000 10 H 3.537510 4.834944 4.156325 2.580105 0.000000 11 H 2.357002 4.156697 4.834326 4.352171 2.481933 12 H 1.082582 2.479450 4.278846 4.950427 4.353253 13 H 3.542329 4.021113 3.175914 2.546401 1.818067 14 H 2.368537 3.176194 4.020262 4.327890 3.073557 15 H 1.086669 3.088895 3.833460 3.696480 3.262228 16 H 2.657434 3.833511 3.088811 1.810159 2.330528 11 12 13 14 15 11 H 0.000000 12 H 2.581085 0.000000 13 H 3.073538 4.329057 0.000000 14 H 1.818084 2.547259 2.474401 0.000000 15 H 2.330757 1.810167 3.792034 3.030656 0.000000 16 H 3.261468 3.696492 3.030604 3.791283 2.098267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4261120 3.9382282 2.4886352 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406867422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000204 -0.000001 0.000163 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107300852407 A.U. after 12 cycles NFock= 11 Conv=0.71D-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=1.33D-04 Max=1.08D-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=2.08D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.37D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.38D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.62D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003984984 0.010472543 -0.005162914 2 6 0.004069373 -0.010432384 -0.005163546 3 6 -0.032849950 -0.007974557 -0.007415951 4 6 0.029405624 0.016358738 0.012076812 5 6 0.029535916 -0.016150118 0.012072918 6 6 -0.032918082 0.007728384 -0.007418392 7 1 0.001043211 -0.000447797 0.001253799 8 1 0.001038855 0.000456413 0.001253101 9 1 -0.000484553 -0.000408103 -0.000359840 10 1 -0.001763818 -0.000653990 -0.000968137 11 1 -0.001763940 0.000639414 -0.000961681 12 1 -0.000491142 0.000405374 -0.000361154 13 1 -0.001758554 -0.000645194 -0.000541885 14 1 -0.001764112 0.000630446 -0.000542070 15 1 0.002358161 -0.000863140 0.001120080 16 1 0.002358024 0.000883972 0.001118858 ------------------------------------------------------------------- Cartesian Forces: Max 0.032918082 RMS 0.010503871 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 = 0.000013457 at pt 17 Maximum DWI gradient std dev = 0.010498743 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52256 # 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 1.242464 -0.683551 -0.288562 2 6 0 1.236966 0.692827 -0.288470 3 6 0 0.295373 1.398103 0.501623 4 6 0 -1.438429 0.710247 -0.230463 5 6 0 -1.433350 -0.720454 -0.230803 6 6 0 0.306791 -1.396405 0.501566 7 1 0 1.843433 -1.224259 -1.017797 8 1 0 1.833655 1.238444 -1.017540 9 1 0 0.218513 2.473479 0.397541 10 1 0 -2.048729 1.229523 0.499822 11 1 0 -2.039342 -1.244634 0.499462 12 1 0 0.237854 -2.472225 0.397034 13 1 0 -1.356485 1.228657 -1.179644 14 1 0 -1.346980 -1.238016 -1.179984 15 1 0 0.084033 -1.054516 1.509461 16 1 0 0.075810 1.054403 1.509669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376389 0.000000 3 C 2.419640 1.417130 0.000000 4 C 3.022124 2.676080 2.003787 0.000000 5 C 2.676692 3.021800 2.830762 1.430709 0.000000 6 C 1.417020 2.419560 2.794531 2.831897 2.005334 7 H 1.088720 2.138911 3.403220 3.890093 3.407416 8 H 2.138920 1.088706 2.167870 3.406613 3.889673 9 H 3.389108 2.163002 1.083132 2.499767 3.650298 10 H 3.887590 3.421291 2.350157 1.084173 2.171385 11 H 3.421410 3.887002 3.526323 2.171507 1.084102 12 H 2.163017 3.389056 3.872169 3.651274 2.501161 13 H 3.347403 2.794153 2.363050 1.084624 2.169157 14 H 2.794152 3.346600 3.531890 2.169258 1.084562 15 H 2.170821 2.759532 2.660027 2.908541 2.332931 16 H 2.759565 2.170788 1.087425 2.332256 2.908078 6 7 8 9 10 6 C 0.000000 7 H 2.167801 0.000000 8 H 3.403149 2.462722 0.000000 9 H 3.872288 4.279815 2.477186 0.000000 10 H 3.527602 4.844908 4.168378 2.588102 0.000000 11 H 2.351038 4.168744 4.844282 4.351168 2.474175 12 H 1.083083 2.477308 4.279798 4.945743 4.352237 13 H 3.533257 4.035153 3.194270 2.552981 1.816538 14 H 2.363823 3.194563 4.034313 4.326032 3.066422 15 H 1.087365 3.084045 3.834655 3.701514 3.284034 16 H 2.660091 3.834693 3.083938 1.808582 2.358839 11 12 13 14 15 11 H 0.000000 12 H 2.589033 0.000000 13 H 3.066408 4.327166 0.000000 14 H 1.816575 2.553813 2.466691 0.000000 15 H 2.359018 1.808606 3.810415 3.051981 0.000000 16 H 3.283284 3.701530 3.051923 3.809691 2.108935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4373539 3.9730602 2.5035255 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270046512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000156 0.000000 0.000164 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100382040943 A.U. after 12 cycles NFock= 11 Conv=0.74D-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=3.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.36D-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=2.63D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.17D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=1.85D-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 0.004923500 0.012438319 -0.006880179 2 6 0.005021593 -0.012390204 -0.006883749 3 6 -0.046211507 -0.011588099 -0.011341914 4 6 0.041862750 0.022087948 0.017446940 5 6 0.042030106 -0.021792236 0.017440510 6 6 -0.046304341 0.011247665 -0.011341082 7 1 0.001588402 -0.000707942 0.001897136 8 1 0.001581711 0.000720807 0.001896586 9 1 -0.000724907 -0.000574036 -0.000531403 10 1 -0.002372549 -0.000987271 -0.001343049 11 1 -0.002376697 0.000968110 -0.001337787 12 1 -0.000735804 0.000570125 -0.000534283 13 1 -0.002312847 -0.000974711 -0.000665442 14 1 -0.002320864 0.000954849 -0.000666761 15 1 0.003178819 -0.001223896 0.001423276 16 1 0.003172634 0.001250571 0.001421199 ------------------------------------------------------------------- Cartesian Forces: Max 0.046304341 RMS 0.014729152 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 = 0.000021093 at pt 28 Maximum DWI gradient std dev = 0.006505881 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.78384 # 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 1.244192 -0.679192 -0.291087 2 6 0 1.238727 0.688485 -0.290996 3 6 0 0.277922 1.393668 0.497144 4 6 0 -1.422506 0.718374 -0.223781 5 6 0 -1.417365 -0.728469 -0.224123 6 6 0 0.289304 -1.392097 0.497087 7 1 0 1.850832 -1.227625 -1.009014 8 1 0 1.841022 1.241870 -1.008760 9 1 0 0.215026 2.470909 0.395042 10 1 0 -2.059174 1.225067 0.494072 11 1 0 -2.049809 -1.240262 0.493732 12 1 0 0.234316 -2.469673 0.394522 13 1 0 -1.366388 1.224238 -1.182594 14 1 0 -1.356921 -1.233682 -1.182940 15 1 0 0.097826 -1.059890 1.515748 16 1 0 0.089569 1.059892 1.515943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367688 0.000000 3 C 2.419035 1.428843 0.000000 4 C 3.011477 2.662249 1.966522 0.000000 5 C 2.662855 3.011155 2.810283 1.446852 0.000000 6 C 1.428728 2.418946 2.785788 2.811411 1.968061 7 H 1.088214 2.135813 3.407892 3.888218 3.397987 8 H 2.135822 1.088200 2.175791 3.397183 3.887798 9 H 3.384241 2.166944 1.083895 2.477061 3.644734 10 H 3.892929 3.432259 2.343172 1.085079 2.178079 11 H 3.432373 3.892343 3.515101 2.178208 1.085004 12 H 2.166963 3.384189 3.864949 3.645682 2.478419 13 H 3.351560 2.805103 2.356689 1.085527 2.175852 14 H 2.805111 3.350773 3.521130 2.175961 1.085459 15 H 2.173416 2.760941 2.662693 2.915406 2.330835 16 H 2.760964 2.173370 1.088502 2.330160 2.914947 6 7 8 9 10 6 C 0.000000 7 H 2.175720 0.000000 8 H 3.407812 2.469514 0.000000 9 H 3.865067 4.280932 2.474886 0.000000 10 H 3.516377 4.854184 4.179750 2.594978 0.000000 11 H 2.344039 4.180120 4.853558 4.348793 2.465347 12 H 1.083842 2.475019 4.280917 4.940619 4.349840 13 H 3.522479 4.048736 3.212166 2.558123 1.814155 14 H 2.357465 3.212470 4.047905 4.322619 3.057936 15 H 1.088437 3.078244 3.835358 3.706246 3.304164 16 H 2.662746 3.835386 3.078121 1.806413 2.385079 11 12 13 14 15 11 H 0.000000 12 H 2.595867 0.000000 13 H 3.057923 4.323717 0.000000 14 H 1.814212 2.558924 2.457938 0.000000 15 H 2.385243 1.806451 3.826514 3.070733 0.000000 16 H 3.303417 3.706261 3.070655 3.825805 2.119799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4500170 4.0103191 2.5188814 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4345540829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916081484679E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.84D-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=3.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.18D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.89D-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 0.004754143 0.011873820 -0.007525927 2 6 0.004844521 -0.011825461 -0.007530157 3 6 -0.054738573 -0.014436431 -0.014760890 4 6 0.050407466 0.024648473 0.021335191 5 6 0.050600429 -0.024297842 0.021330348 6 6 -0.054863057 0.014039693 -0.014760797 7 1 0.001979569 -0.000918767 0.002427927 8 1 0.001970986 0.000934722 0.002427333 9 1 -0.000994939 -0.000723046 -0.000699925 10 1 -0.002527773 -0.001280718 -0.001565232 11 1 -0.002535714 0.001260163 -0.001560534 12 1 -0.001009021 0.000717713 -0.000703730 13 1 -0.002445572 -0.001263653 -0.000577108 14 1 -0.002456544 0.001242490 -0.000578932 15 1 0.003512284 -0.001445244 0.001372951 16 1 0.003501795 0.001474088 0.001369483 ------------------------------------------------------------------- Cartesian Forces: Max 0.054863057 RMS 0.017435559 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 = 0.000018836 at pt 45 Maximum DWI gradient std dev = 0.004532822 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.04511 # 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 1.245536 -0.675762 -0.293390 2 6 0 1.240097 0.685070 -0.293300 3 6 0 0.260433 1.388949 0.492190 4 6 0 -1.406249 0.725974 -0.216852 5 6 0 -1.401047 -0.735958 -0.217195 6 6 0 0.271772 -1.387504 0.492133 7 1 0 1.858552 -1.231290 -0.999485 8 1 0 1.848708 1.245597 -0.999234 9 1 0 0.210907 2.468096 0.392207 10 1 0 -2.068337 1.220131 0.488399 11 1 0 -2.059006 -1.235400 0.488075 12 1 0 0.230141 -2.466882 0.391671 13 1 0 -1.375056 1.219348 -1.184592 14 1 0 -1.365632 -1.228867 -1.184945 15 1 0 0.110576 -1.065255 1.520651 16 1 0 0.102276 1.065361 1.520833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360843 0.000000 3 C 2.418801 1.439507 0.000000 4 C 3.000448 2.647766 1.928758 0.000000 5 C 2.648363 3.000125 2.789081 1.461941 0.000000 6 C 1.439388 2.418702 2.776476 2.790198 1.930280 7 H 1.087644 2.133921 3.412438 3.886171 3.388556 8 H 2.133929 1.087631 2.183463 3.387754 3.885750 9 H 3.379992 2.169869 1.084900 2.453800 3.638094 10 H 3.897096 3.441377 2.334884 1.086246 2.183900 11 H 3.441493 3.896515 3.502431 2.184034 1.086167 12 H 2.169895 3.379941 3.857260 3.639012 2.455116 13 H 3.354577 2.814050 2.348443 1.086697 2.181686 14 H 2.814071 3.353805 3.508537 2.181802 1.086625 15 H 2.174990 2.762223 2.665203 2.920305 2.326704 16 H 2.762238 2.174933 1.089876 2.326023 2.919841 6 7 8 9 10 6 C 0.000000 7 H 2.183391 0.000000 8 H 3.412348 2.476906 0.000000 9 H 3.857375 4.282172 2.472449 0.000000 10 H 3.503696 4.862481 4.190100 2.600312 0.000000 11 H 2.335739 4.190478 4.861858 4.344834 2.455549 12 H 1.084842 2.472595 4.282158 4.935016 4.345851 13 H 3.509861 4.061540 3.229195 2.561433 1.810950 14 H 2.349222 3.229514 4.060720 4.317455 3.048191 15 H 1.089807 3.071494 3.835487 3.710529 3.322077 16 H 2.665239 3.835507 3.071359 1.803681 2.408617 11 12 13 14 15 11 H 0.000000 12 H 2.601161 0.000000 13 H 3.048179 4.318513 0.000000 14 H 1.811024 2.562204 2.448234 0.000000 15 H 2.408785 1.803732 3.839903 3.086456 0.000000 16 H 3.321330 3.710539 3.086348 3.839202 2.130632 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4644693 4.0503127 2.5348605 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670805699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817306537392E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-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=1.36D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.94D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.90D-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 0.003876020 0.010054223 -0.007430544 2 6 0.003949757 -0.010011409 -0.007435180 3 6 -0.059436263 -0.016542899 -0.017601827 4 6 0.055731547 0.024913726 0.023956617 5 6 0.055940854 -0.024534386 0.023957345 6 6 -0.059594917 0.016121176 -0.017606232 7 1 0.002224389 -0.001075862 0.002845122 8 1 0.002214375 0.001093724 0.002844352 9 1 -0.001274411 -0.000848184 -0.000861810 10 1 -0.002355354 -0.001507920 -0.001643740 11 1 -0.002366211 0.001488474 -0.001639672 12 1 -0.001290860 0.000841346 -0.000866158 13 1 -0.002270393 -0.001488253 -0.000365416 14 1 -0.002283843 0.001468212 -0.000367362 15 1 0.003474362 -0.001544546 0.001109352 16 1 0.003460949 0.001572580 0.001105152 ------------------------------------------------------------------- Cartesian Forces: Max 0.059594917 RMS 0.018978006 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 = 0.000014012 at pt 45 Maximum DWI gradient std dev = 0.003305930 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.30638 # 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 1.246493 -0.673126 -0.295469 2 6 0 1.241073 0.682445 -0.295381 3 6 0 0.242959 1.383975 0.486772 4 6 0 -1.389709 0.733016 -0.209693 5 6 0 -1.384445 -0.742888 -0.210035 6 6 0 0.254247 -1.382652 0.486712 7 1 0 1.866486 -1.235212 -0.989214 8 1 0 1.856606 1.249583 -0.988965 9 1 0 0.206072 2.465049 0.388987 10 1 0 -2.076026 1.214787 0.482947 11 1 0 -2.066734 -1.230121 0.482637 12 1 0 0.225248 -2.463861 0.388436 13 1 0 -1.382301 1.214052 -1.185625 14 1 0 -1.372926 -1.223636 -1.185985 15 1 0 0.122068 -1.070523 1.524149 16 1 0 0.113720 1.070721 1.524315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355582 0.000000 3 C 2.418811 1.449185 0.000000 4 C 2.989006 2.632663 1.890613 0.000000 5 C 2.633249 2.988679 2.767224 1.475914 0.000000 6 C 1.449064 2.418702 2.766650 2.768326 1.892106 7 H 1.087021 2.133062 3.416799 3.883862 3.379061 8 H 2.133069 1.087007 2.190825 3.378264 3.883437 9 H 3.376255 2.171926 1.086114 2.429994 3.630349 10 H 3.899908 3.448525 2.325152 1.087605 2.188836 11 H 3.448647 3.899334 3.488295 2.188971 1.087524 12 H 2.171957 3.376203 3.849133 3.631235 2.431260 13 H 3.356244 2.820856 2.338216 1.088069 2.186641 14 H 2.820892 3.355489 3.494114 2.186759 1.087994 15 H 2.175607 2.763287 2.667457 2.923086 2.320413 16 H 2.763294 2.175541 1.091480 2.319726 2.922609 6 7 8 9 10 6 C 0.000000 7 H 2.190755 0.000000 8 H 3.416700 2.484815 0.000000 9 H 3.849244 4.283497 2.469893 0.000000 10 H 3.489539 4.869616 4.199206 2.603835 0.000000 11 H 2.325992 4.199594 4.868998 4.339205 2.444926 12 H 1.086053 2.470052 4.283483 4.928947 4.340189 13 H 3.495408 4.073339 3.245066 2.562680 1.807039 14 H 2.338994 3.245403 4.072530 4.310472 3.037366 15 H 1.091408 3.063839 3.835004 3.714286 3.337418 16 H 2.667472 3.835015 3.063694 1.800459 2.429030 11 12 13 14 15 11 H 0.000000 12 H 2.604644 0.000000 13 H 3.037356 4.311487 0.000000 14 H 1.807128 2.563419 2.437706 0.000000 15 H 2.429213 1.800522 3.850361 3.098915 0.000000 16 H 3.336667 3.714287 3.098774 3.849664 2.141260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4808914 4.0931381 2.5515291 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263077647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712860036446E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.29D-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 0.002680109 0.007948322 -0.006935237 2 6 0.002736361 -0.007913818 -0.006940316 3 6 -0.061374394 -0.017925638 -0.019811908 4 6 0.058577948 0.023811376 0.025565736 5 6 0.058798755 -0.023423373 0.025575015 6 6 -0.061567377 0.017501628 -0.019824036 7 1 0.002353008 -0.001182768 0.003165796 8 1 0.002342055 0.001201576 0.003164728 9 1 -0.001537606 -0.000940767 -0.001010615 10 1 -0.001991933 -0.001663868 -0.001608870 11 1 -0.002004667 0.001646931 -0.001605461 12 1 -0.001555766 0.000932573 -0.001015291 13 1 -0.001912713 -0.001645701 -0.000108209 14 1 -0.001927813 0.001628124 -0.000109889 15 1 0.003199538 -0.001555994 0.000751403 16 1 0.003184494 0.001581397 0.000747155 ------------------------------------------------------------------- Cartesian Forces: Max 0.061567377 RMS 0.019695357 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 = 0.000010194 at pt 45 Maximum DWI gradient std dev = 0.002477242 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56765 # 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 1.247076 -0.671126 -0.297339 2 6 0 1.241669 0.680453 -0.297252 3 6 0 0.225550 1.378793 0.480915 4 6 0 -1.372944 0.739501 -0.202326 5 6 0 -1.367616 -0.749263 -0.202664 6 6 0 0.236779 -1.377589 0.480850 7 1 0 1.874560 -1.239352 -0.978186 8 1 0 1.864642 1.253787 -0.977942 9 1 0 0.200495 2.461798 0.385351 10 1 0 -2.082160 1.209114 0.477841 11 1 0 -2.072912 -1.224502 0.477540 12 1 0 0.219607 -2.460639 0.384784 13 1 0 -1.388039 1.208411 -1.185744 14 1 0 -1.378715 -1.218050 -1.186108 15 1 0 0.132184 -1.075642 1.526295 16 1 0 0.123784 1.075920 1.526447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351590 0.000000 3 C 2.418959 1.457985 0.000000 4 C 2.977146 2.617002 1.852214 0.000000 5 C 2.617572 2.976812 2.744828 1.488774 0.000000 6 C 1.457864 2.418840 2.756405 2.745907 1.853663 7 H 1.086356 2.133043 3.420949 3.881249 3.369470 8 H 2.133049 1.086344 2.197842 3.368684 3.880819 9 H 3.372923 2.173288 1.087502 2.405698 3.621554 10 H 3.901284 3.453707 2.313941 1.089106 2.192921 11 H 3.453836 3.900719 3.472763 2.193053 1.089023 12 H 2.173325 3.372869 3.840640 3.622404 2.406902 13 H 3.356449 2.825513 2.326037 1.089594 2.190743 14 H 2.825564 3.355711 3.477963 2.190860 1.089517 15 H 2.175375 2.764083 2.669417 2.923745 2.311973 16 H 2.764082 2.175302 1.093264 2.311284 2.923250 6 7 8 9 10 6 C 0.000000 7 H 2.197777 0.000000 8 H 3.420840 2.493159 0.000000 9 H 3.840746 4.284885 2.467234 0.000000 10 H 3.473978 4.875514 4.206963 2.605434 0.000000 11 H 2.314761 4.207362 4.874902 4.331938 2.433634 12 H 1.087438 2.467407 4.284871 4.922475 4.332884 13 H 3.479219 4.084015 3.259627 2.561788 1.802587 14 H 2.326806 3.259982 4.083219 4.301706 3.025672 15 H 1.093191 3.055339 3.833908 3.717513 3.350028 16 H 2.669409 3.833912 3.055190 1.796843 2.446121 11 12 13 14 15 11 H 0.000000 12 H 2.606201 0.000000 13 H 3.025662 4.302675 0.000000 14 H 1.802687 2.562492 2.426480 0.000000 15 H 2.446322 1.796916 3.857866 3.108090 0.000000 16 H 3.349272 3.717503 3.107916 3.857170 2.151578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4993208 4.1387515 2.5688870 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9124048059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 -0.000001 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606539811997E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-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 0.001410553 0.006028615 -0.006253143 2 6 0.001452344 -0.006003179 -0.006258713 3 6 -0.061245648 -0.018604296 -0.021359066 4 6 0.059437028 0.021937810 0.026328397 5 6 0.059667198 -0.021557010 0.026348393 6 6 -0.061471589 0.018194922 -0.021381608 7 1 0.002392715 -0.001244685 0.003404907 8 1 0.002381319 0.001263673 0.003403444 9 1 -0.001763502 -0.000995544 -0.001141719 10 1 -0.001538917 -0.001752295 -0.001490775 11 1 -0.001552487 0.001738433 -0.001487992 12 1 -0.001782801 0.000986324 -0.001146605 13 1 -0.001468339 -0.001741574 0.000143868 14 1 -0.001484168 0.001726970 0.000142779 15 1 0.002790907 -0.001510194 0.000375762 16 1 0.002775388 0.001532029 0.000372070 ------------------------------------------------------------------- Cartesian Forces: Max 0.061471589 RMS 0.019788538 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= -0.0038924390 Current lowest Hessian eigenvalue = 0.0003085096 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007938 at pt 45 Maximum DWI gradient std dev = 0.001968342 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82893 # 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 1.247305 -0.669615 -0.299018 2 6 0 1.241910 0.678948 -0.298933 3 6 0 0.208247 1.373460 0.474653 4 6 0 -1.356011 0.745446 -0.194776 5 6 0 -1.350617 -0.755103 -0.195106 6 6 0 0.219408 -1.372369 0.474580 7 1 0 1.882734 -1.243679 -0.966362 8 1 0 1.872776 1.258179 -0.966123 9 1 0 0.194179 2.458390 0.381266 10 1 0 -2.086745 1.203178 0.473174 11 1 0 -2.077543 -1.218608 0.472883 12 1 0 0.213224 -2.457264 0.380682 13 1 0 -1.392269 1.202471 -1.185036 14 1 0 -1.382998 -1.212155 -1.185403 15 1 0 0.140891 -1.080603 1.527191 16 1 0 0.132440 1.080948 1.527331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348574 0.000000 3 C 2.419166 1.466028 0.000000 4 C 2.964881 2.600858 1.813682 0.000000 5 C 2.601404 2.964536 2.722024 1.500559 0.000000 6 C 1.465910 2.419036 2.745852 2.723073 1.815068 7 H 1.085664 2.133685 3.424886 3.878329 3.359776 8 H 2.133689 1.085653 2.204491 3.359009 3.877890 9 H 3.369908 2.174126 1.089033 2.380985 3.611805 10 H 3.901221 3.457009 2.301302 1.090709 2.196212 11 H 3.457144 3.900665 3.455960 2.196335 1.090628 12 H 2.174168 3.369851 3.831879 3.612617 2.382117 13 H 3.355158 2.828100 2.312024 1.091238 2.194036 14 H 2.828166 3.354436 3.460239 2.194145 1.091161 15 H 2.174420 2.764596 2.671104 2.922386 2.301489 16 H 2.764588 2.174343 1.095190 2.300805 2.921871 6 7 8 9 10 6 C 0.000000 7 H 2.204434 0.000000 8 H 3.424768 2.501878 0.000000 9 H 3.831979 4.286332 2.464479 0.000000 10 H 3.457135 4.880178 4.213361 2.605114 0.000000 11 H 2.302092 4.213769 4.879573 4.323128 2.421803 12 H 1.088968 2.464666 4.286317 4.915691 4.324031 13 H 3.461449 4.093545 3.272850 2.558798 1.797765 14 H 2.312773 3.273221 4.092762 4.291252 3.013299 15 H 1.095117 3.046049 3.832224 3.720276 3.359906 16 H 2.671070 3.832222 3.045898 1.792937 2.459872 11 12 13 14 15 11 H 0.000000 12 H 2.605837 0.000000 13 H 3.013291 4.292172 0.000000 14 H 1.797872 2.559462 2.414645 0.000000 15 H 2.460094 1.793017 3.862535 3.114114 0.000000 16 H 3.359144 3.720252 3.113910 3.861839 2.161568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196946 4.1870304 2.5868882 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1245514691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501297570785E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-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=1.05D-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=4.22D-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=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201803 0.004452005 -0.005496806 2 6 0.000233431 -0.004435242 -0.005502852 3 6 -0.059424700 -0.018592750 -0.022217154 4 6 0.058575772 0.019617535 0.026329119 5 6 0.058814007 -0.019257344 0.026361195 6 6 -0.059680765 0.018211523 -0.022252184 7 1 0.002364072 -0.001266538 0.003571189 8 1 0.002352722 0.001285090 0.003569255 9 1 -0.001936547 -0.001009329 -0.001252101 10 1 -0.001065570 -0.001779732 -0.001314970 11 1 -0.001079017 0.001768930 -0.001312724 12 1 -0.001956462 0.000999524 -0.001257126 13 1 -0.001005034 -0.001783562 0.000360779 14 1 -0.001020717 0.001771944 0.000360580 15 1 0.002321007 -0.001431083 0.000028230 16 1 0.002305999 0.001449029 0.000025570 ------------------------------------------------------------------- Cartesian Forces: Max 0.059680765 RMS 0.019354948 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 = 0.000006797 at pt 67 Maximum DWI gradient std dev = 0.001661412 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.09021 # 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 1.247201 -0.668469 -0.300528 2 6 0 1.241814 0.677806 -0.300445 3 6 0 0.191088 1.368038 0.468017 4 6 0 -1.338963 0.750875 -0.187061 5 6 0 -1.333497 -0.760429 -0.187380 6 6 0 0.202169 -1.367055 0.467932 7 1 0 1.891008 -1.248179 -0.953655 8 1 0 1.881011 1.262743 -0.953424 9 1 0 0.187136 2.454881 0.376685 10 1 0 -2.089845 1.197020 0.469019 11 1 0 -2.080688 -1.212485 0.468735 12 1 0 0.206111 -2.453789 0.376083 13 1 0 -1.395050 1.196247 -1.183605 14 1 0 -1.385833 -1.205968 -1.183971 15 1 0 0.148222 -1.085437 1.526957 16 1 0 0.139721 1.085840 1.527090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346286 0.000000 3 C 2.419380 1.473424 0.000000 4 C 2.952230 2.584300 1.775127 0.000000 5 C 2.584814 2.951869 2.698940 1.511313 0.000000 6 C 1.473311 2.419240 2.735115 2.699950 1.776429 7 H 1.084954 2.134843 3.428625 3.875125 3.350001 8 H 2.134846 1.084944 2.210751 3.349262 3.874675 9 H 3.367146 2.174591 1.090680 2.355934 3.601209 10 H 3.899760 3.458556 2.287336 1.092387 2.198756 11 H 3.458695 3.899213 3.438033 2.198865 1.092308 12 H 2.174635 3.367085 3.822962 3.601979 2.356980 13 H 3.352385 2.828746 2.296345 1.092978 2.196550 14 H 2.828824 3.351679 3.441112 2.196647 1.092903 15 H 2.172860 2.764846 2.672589 2.919182 2.289121 16 H 2.764833 2.172783 1.097228 2.288454 2.918644 6 7 8 9 10 6 C 0.000000 7 H 2.210705 0.000000 8 H 3.428498 2.510942 0.000000 9 H 3.823054 4.287847 2.461624 0.000000 10 H 3.439158 4.883665 4.218454 2.602956 0.000000 11 H 2.288085 4.218867 4.883068 4.312896 2.409522 12 H 1.090615 2.461824 4.287830 4.908706 4.313752 13 H 3.442267 4.101984 3.284810 2.553816 1.792737 14 H 2.297060 3.285196 4.101213 4.279216 3.000393 15 H 1.097157 3.035988 3.829986 3.722699 3.367163 16 H 2.672528 3.829980 3.035842 1.788841 2.470393 11 12 13 14 15 11 H 0.000000 12 H 2.603627 0.000000 13 H 3.000386 4.280083 0.000000 14 H 1.792848 2.554430 2.402232 0.000000 15 H 2.470631 1.788923 3.864572 3.117208 0.000000 16 H 3.366397 3.722659 3.116982 3.863877 2.171294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418950 4.2378274 2.6054612 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3614496854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399720729869E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-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 -0.000871683 0.003223999 -0.004719537 2 6 -0.000845896 -0.003214839 -0.004725954 3 6 -0.056075156 -0.017889079 -0.022352518 4 6 0.056100251 0.017006804 0.025593353 5 6 0.056344452 -0.016679017 0.025637919 6 6 -0.056356503 0.017547491 -0.022401233 7 1 0.002281539 -0.001251659 0.003667395 8 1 0.002270733 0.001269261 0.003664941 9 1 -0.002045167 -0.000979831 -0.001339659 10 1 -0.000618395 -0.001752652 -0.001101888 11 1 -0.000630893 0.001744507 -0.001100070 12 1 -0.002065176 0.000969936 -0.001344763 13 1 -0.000569960 -0.001778618 0.000525772 14 1 -0.000584750 0.001769547 0.000526607 15 1 0.001840150 -0.001336751 -0.000264537 16 1 0.001826453 0.001350902 -0.000265830 ------------------------------------------------------------------- Cartesian Forces: Max 0.056356503 RMS 0.018427808 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 = 0.000006510 at pt 29 Maximum DWI gradient std dev = 0.001489534 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35150 # 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 1.246778 -0.667592 -0.301889 2 6 0 1.241399 0.676931 -0.301807 3 6 0 0.174110 1.362597 0.461028 4 6 0 -1.321846 0.755795 -0.179197 5 6 0 -1.316302 -0.765252 -0.179500 6 6 0 0.185099 -1.361714 0.460926 7 1 0 1.899430 -1.252854 -0.939911 8 1 0 1.889394 1.267482 -0.939690 9 1 0 0.179368 2.451333 0.371526 10 1 0 -2.091552 1.190655 0.465430 11 1 0 -2.082439 -1.206148 0.465152 12 1 0 0.198268 -2.450278 0.370904 13 1 0 -1.396480 1.189715 -1.181558 14 1 0 -1.387315 -1.199466 -1.181919 15 1 0 0.154257 -1.090228 1.525715 16 1 0 0.145708 1.090677 1.525845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344533 0.000000 3 C 2.419571 1.480258 0.000000 4 C 2.939203 2.567388 1.736658 0.000000 5 C 2.567859 2.938824 2.675696 1.521058 0.000000 6 C 1.480154 2.419423 2.724334 2.676656 1.737848 7 H 1.084232 2.136411 3.432193 3.871690 3.340197 8 H 2.136412 1.084224 2.216587 3.339496 3.871226 9 H 3.364602 2.174809 1.092422 2.330619 3.589858 10 H 3.896961 3.458486 2.272181 1.094118 2.200572 11 H 3.458624 3.896423 3.419134 2.200661 1.094043 12 H 2.174855 3.364535 3.814016 3.590580 2.331561 13 H 3.348166 2.827598 2.279195 1.094799 2.198283 14 H 2.827683 3.347477 3.420745 2.198360 1.094728 15 H 2.170797 2.764881 2.674006 2.914346 2.275063 16 H 2.764864 2.170723 1.099355 2.274429 2.913786 6 7 8 9 10 6 C 0.000000 7 H 2.216558 0.000000 8 H 3.432058 2.520356 0.000000 9 H 3.814100 4.289462 2.458654 0.000000 10 H 3.420197 4.886068 4.222345 2.599078 0.000000 11 H 2.272872 4.222756 4.885477 4.301361 2.396820 12 H 1.092359 2.458864 4.289441 4.901648 4.302162 13 H 3.421832 4.109448 3.295681 2.546967 1.787651 14 H 2.279857 3.296076 4.108690 4.265680 2.987037 15 H 1.099287 3.025127 3.827235 3.724976 3.371986 16 H 2.673917 3.827223 3.024990 1.784649 2.477864 11 12 13 14 15 11 H 0.000000 12 H 2.599686 0.000000 13 H 2.987031 4.266487 0.000000 14 H 1.787761 2.547521 2.389199 0.000000 15 H 2.478112 1.784730 3.864228 3.117638 0.000000 16 H 3.371219 3.724918 3.117400 3.863536 2.180923 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5657792 4.2910027 2.6245179 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6216471990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304328274361E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-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 -0.001762602 0.002292144 -0.003941521 2 6 -0.001738830 -0.002289082 -0.003948095 3 6 -0.051225733 -0.016471050 -0.021717855 4 6 0.052002436 0.014166203 0.024104896 5 6 0.052248069 -0.013881560 0.024160978 6 6 -0.051524385 0.016179192 -0.021780085 7 1 0.002154732 -0.001201028 0.003690502 8 1 0.002144991 0.001217239 0.003687513 9 1 -0.002079856 -0.000904831 -0.001402633 10 1 -0.000229138 -0.001675619 -0.000867316 11 1 -0.000240029 0.001669485 -0.000865819 12 1 -0.002099392 0.000895347 -0.001407743 13 1 -0.000196188 -0.001730971 0.000629736 14 1 -0.000209504 0.001723793 0.000631652 15 1 0.001383608 -0.001240824 -0.000487226 16 1 0.001371820 0.001251561 -0.000486983 ------------------------------------------------------------------- Cartesian Forces: Max 0.052248069 RMS 0.017000670 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 = 0.000006750 at pt 29 Maximum DWI gradient std dev = 0.001431602 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.61279 # 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 1.246038 -0.666909 -0.303115 2 6 0 1.240668 0.676248 -0.303036 3 6 0 0.157356 1.357224 0.453692 4 6 0 -1.304705 0.760194 -0.171186 5 6 0 -1.299077 -0.769561 -0.171468 6 6 0 0.168240 -1.356433 0.453565 7 1 0 1.908118 -1.257729 -0.924859 8 1 0 1.898044 1.272421 -0.924651 9 1 0 0.170838 2.447828 0.365636 10 1 0 -2.091970 1.184059 0.462463 11 1 0 -2.082897 -1.199576 0.462191 12 1 0 0.189660 -2.446810 0.364993 13 1 0 -1.396674 1.182803 -1.178994 14 1 0 -1.387560 -1.192581 -1.179347 15 1 0 0.159110 -1.095128 1.523571 16 1 0 0.150517 1.095616 1.523704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343168 0.000000 3 C 2.419731 1.486583 0.000000 4 C 2.925803 2.550168 1.698393 0.000000 5 C 2.550584 2.925402 2.652402 1.529766 0.000000 6 C 1.486492 2.419574 2.713679 2.653298 1.699442 7 H 1.083505 2.138322 3.435629 3.868110 3.330466 8 H 2.138322 1.083500 2.221939 3.329818 3.867629 9 H 3.362272 2.174892 1.094237 2.305106 3.577810 10 H 3.892877 3.456925 2.255999 1.095882 2.201631 11 H 3.457057 3.892348 3.399417 2.201692 1.095815 12 H 2.174938 3.362198 3.805205 3.578476 2.305925 13 H 3.342533 2.824796 2.260774 1.096692 2.199172 14 H 2.824881 3.341859 3.399277 2.199223 1.096629 15 H 2.168310 2.764785 2.675570 2.908123 2.259526 16 H 2.764765 2.168243 1.101549 2.258945 2.907544 6 7 8 9 10 6 C 0.000000 7 H 2.221930 0.000000 8 H 3.435488 2.530171 0.000000 9 H 3.805278 4.291232 2.455537 0.000000 10 H 3.400400 4.887504 4.225175 2.593605 0.000000 11 H 2.256612 4.225576 4.886921 4.288613 2.383652 12 H 1.094178 2.455755 4.291205 4.894675 4.289352 13 H 3.400283 4.116118 3.305735 2.538359 1.782644 14 H 2.261363 3.306131 4.115373 4.250665 2.973239 15 H 1.101488 3.013350 3.824000 3.727398 3.374612 16 H 2.675454 3.823984 3.013229 1.780453 2.482499 11 12 13 14 15 11 H 0.000000 12 H 2.594139 0.000000 13 H 2.973234 4.251405 0.000000 14 H 1.782748 2.538838 2.375401 0.000000 15 H 2.482747 1.780528 3.861773 3.115678 0.000000 16 H 3.373848 3.727321 3.115442 3.861089 2.190761 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911925 4.3464430 2.6439517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9036954191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217748994055E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002429610 0.001590118 -0.003163256 2 6 -0.002404689 -0.001591257 -0.003169642 3 6 -0.044821695 -0.014296780 -0.020251911 4 6 0.046193091 0.011108832 0.021818227 5 6 0.046431358 -0.010876915 0.021882804 6 6 -0.045124847 0.014063264 -0.020325374 7 1 0.001988992 -0.001112195 0.003630823 8 1 0.001980868 0.001126623 0.003627336 9 1 -0.002031022 -0.000781797 -0.001439053 10 1 0.000079525 -0.001549952 -0.000623321 11 1 0.000070696 0.001545038 -0.000622044 12 1 -0.002049408 0.000773198 -0.001444050 13 1 0.000092065 -0.001640724 0.000667989 14 1 0.000080609 0.001634655 0.000670874 15 1 0.000976789 -0.001153826 -0.000630586 16 1 0.000967278 0.001161716 -0.000628815 ------------------------------------------------------------------- Cartesian Forces: Max 0.046431358 RMS 0.015042564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007283 at pt 19 Maximum DWI gradient std dev = 0.001509382 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.87409 # 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 1.244967 -0.666366 -0.304214 2 6 0 1.239607 0.675705 -0.304137 3 6 0 0.140896 1.352049 0.445982 4 6 0 -1.287600 0.764011 -0.163019 5 6 0 -1.281879 -0.773296 -0.163274 6 6 0 0.151660 -1.351338 0.445824 7 1 0 1.917302 -1.262854 -0.908020 8 1 0 1.907193 1.277611 -0.907829 9 1 0 0.161445 2.444482 0.358726 10 1 0 -2.091197 1.177163 0.460200 11 1 0 -2.082161 -1.192703 0.459935 12 1 0 0.180183 -2.443501 0.358061 13 1 0 -1.395763 1.175363 -1.176003 14 1 0 -1.386698 -1.185169 -1.176340 15 1 0 0.162927 -1.100416 1.520601 16 1 0 0.154296 1.100936 1.520744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342082 0.000000 3 C 2.419869 1.492409 0.000000 4 C 2.912011 2.532683 1.660504 0.000000 5 C 2.533031 2.911587 2.629177 1.537317 0.000000 6 C 1.492335 2.419706 2.703409 2.629992 1.661375 7 H 1.082781 2.140550 3.438990 3.864531 3.321005 8 H 2.140548 1.082777 2.226690 3.320426 3.864035 9 H 3.360191 2.174946 1.096105 2.279459 3.565075 10 H 3.887533 3.453972 2.238979 1.097664 2.201819 11 H 3.454089 3.887016 3.379044 2.201847 1.097608 12 H 2.174989 3.360109 3.796771 3.565675 2.280132 13 H 3.335481 2.820457 2.241289 1.098656 2.199059 14 H 2.820535 3.334826 3.376825 2.199077 1.098603 15 H 2.165446 2.764690 2.677662 2.900809 2.242746 16 H 2.764668 2.165390 1.103789 2.242240 2.900217 6 7 8 9 10 6 C 0.000000 7 H 2.226705 0.000000 8 H 3.438844 2.540485 0.000000 9 H 3.796832 4.293252 2.452221 0.000000 10 H 3.379931 4.888126 4.227140 2.586656 0.000000 11 H 2.239491 4.227520 4.887553 4.274708 2.369884 12 H 1.096054 2.452442 4.293218 4.888018 4.275372 13 H 3.377730 4.122271 3.315402 2.528033 1.777862 14 H 2.241779 3.315788 4.121542 4.234093 2.958918 15 H 1.103736 3.000402 3.820307 3.730449 3.375335 16 H 2.677519 3.820286 3.000305 1.776359 2.484512 11 12 13 14 15 11 H 0.000000 12 H 2.587097 0.000000 13 H 2.958914 4.234753 0.000000 14 H 1.777954 2.528419 2.360549 0.000000 15 H 2.484744 1.776422 3.857506 3.111593 0.000000 16 H 3.374586 3.730353 3.111376 3.856838 2.201368 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6179552 4.4040665 2.6636123 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2060656632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000216 0.000000 0.000339 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142820357457E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002819914 0.001055229 -0.002370284 2 6 -0.002791527 -0.001058231 -0.002375982 3 6 -0.036771141 -0.011312079 -0.017884878 4 6 0.038533119 0.007841546 0.018670992 5 6 0.038748838 -0.007670206 0.018738097 6 6 -0.037058870 0.011143289 -0.017964130 7 1 0.001784946 -0.000977499 0.003468843 8 1 0.001779047 0.000989794 0.003464986 9 1 -0.001886261 -0.000608081 -0.001445965 10 1 0.000289863 -0.001372081 -0.000379455 11 1 0.000283295 0.001367572 -0.000378327 12 1 -0.001902623 0.000600766 -0.001450649 13 1 0.000274895 -0.001501845 0.000638642 14 1 0.000265468 0.001496087 0.000642188 15 1 0.000639005 -0.001084397 -0.000688566 16 1 0.000631862 0.001090137 -0.000685511 ------------------------------------------------------------------- Cartesian Forces: Max 0.038748838 RMS 0.012511628 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007992 at pt 19 Maximum DWI gradient std dev = 0.001813803 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 3.13537 # 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 1.243521 -0.665927 -0.305168 2 6 0 1.238177 0.675264 -0.305094 3 6 0 0.124866 1.347315 0.437811 4 6 0 -1.270641 0.767090 -0.154660 5 6 0 -1.264822 -0.776306 -0.154882 6 6 0 0.135495 -1.346672 0.437614 7 1 0 1.927456 -1.268302 -0.888492 8 1 0 1.917318 1.283127 -0.888324 9 1 0 0.150963 2.441502 0.350188 10 1 0 -2.089311 1.169833 0.458813 11 1 0 -2.080307 -1.185402 0.458555 12 1 0 0.169612 -2.440559 0.349496 13 1 0 -1.393908 1.167126 -1.172652 14 1 0 -1.384892 -1.176968 -1.172968 15 1 0 0.165912 -1.106658 1.516830 16 1 0 0.157245 1.107208 1.516991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341201 0.000000 3 C 2.420031 1.497672 0.000000 4 C 2.897792 2.515000 1.623306 0.000000 5 C 2.515264 2.897347 2.606201 1.543407 0.000000 6 C 1.497618 2.419865 2.694008 2.606913 1.623963 7 H 1.082077 2.143107 3.442363 3.861237 3.312232 8 H 2.143102 1.082076 2.230614 3.311743 3.860728 9 H 3.358465 2.175092 1.098000 2.253770 3.551595 10 H 3.880909 3.449685 2.221379 1.099442 2.200878 11 H 3.449777 3.880409 3.358255 2.200868 1.099401 12 H 2.175129 3.358373 3.789168 3.552114 2.254270 13 H 3.326957 2.814685 2.220976 1.100696 2.197600 14 H 2.814746 3.326328 3.353503 2.197582 1.100657 15 H 2.162212 2.764851 2.681035 2.892835 2.225029 16 H 2.764827 2.162171 1.106042 2.224625 2.892241 6 7 8 9 10 6 C 0.000000 7 H 2.230655 0.000000 8 H 3.442216 2.551450 0.000000 9 H 3.789214 4.295684 2.448623 0.000000 10 H 3.359019 4.888165 4.228557 2.578327 0.000000 11 H 2.221762 4.228898 4.887610 4.259664 2.355252 12 H 1.097961 2.448839 4.295639 4.882096 4.260236 13 H 3.354283 4.128380 3.325435 2.515890 1.773492 14 H 2.221340 3.325796 4.127673 4.215706 2.943873 15 H 1.106001 2.985756 3.816184 3.735065 3.374587 16 H 2.680868 3.816156 2.985690 1.772515 2.484085 11 12 13 14 15 11 H 0.000000 12 H 2.578653 0.000000 13 H 2.943869 4.216269 0.000000 14 H 1.773567 2.516157 2.344111 0.000000 15 H 2.484280 1.772562 3.851811 3.105632 0.000000 16 H 3.373868 3.734950 3.105454 3.851172 2.213883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457754 4.4637826 2.6832111 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264004432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825836059008E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=6.03D-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 -0.002845132 0.000632919 -0.001530339 2 6 -0.002812201 -0.000634821 -0.001534618 3 6 -0.027021448 -0.007475408 -0.014558040 4 6 0.028889811 0.004427124 0.014607600 5 6 0.029059579 -0.004321189 0.014667346 6 6 -0.027264222 0.007373780 -0.014633171 7 1 0.001535332 -0.000780094 0.003167386 8 1 0.001532340 0.000789955 0.003163437 9 1 -0.001626165 -0.000382504 -0.001417890 10 1 0.000386214 -0.001130967 -0.000144738 11 1 0.000381769 0.001126193 -0.000143747 12 1 -0.001639311 0.000376754 -0.001421922 13 1 0.000331890 -0.001298422 0.000543079 14 1 0.000324416 0.001292310 0.000546696 15 1 0.000386090 -0.001040321 -0.000657429 16 1 0.000381038 0.001044689 -0.000653650 ------------------------------------------------------------------- Cartesian Forces: Max 0.029059579 RMS 0.009379935 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 = 0.000008676 at pt 19 Maximum DWI gradient std dev = 0.002625905 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 3.39660 # 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 1.241624 -0.665566 -0.305873 2 6 0 1.236304 0.674904 -0.305801 3 6 0 0.109622 1.343628 0.428925 4 6 0 -1.254158 0.769066 -0.146019 5 6 0 -1.248242 -0.778231 -0.146205 6 6 0 0.120104 -1.343034 0.428679 7 1 0 1.939682 -1.274120 -0.864372 8 1 0 1.929529 1.289021 -0.864235 9 1 0 0.138929 2.439391 0.338484 10 1 0 -2.086365 1.161851 0.458757 11 1 0 -2.077390 -1.177465 0.458506 12 1 0 0.157486 -2.438488 0.337763 13 1 0 -1.391446 1.157588 -1.168968 14 1 0 -1.382485 -1.167484 -1.169256 15 1 0 0.168422 -1.115293 1.512166 16 1 0 0.159719 1.115877 1.512356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340481 0.000000 3 C 2.420376 1.502141 0.000000 4 C 2.883166 2.497358 1.587632 0.000000 5 C 2.497522 2.882714 2.583961 1.547309 0.000000 6 C 1.502111 2.420215 2.686683 2.584539 1.588038 7 H 1.081455 2.146028 3.445917 3.858919 3.305227 8 H 2.146018 1.081457 2.233228 3.304853 3.858410 9 H 3.357364 2.175489 1.099879 2.228322 3.537267 10 H 3.872934 3.444096 2.203699 1.101182 2.198260 11 H 3.444149 3.872467 3.337635 2.198214 1.101158 12 H 2.175516 3.357265 3.783517 3.537681 2.228620 13 H 3.316908 2.807689 2.200245 1.102824 2.194071 14 H 2.807721 3.316324 3.329602 2.194016 1.102802 15 H 2.158537 2.765896 2.687594 2.885155 2.206976 16 H 2.765866 2.158515 1.108243 2.206702 2.884584 6 7 8 9 10 6 C 0.000000 7 H 2.233292 0.000000 8 H 3.445775 2.563161 0.000000 9 H 3.783548 4.298807 2.444613 0.000000 10 H 3.338242 4.888116 4.230116 2.568755 0.000000 11 H 2.203924 4.230392 4.887596 4.243598 2.339333 12 H 1.099855 2.444811 4.298750 4.877914 4.244048 13 H 3.330221 4.135505 3.337517 2.501495 1.769864 14 H 2.200452 3.337831 4.134839 4.194940 2.927743 15 H 1.108217 2.968252 3.811759 3.743551 3.373295 16 H 2.687410 3.811717 2.968230 1.769208 2.481346 11 12 13 14 15 11 H 0.000000 12 H 2.568935 0.000000 13 H 2.927740 4.195377 0.000000 14 H 1.769916 2.501613 2.325089 0.000000 15 H 2.481478 1.769234 3.845472 3.098074 0.000000 16 H 3.372636 3.743419 3.097959 3.844889 2.231187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737983 4.5251601 2.7019014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8574391291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000334 -0.000001 0.000500 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400153758383E-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=8.46D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002328857 0.000276485 -0.000579551 2 6 -0.002292661 -0.000273320 -0.000581384 3 6 -0.015790948 -0.002856505 -0.010300789 4 6 0.017328508 0.001146466 0.009659805 5 6 0.017421987 -0.001105237 0.009698227 6 6 -0.015949266 0.002817044 -0.010356467 7 1 0.001212643 -0.000484609 0.002652211 8 1 0.001213268 0.000491791 0.002648787 9 1 -0.001217228 -0.000113086 -0.001342572 10 1 0.000354112 -0.000803978 0.000068359 11 1 0.000351187 0.000798802 0.000069112 12 1 -0.001225473 0.000109062 -0.001345354 13 1 0.000235831 -0.000996593 0.000391331 14 1 0.000229982 0.000989898 0.000394062 15 1 0.000230356 -0.001028079 -0.000539658 16 1 0.000226559 0.001031857 -0.000536120 ------------------------------------------------------------------- Cartesian Forces: Max 0.017421987 RMS 0.005717717 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 = 0.000008738 at pt 19 Maximum DWI gradient std dev = 0.005014418 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26094 NET REACTION COORDINATE UP TO THIS POINT = 3.65755 # 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 1.239351 -0.665290 -0.305692 2 6 0 1.234079 0.674638 -0.305620 3 6 0 0.096611 1.343188 0.418534 4 6 0 -1.239820 0.769061 -0.136980 5 6 0 -1.233840 -0.778212 -0.137136 6 6 0 0.106959 -1.342614 0.418236 7 1 0 1.957013 -1.279656 -0.831466 8 1 0 1.946887 1.294660 -0.831365 9 1 0 0.124799 2.439912 0.318523 10 1 0 -2.082479 1.153241 0.461670 11 1 0 -2.073541 -1.168932 0.461426 12 1 0 0.143282 -2.439049 0.317776 13 1 0 -1.390023 1.146058 -1.164759 14 1 0 -1.381138 -1.156058 -1.165019 15 1 0 0.171408 -1.131372 1.506181 16 1 0 0.162646 1.132017 1.506408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339938 0.000000 3 C 2.421640 1.505055 0.000000 4 C 2.869166 2.481437 1.557006 0.000000 5 C 2.481498 2.868759 2.564997 1.547285 0.000000 6 C 1.505041 2.421501 2.685822 2.565395 1.557154 7 H 1.081167 2.149048 3.450058 3.859960 3.303798 8 H 2.149033 1.081171 2.233410 3.303563 3.859505 9 H 3.357700 2.176293 1.101635 2.204860 3.522761 10 H 3.863994 3.437637 2.187779 1.102747 2.193004 11 H 3.437641 3.863607 3.319963 2.192943 1.102741 12 H 2.176304 3.357604 3.783867 3.523031 2.204946 13 H 3.306446 2.801119 2.180770 1.104996 2.187057 14 H 2.801117 3.305960 3.307207 2.186988 1.104992 15 H 2.154209 2.770120 2.704075 2.881525 2.190875 16 H 2.770074 2.154207 1.110146 2.190747 2.881039 6 7 8 9 10 6 C 0.000000 7 H 2.233476 0.000000 8 H 3.449935 2.574335 0.000000 9 H 3.783881 4.302867 2.440051 0.000000 10 H 3.320364 4.889650 4.234115 2.558923 0.000000 11 H 2.187833 4.234288 4.889217 4.228105 2.322190 12 H 1.101627 2.440198 4.302801 4.878996 4.228388 13 H 3.307615 4.147026 3.356814 2.483720 1.767715 14 H 2.180810 3.357050 4.146456 4.171300 2.910474 15 H 1.110135 2.945329 3.808159 3.763877 3.374976 16 H 2.703889 3.808092 2.945361 1.767227 2.476392 11 12 13 14 15 11 H 0.000000 12 H 2.558933 0.000000 13 H 2.910473 4.171562 0.000000 14 H 1.767742 2.483667 2.302134 0.000000 15 H 2.476433 1.767234 3.841702 3.089711 0.000000 16 H 3.374447 3.763739 3.089678 3.841234 2.263406 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6973528 4.5840895 2.7155553 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1560769019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000474 -0.000001 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165436818631E-02 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-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 -0.000922454 -0.000039440 0.000583620 2 6 -0.000890166 0.000052550 0.000585551 3 6 -0.004753844 0.001785577 -0.005684719 4 6 0.005265062 -0.000929475 0.004420786 5 6 0.005266450 0.000918949 0.004426532 6 6 -0.004795831 -0.001783297 -0.005704776 7 1 0.000728818 -0.000035698 0.001786442 8 1 0.000733332 0.000039917 0.001784875 9 1 -0.000622814 0.000131178 -0.001187179 10 1 0.000195325 -0.000370597 0.000234534 11 1 0.000192859 0.000366398 0.000234705 12 1 -0.000624400 -0.000133367 -0.001187734 13 1 -0.000042378 -0.000543867 0.000228064 14 1 -0.000046935 0.000537525 0.000228764 15 1 0.000160576 -0.001034767 -0.000375722 16 1 0.000156402 0.001038411 -0.000373744 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704776 RMS 0.002189813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014476120 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 = 0.25793 NET REACTION COORDINATE UP TO THIS POINT = 3.91547 # 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 1.239062 -0.665138 -0.301943 2 6 0 1.233865 0.674532 -0.301860 3 6 0 0.091097 1.351279 0.406182 4 6 0 -1.235019 0.767286 -0.129014 5 6 0 -1.229076 -0.776500 -0.129175 6 6 0 0.101420 -1.350687 0.405862 7 1 0 1.979734 -1.279861 -0.794902 8 1 0 1.969733 1.295021 -0.794797 9 1 0 0.113710 2.446908 0.281716 10 1 0 -2.078999 1.147605 0.471691 11 1 0 -2.070134 -1.163383 0.471437 12 1 0 0.132232 -2.446070 0.280992 13 1 0 -1.397431 1.136444 -1.159264 14 1 0 -1.388660 -1.146624 -1.159522 15 1 0 0.175659 -1.165014 1.498560 16 1 0 0.166736 1.165770 1.498818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339681 0.000000 3 C 2.425944 1.505067 0.000000 4 C 2.864058 2.476665 1.544690 0.000000 5 C 2.476682 2.863807 2.560646 1.543797 0.000000 6 C 1.505057 2.425864 2.701986 2.560854 1.544724 7 H 1.081428 2.149201 3.454337 3.868961 3.315573 8 H 2.149188 1.081432 2.230423 3.315450 3.868673 9 H 3.360343 2.176378 1.102907 2.192920 3.516001 10 H 3.859285 3.434712 2.180618 1.103535 2.187598 11 H 3.434697 3.859058 3.316429 2.187565 1.103536 12 H 2.176374 3.360278 3.799635 3.516126 2.192912 13 H 3.306327 2.805748 2.170827 1.106377 2.179170 14 H 2.805744 3.306030 3.298580 2.179130 1.106380 15 H 2.150003 2.783028 2.744480 2.893578 2.184890 16 H 2.782957 2.150005 1.110850 2.184843 2.893278 6 7 8 9 10 6 C 0.000000 7 H 2.230451 0.000000 8 H 3.454265 2.574901 0.000000 9 H 3.799643 4.304643 2.435270 0.000000 10 H 3.316628 4.895933 4.244756 2.555828 0.000000 11 H 2.180603 4.244833 4.895674 4.223668 2.311005 12 H 1.102908 2.435334 4.304590 4.893013 4.223791 13 H 3.298787 4.168517 3.390542 2.465216 1.767674 14 H 2.170808 3.390690 4.168148 4.153042 2.898432 15 H 1.110845 2.920247 3.811819 3.811893 3.389122 16 H 2.744335 3.811721 2.920303 1.767898 2.469544 11 12 13 14 15 11 H 0.000000 12 H 2.555772 0.000000 13 H 2.898434 4.153145 0.000000 14 H 1.767686 2.465107 2.283085 0.000000 15 H 2.469528 1.767898 3.851668 3.084288 0.000000 16 H 3.388813 3.811781 3.084295 3.851389 2.330801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963486 4.6134516 2.7083425 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2163833788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000491 0.000000 0.000343 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586933544582E-03 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000610309 -0.000137964 0.001528648 2 6 0.000628043 0.000155987 0.001533243 3 6 -0.000444280 0.003141641 -0.003414853 4 6 -0.000119055 -0.000317663 0.001846655 5 6 -0.000137213 0.000295552 0.001841324 6 6 -0.000433632 -0.003135158 -0.003415825 7 1 0.000257496 0.000240687 0.000835020 8 1 0.000261888 -0.000239154 0.000836133 9 1 -0.000155348 0.000054660 -0.000940887 10 1 0.000076900 -0.000070977 0.000304434 11 1 0.000074989 0.000069712 0.000304014 12 1 -0.000154287 -0.000055663 -0.000939704 13 1 -0.000300384 -0.000151966 0.000178074 14 1 -0.000302962 0.000147557 0.000177757 15 1 0.000071446 -0.000931419 -0.000337048 16 1 0.000066090 0.000934167 -0.000336983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415825 RMS 0.001135375 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 = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029663981 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 = 0.25036 NET REACTION COORDINATE UP TO THIS POINT = 4.16583 # 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 1.241842 -0.664993 -0.295346 2 6 0 1.236698 0.674444 -0.295244 3 6 0 0.089855 1.362092 0.393743 4 6 0 -1.236801 0.766748 -0.122869 5 6 0 -1.230904 -0.776034 -0.123044 6 6 0 0.100223 -1.361484 0.393422 7 1 0 1.997225 -1.275846 -0.770834 8 1 0 1.987353 1.291143 -0.770676 9 1 0 0.109293 2.454882 0.241008 10 1 0 -2.075947 1.145438 0.486279 11 1 0 -2.067147 -1.161245 0.486009 12 1 0 0.127903 -2.454048 0.240339 13 1 0 -1.413147 1.132410 -1.152524 14 1 0 -1.404455 -1.142775 -1.152792 15 1 0 0.177927 -1.203349 1.490189 16 1 0 0.168768 1.204201 1.490462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339447 0.000000 3 C 2.431253 1.504264 0.000000 4 C 2.867630 2.481216 1.543159 0.000000 5 C 2.481228 2.867507 2.565746 1.542793 0.000000 6 C 1.504259 2.431221 2.723595 2.565845 1.543175 7 H 1.081588 2.146676 3.457313 3.879558 3.330204 8 H 2.146671 1.081590 2.227421 3.330138 3.879411 9 H 3.362137 2.174527 1.103584 2.189560 3.516743 10 H 3.859576 3.436020 2.178578 1.103918 2.185733 11 H 3.436014 3.859469 3.320904 2.185718 1.103918 12 H 2.174520 3.362103 3.819412 3.516798 2.189551 13 H 3.318792 2.822471 2.168573 1.106796 2.176052 14 H 2.822477 3.318638 3.301376 2.176034 1.106797 15 H 2.147063 2.799085 2.791315 2.912850 2.184015 16 H 2.799015 2.147059 1.110834 2.183994 2.912699 6 7 8 9 10 6 C 0.000000 7 H 2.227429 0.000000 8 H 3.457284 2.567008 0.000000 9 H 3.819419 4.301912 2.430001 0.000000 10 H 3.320994 4.902416 4.255770 2.559312 0.000000 11 H 2.178569 4.255808 4.902289 4.227682 2.306701 12 H 1.103584 2.430020 4.301880 4.908966 4.227735 13 H 3.301477 4.192377 3.425552 2.451262 1.767809 14 H 2.168563 3.425642 4.192175 4.144544 2.893678 15 H 1.110829 2.902985 3.822045 3.866242 3.406550 16 H 2.791225 3.821956 2.903026 1.768864 2.459794 11 12 13 14 15 11 H 0.000000 12 H 2.559285 0.000000 13 H 2.893676 4.144585 0.000000 14 H 1.767815 2.451198 2.275201 0.000000 15 H 2.459778 1.768863 3.869266 3.081063 0.000000 16 H 3.406403 3.866170 3.081069 3.869124 2.407568 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809641 4.6164663 2.6886881 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093385527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000105 0.000000 -0.000153 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138805843847E-03 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.32D-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 0.000765753 -0.000057609 0.001575351 2 6 0.000774502 0.000069466 0.001579823 3 6 -0.000198506 0.002409739 -0.002749028 4 6 -0.000511410 -0.000004769 0.001323127 5 6 -0.000518738 -0.000008977 0.001320649 6 6 -0.000185996 -0.002406598 -0.002749199 7 1 0.000216206 0.000130118 0.000456166 8 1 0.000218258 -0.000128806 0.000457527 9 1 -0.000065592 -0.000062303 -0.000737131 10 1 0.000087776 -0.000042632 0.000275743 11 1 0.000086685 0.000042558 0.000275499 12 1 -0.000065610 0.000061408 -0.000736160 13 1 -0.000314853 -0.000066408 0.000180648 14 1 -0.000316022 0.000063170 0.000180518 15 1 0.000016320 -0.000740871 -0.000326550 16 1 0.000011228 0.000742515 -0.000326983 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749199 RMS 0.000917307 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 = 0.025181859 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 = 0.26063 NET REACTION COORDINATE UP TO THIS POINT = 4.42646 # 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 1.245643 -0.664819 -0.287911 2 6 0 1.240532 0.674315 -0.287789 3 6 0 0.088840 1.372366 0.380699 4 6 0 -1.239541 0.766526 -0.116834 5 6 0 -1.233668 -0.775867 -0.117017 6 6 0 0.099268 -1.371750 0.380379 7 1 0 2.013408 -1.271894 -0.749330 8 1 0 2.003631 1.287315 -0.749117 9 1 0 0.106000 2.461387 0.199382 10 1 0 -2.072236 1.143393 0.502896 11 1 0 -2.063480 -1.159202 0.502615 12 1 0 0.124677 -2.460559 0.198761 13 1 0 -1.431769 1.129747 -1.144749 14 1 0 -1.423121 -1.140288 -1.145022 15 1 0 0.179095 -1.241858 1.480721 16 1 0 0.169666 1.242779 1.481006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339144 0.000000 3 C 2.436259 1.503511 0.000000 4 C 2.873004 2.487667 1.542458 0.000000 5 C 2.487674 2.872952 2.571314 1.542404 0.000000 6 C 1.503509 2.436250 2.744137 2.571353 1.542465 7 H 1.082087 2.144315 3.460208 3.890615 3.345051 8 H 2.144315 1.082088 2.224892 3.345021 3.890550 9 H 3.362946 2.172124 1.104145 2.187013 3.517759 10 H 3.860483 3.437971 2.176605 1.104299 2.184273 11 H 3.437970 3.860442 3.325084 2.184267 1.104299 12 H 2.172118 3.362930 3.837409 3.517779 2.187008 13 H 3.335142 2.843060 2.167511 1.107018 2.174130 14 H 2.843063 3.335068 3.305644 2.174123 1.107019 15 H 2.144424 2.815314 2.837669 2.932289 2.183074 16 H 2.815266 2.144421 1.110857 2.183066 2.932227 6 7 8 9 10 6 C 0.000000 7 H 2.224893 0.000000 8 H 3.460201 2.559228 0.000000 9 H 3.837414 4.298331 2.424686 0.000000 10 H 3.325114 4.908581 4.266256 2.563969 0.000000 11 H 2.176601 4.266272 4.908530 4.231697 2.302612 12 H 1.104145 2.424687 4.298314 4.921982 4.231713 13 H 3.305688 4.218231 3.461694 2.438173 1.767800 14 H 2.167508 3.461737 4.218131 4.137353 2.890015 15 H 1.110854 2.887687 3.833774 3.919336 3.422580 16 H 2.837622 3.833714 2.887708 1.769638 2.448000 11 12 13 14 15 11 H 0.000000 12 H 2.563959 0.000000 13 H 2.890009 4.137371 0.000000 14 H 1.767802 2.438144 2.270051 0.000000 15 H 2.447992 1.769637 3.887478 3.077651 0.000000 16 H 3.422529 3.919297 3.077655 3.887416 2.484655 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664650 4.6144279 2.6679259 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856352638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716141882549E-03 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-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 0.000642729 -0.000056644 0.001278229 2 6 0.000646174 0.000063570 0.001281352 3 6 -0.000141464 0.001726838 -0.002147611 4 6 -0.000453497 0.000023727 0.001008902 5 6 -0.000456005 -0.000031004 0.001008003 6 6 -0.000130330 -0.001725526 -0.002147765 7 1 0.000155612 0.000088725 0.000344134 8 1 0.000156647 -0.000087839 0.000345024 9 1 -0.000044763 -0.000124599 -0.000555436 10 1 0.000091376 -0.000037979 0.000213764 11 1 0.000090780 0.000038343 0.000213694 12 1 -0.000045542 0.000123796 -0.000554904 13 1 -0.000255507 -0.000047496 0.000171286 14 1 -0.000256088 0.000045209 0.000171240 15 1 0.000002064 -0.000565938 -0.000314741 16 1 -0.000002186 0.000566815 -0.000315171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147765 RMS 0.000705367 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 = 0.033026427 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.68774 # 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 1.249702 -0.664639 -0.280292 2 6 0 1.244608 0.674172 -0.280154 3 6 0 0.087825 1.381966 0.367394 4 6 0 -1.242480 0.766309 -0.110774 5 6 0 -1.236619 -0.775689 -0.110959 6 6 0 0.098319 -1.381348 0.367075 7 1 0 2.029277 -1.268281 -0.727453 8 1 0 2.019564 1.283820 -0.727198 9 1 0 0.102873 2.466450 0.157729 10 1 0 -2.068073 1.141356 0.520120 11 1 0 -2.059345 -1.157150 0.519834 12 1 0 0.121597 -2.465633 0.157140 13 1 0 -1.451156 1.127432 -1.136400 14 1 0 -1.442534 -1.138139 -1.136675 15 1 0 0.180010 -1.279912 1.470337 16 1 0 0.170296 1.280880 1.470632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338821 0.000000 3 C 2.440912 1.502811 0.000000 4 C 2.878771 2.494552 1.541879 0.000000 5 C 2.494553 2.878752 2.576519 1.542008 0.000000 6 C 1.502810 2.440911 2.763334 2.576531 1.541881 7 H 1.082624 2.142173 3.462909 3.901826 3.359880 8 H 2.142173 1.082624 2.222472 3.359870 3.901801 9 H 3.363153 2.169691 1.104667 2.184617 3.518223 10 H 3.861335 3.439848 2.174653 1.104668 2.182805 11 H 3.439849 3.861324 3.328767 2.182803 1.104668 12 H 2.169688 3.363147 3.853488 3.518228 2.184614 13 H 3.352473 2.864568 2.166714 1.107188 2.172423 14 H 2.864564 3.352437 3.309857 2.172421 1.107188 15 H 2.141846 2.831259 2.882807 2.951340 2.182103 16 H 2.831236 2.141843 1.110924 2.182101 2.951324 6 7 8 9 10 6 C 0.000000 7 H 2.222471 0.000000 8 H 3.462908 2.552119 0.000000 9 H 3.853491 4.294507 2.419796 0.000000 10 H 3.328770 4.914374 4.276081 2.569087 0.000000 11 H 2.174652 4.276085 4.914358 4.235184 2.298522 12 H 1.104667 2.419794 4.294500 4.932118 4.235183 13 H 3.309877 4.245008 3.498256 2.425437 1.767721 14 H 2.166712 3.498267 4.244958 4.129990 2.886583 15 H 1.110923 2.872317 3.845236 3.970405 3.437925 16 H 2.882789 3.845206 2.872326 1.770264 2.435824 11 12 13 14 15 11 H 0.000000 12 H 2.569082 0.000000 13 H 2.886576 4.130002 0.000000 14 H 1.767722 2.425429 2.265587 0.000000 15 H 2.435823 1.770263 3.905264 3.073965 0.000000 16 H 3.437921 3.970389 3.073966 3.905242 2.560810 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537035 4.6108761 2.6477555 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8650584718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000072 0.000000 -0.000202 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115160658078E-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=8.90D-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=9.48D-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 0.000467743 -0.000066183 0.000957587 2 6 0.000468556 0.000070251 0.000959198 3 6 -0.000095560 0.001208968 -0.001581653 4 6 -0.000330063 0.000037156 0.000743853 5 6 -0.000330563 -0.000040888 0.000743614 6 6 -0.000086916 -0.001208559 -0.001581849 7 1 0.000090422 0.000070109 0.000268202 8 1 0.000090985 -0.000069644 0.000268652 9 1 -0.000030818 -0.000161082 -0.000394991 10 1 0.000084876 -0.000030836 0.000149548 11 1 0.000084544 0.000031351 0.000149543 12 1 -0.000032004 0.000160511 -0.000394758 13 1 -0.000185002 -0.000037157 0.000150418 14 1 -0.000185339 0.000035618 0.000150407 15 1 -0.000003816 -0.000417751 -0.000293737 16 1 -0.000007045 0.000418136 -0.000294034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581849 RMS 0.000516206 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 = 0.045049833 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 4.94906 # 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 1.253731 -0.664459 -0.272576 2 6 0 1.248646 0.674022 -0.272429 3 6 0 0.086815 1.391140 0.353949 4 6 0 -1.245382 0.766096 -0.104675 5 6 0 -1.239525 -0.775505 -0.104860 6 6 0 0.097376 -1.390523 0.353629 7 1 0 2.044706 -1.264885 -0.705081 8 1 0 2.035034 1.280537 -0.704803 9 1 0 0.099852 2.470312 0.115981 10 1 0 -2.063527 1.139375 0.537483 11 1 0 -2.054818 -1.155143 0.537197 12 1 0 0.118608 -2.469509 0.115409 13 1 0 -1.470633 1.125242 -1.127656 14 1 0 -1.462030 -1.136106 -1.127931 15 1 0 0.180831 -1.317939 1.459133 16 1 0 0.170827 1.318935 1.459436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338491 0.000000 3 C 2.445346 1.502152 0.000000 4 C 2.884484 2.501359 1.541351 0.000000 5 C 2.501357 2.884477 2.581479 1.541612 0.000000 6 C 1.502151 2.445346 2.781683 2.581481 1.541352 7 H 1.083149 2.140155 3.465452 3.912806 3.374305 8 H 2.140155 1.083150 2.220078 3.374305 3.912797 9 H 3.362916 2.167313 1.105174 2.182360 3.518243 10 H 3.861893 3.441366 2.172795 1.105018 2.181364 11 H 3.441366 3.861893 3.332226 2.181363 1.105018 12 H 2.167312 3.362914 3.868142 3.518244 2.182360 13 H 3.369919 2.886086 2.165986 1.107346 2.170798 14 H 2.886077 3.369898 3.313889 2.170797 1.107346 15 H 2.139385 2.847182 2.927351 2.970316 2.181220 16 H 2.847174 2.139383 1.111023 2.181219 2.970318 6 7 8 9 10 6 C 0.000000 7 H 2.220078 0.000000 8 H 3.465452 2.545441 0.000000 9 H 3.868143 4.290489 2.415405 0.000000 10 H 3.332219 4.919554 4.285021 2.574737 0.000000 11 H 2.172796 4.285020 4.919552 4.238391 2.294534 12 H 1.105174 2.415404 4.290487 4.939857 4.238384 13 H 3.313900 4.271872 3.534491 2.412938 1.767600 14 H 2.165986 3.534485 4.271845 4.122262 2.883264 15 H 1.111023 2.856688 3.856522 4.020132 3.453255 16 H 2.927348 3.856512 2.856689 1.770756 2.423752 11 12 13 14 15 11 H 0.000000 12 H 2.574732 0.000000 13 H 2.883256 4.122273 0.000000 14 H 1.767600 2.412939 2.261365 0.000000 15 H 2.423756 1.770756 3.922747 3.070008 0.000000 16 H 3.453271 4.020129 3.070008 3.922742 2.636893 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416704 4.6071082 2.6283760 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7489644344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146075286469E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=2.79D-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=9.48D-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 0.000290251 -0.000076199 0.000665629 2 6 0.000289980 0.000078478 0.000666188 3 6 -0.000052770 0.000807803 -0.001061525 4 6 -0.000199821 0.000049572 0.000507256 5 6 -0.000199627 -0.000051412 0.000507211 6 6 -0.000046759 -0.000807705 -0.001061723 7 1 0.000031442 0.000056978 0.000196862 8 1 0.000031820 -0.000056872 0.000197028 9 1 -0.000019037 -0.000187114 -0.000253018 10 1 0.000075026 -0.000024080 0.000090622 11 1 0.000074819 0.000024606 0.000090635 12 1 -0.000020458 0.000186787 -0.000252932 13 1 -0.000117845 -0.000029213 0.000126565 14 1 -0.000118078 0.000028262 0.000126565 15 1 -0.000008349 -0.000290281 -0.000272605 16 1 -0.000010594 0.000290388 -0.000272757 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061723 RMS 0.000351283 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 = 0.066058120 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.21039 # 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 1.257576 -0.664281 -0.264770 2 6 0 1.252494 0.673872 -0.264618 3 6 0 0.085823 1.400065 0.340427 4 6 0 -1.248113 0.765898 -0.098547 5 6 0 -1.242258 -0.775331 -0.098732 6 6 0 0.096452 -1.399450 0.340106 7 1 0 2.059483 -1.261622 -0.682448 8 1 0 2.049841 1.277380 -0.682160 9 1 0 0.096948 2.473105 0.074036 10 1 0 -2.058602 1.137441 0.554796 11 1 0 -2.049909 -1.153177 0.554511 12 1 0 0.115726 -2.472315 0.073471 13 1 0 -1.489899 1.123108 -1.118599 14 1 0 -1.481313 -1.134122 -1.118873 15 1 0 0.181575 -1.356271 1.447133 16 1 0 0.171278 1.357282 1.447444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338162 0.000000 3 C 2.449651 1.501518 0.000000 4 C 2.889899 2.507804 1.540860 0.000000 5 C 2.507802 2.889896 2.586312 1.541241 0.000000 6 C 1.501518 2.449650 2.799535 2.586311 1.540860 7 H 1.083663 2.138211 3.467878 3.923260 3.388023 8 H 2.138211 1.083663 2.217679 3.388025 3.923255 9 H 3.362297 2.164998 1.105669 2.180259 3.517906 10 H 3.861984 3.442338 2.171056 1.105348 2.179957 11 H 3.442338 3.861987 3.335600 2.179957 1.105348 12 H 2.164997 3.362296 3.881686 3.517907 2.180259 13 H 3.387093 2.907200 2.165263 1.107504 2.169222 14 H 2.907190 3.387077 3.317767 2.169222 1.107504 15 H 2.137110 2.863292 2.971759 2.989438 2.180480 16 H 2.863291 2.137109 1.111134 2.180480 2.989445 6 7 8 9 10 6 C 0.000000 7 H 2.217679 0.000000 8 H 3.467878 2.539021 0.000000 9 H 3.881685 4.286257 2.411510 0.000000 10 H 3.335591 4.923910 4.292895 2.580993 0.000000 11 H 2.171056 4.292892 4.923912 4.241436 2.290634 12 H 1.105669 2.411510 4.286256 4.945456 4.241428 13 H 3.317775 4.298287 3.569879 2.400616 1.767450 14 H 2.165263 3.569868 4.298268 4.114126 2.880005 15 H 1.111134 2.840881 3.867871 4.068991 3.468899 16 H 2.971762 3.867869 2.840880 1.771112 2.411952 11 12 13 14 15 11 H 0.000000 12 H 2.580988 0.000000 13 H 2.879997 4.114137 0.000000 14 H 1.767450 2.400620 2.257246 0.000000 15 H 2.411958 1.771112 3.940067 3.065768 0.000000 16 H 3.468920 4.068992 3.065766 3.940068 2.713573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296452 4.6038738 2.6098462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375226117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165871386551E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135177 -0.000085152 0.000405464 2 6 0.000134563 0.000086154 0.000405590 3 6 -0.000015489 0.000482265 -0.000596699 4 6 -0.000086768 0.000060220 0.000298175 5 6 -0.000086345 -0.000060965 0.000298163 6 6 -0.000011854 -0.000482180 -0.000596831 7 1 -0.000016964 0.000045802 0.000130890 8 1 -0.000016653 -0.000045993 0.000130922 9 1 -0.000009123 -0.000206509 -0.000126796 10 1 0.000063757 -0.000018203 0.000039071 11 1 0.000063615 0.000018677 0.000039079 12 1 -0.000010695 0.000206372 -0.000126752 13 1 -0.000058576 -0.000022528 0.000102810 14 1 -0.000058751 0.000022055 0.000102817 15 1 -0.000012269 -0.000177119 -0.000252929 16 1 -0.000013626 0.000177103 -0.000252974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596831 RMS 0.000211460 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 = 0.109249548 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 = 0.26134 NET REACTION COORDINATE UP TO THIS POINT = 5.47173 # 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 1.261184 -0.664106 -0.256873 2 6 0 1.256104 0.673722 -0.256721 3 6 0 0.084856 1.408793 0.326852 4 6 0 -1.250631 0.765720 -0.092395 5 6 0 -1.244778 -0.775174 -0.092580 6 6 0 0.095551 -1.408183 0.326529 7 1 0 2.073545 -1.258460 -0.659658 8 1 0 2.063927 1.274320 -0.659370 9 1 0 0.094170 2.474849 0.031882 10 1 0 -2.053298 1.135545 0.572008 11 1 0 -2.044620 -1.151245 0.571724 12 1 0 0.112962 -2.474071 0.031318 13 1 0 -1.508860 1.121008 -1.109258 14 1 0 -1.500290 -1.132169 -1.109532 15 1 0 0.182235 -1.394977 1.434310 16 1 0 0.171643 1.395996 1.434630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337837 0.000000 3 C 2.453853 1.500902 0.000000 4 C 2.894938 2.513799 1.540401 0.000000 5 C 2.513797 2.894936 2.591054 1.540906 0.000000 6 C 1.500902 2.453852 2.816996 2.591053 1.540401 7 H 1.084169 2.136327 3.470205 3.933095 3.400942 8 H 2.136327 1.084169 2.215274 3.400945 3.933091 9 H 3.361300 2.162739 1.106151 2.178315 3.517233 10 H 3.861551 3.442704 2.169440 1.105656 2.178584 11 H 3.442705 3.861554 3.338926 2.178584 1.105656 12 H 2.162739 3.361300 3.894196 3.517234 2.178315 13 H 3.403871 2.927783 2.164524 1.107666 2.167691 14 H 2.927772 3.403856 3.321502 2.167691 1.107666 15 H 2.135042 2.879635 3.016136 3.008745 2.179889 16 H 2.879636 2.135042 1.111246 2.179889 3.008753 6 7 8 9 10 6 C 0.000000 7 H 2.215274 0.000000 8 H 3.470205 2.532798 0.000000 9 H 3.894195 4.281793 2.408120 0.000000 10 H 3.338916 4.927381 4.299662 2.587874 0.000000 11 H 2.169440 4.299660 4.927384 4.244339 2.286806 12 H 1.106151 2.408120 4.281793 4.948956 4.244331 13 H 3.321510 4.324076 3.604263 2.388471 1.767280 14 H 2.164524 3.604251 4.324058 4.105571 2.876790 15 H 1.111246 2.824959 3.879357 4.117052 3.484926 16 H 3.016139 3.879356 2.824956 1.771335 2.400482 11 12 13 14 15 11 H 0.000000 12 H 2.587868 0.000000 13 H 2.876782 4.105583 0.000000 14 H 1.767281 2.388476 2.253194 0.000000 15 H 2.400488 1.771335 3.957237 3.061224 0.000000 16 H 3.484948 4.117055 3.061222 3.957239 2.790993 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174172 4.6014100 2.5921730 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5307992270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175969721116E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011422 -0.000092988 0.000175412 2 6 0.000010719 0.000093047 0.000175447 3 6 0.000015700 0.000211291 -0.000189831 4 6 0.000001286 0.000068615 0.000115625 5 6 0.000001802 -0.000068630 0.000115609 6 6 0.000017299 -0.000211114 -0.000189886 7 1 -0.000055301 0.000036211 0.000072181 8 1 -0.000055034 -0.000036652 0.000072178 9 1 -0.000000957 -0.000219768 -0.000015033 10 1 0.000052083 -0.000013214 -0.000005059 11 1 0.000051981 0.000013612 -0.000005056 12 1 -0.000002627 0.000219737 -0.000014984 13 1 -0.000008258 -0.000016767 0.000080560 14 1 -0.000008386 0.000016685 0.000080564 15 1 -0.000015578 -0.000075200 -0.000233861 16 1 -0.000016152 0.000075136 -0.000233865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233865 RMS 0.000105475 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 = 0.228256188 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 = 0.26136 NET REACTION COORDINATE UP TO THIS POINT = 5.73309 # 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 1.234901 -0.706822 -0.278534 2 6 0 1.229219 0.716018 -0.278446 3 6 0 0.364474 1.416211 0.518524 4 6 0 -1.501718 0.678250 -0.256135 5 6 0 -1.496879 -0.688918 -0.256463 6 6 0 0.376028 -1.413981 0.518453 7 1 0 1.819564 -1.213213 -1.046534 8 1 0 1.809901 1.227197 -1.046271 9 1 0 0.234630 2.484498 0.408850 10 1 0 -2.004753 1.242248 0.519825 11 1 0 -1.995455 -1.257021 0.519293 12 1 0 0.254116 -2.483118 0.408359 13 1 0 -1.314137 1.241342 -1.162865 14 1 0 -1.304535 -1.250348 -1.163167 15 1 0 0.027935 -1.036504 1.475267 16 1 0 0.019613 1.035898 1.475424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422851 0.000000 3 C 2.429035 1.368654 0.000000 4 C 3.067248 2.731290 2.151129 0.000000 5 C 2.731927 3.066911 2.914929 1.367177 0.000000 6 C 1.368549 2.428967 2.830216 2.916050 2.152671 7 H 1.089994 2.158796 3.388298 3.902983 3.449332 8 H 2.158813 1.089977 2.138590 3.448547 3.902574 9 H 3.414317 2.142220 1.081723 2.592227 3.675777 10 H 3.864144 3.372348 2.375606 1.083168 2.142420 11 H 3.372602 3.863650 3.565871 2.142508 1.083105 12 H 2.142193 3.414235 3.902446 3.676786 2.593670 13 H 3.327909 2.743506 2.382307 1.083706 2.140295 14 H 2.743489 3.327047 3.567102 2.140345 1.083656 15 H 2.154362 2.754982 2.654134 2.877147 2.333402 16 H 2.755062 2.154421 1.085921 2.332522 2.876486 6 7 8 9 10 6 C 0.000000 7 H 2.138525 0.000000 8 H 3.388241 2.440429 0.000000 9 H 3.902582 4.278227 2.485893 0.000000 10 H 3.567026 4.807096 4.123648 2.563267 0.000000 11 H 2.376672 4.124088 4.806565 4.357114 2.499286 12 H 1.081682 2.485961 4.278183 4.967654 4.358127 13 H 3.568505 3.982267 3.126245 2.532668 1.818900 14 H 2.383048 3.126496 3.981408 4.334667 3.088009 15 H 1.085887 3.098491 3.828564 3.684755 3.199594 16 H 2.654191 3.828655 3.098495 1.811699 2.248068 11 12 13 14 15 11 H 0.000000 12 H 2.564409 0.000000 13 H 3.087988 4.335870 0.000000 14 H 1.818815 2.533538 2.491708 0.000000 15 H 2.248694 1.811669 3.734901 2.963536 0.000000 16 H 3.198775 3.684710 2.963388 3.733959 2.072418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834619 3.8274042 2.4373292 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258857506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000876 0.000004 -0.002912 Rot= 0.999999 -0.000007 0.001449 0.000001 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876727742 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.42D-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=2.27D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.78D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.26D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.92D-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 -0.000151832 -0.002537424 0.000625058 2 6 -0.000193095 0.002564854 0.000661515 3 6 0.010145378 0.003825284 0.003808317 4 6 -0.010476827 -0.002513947 -0.004177442 5 6 -0.010420995 0.002424797 -0.004152306 6 6 0.010085201 -0.003756746 0.003808607 7 1 -0.000233918 0.000161631 -0.000290388 8 1 -0.000232471 -0.000162902 -0.000291082 9 1 0.000428333 0.000212417 0.000278330 10 1 0.000432773 0.000020788 0.000038452 11 1 0.000441344 -0.000018505 0.000053431 12 1 0.000435653 -0.000218399 0.000282661 13 1 0.000352923 0.000019917 0.000293471 14 1 0.000347070 -0.000019356 0.000284074 15 1 -0.000487775 0.000057649 -0.000613465 16 1 -0.000471760 -0.000060056 -0.000609233 ------------------------------------------------------------------- Cartesian Forces: Max 0.010476827 RMS 0.003368117 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 = 0.000022517 at pt 20 Maximum DWI gradient std dev = 0.033820446 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.26115 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.234332 -0.711439 -0.277156 2 6 0 1.228621 0.720648 -0.277051 3 6 0 0.381691 1.422355 0.524279 4 6 0 -1.519078 0.673116 -0.263038 5 6 0 -1.514158 -0.683945 -0.263320 6 6 0 0.393168 -1.419981 0.524165 7 1 0 1.815761 -1.210635 -1.052523 8 1 0 1.806102 1.224592 -1.052289 9 1 0 0.244069 2.489286 0.414515 10 1 0 -1.998492 1.244340 0.522207 11 1 0 -1.989012 -1.259058 0.521815 12 1 0 0.263677 -2.487874 0.414083 13 1 0 -1.307515 1.243398 -1.159709 14 1 0 -1.297974 -1.252371 -1.160032 15 1 0 0.017820 -1.034634 1.467075 16 1 0 0.009714 1.033967 1.467304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432098 0.000000 3 C 2.433592 1.360814 0.000000 4 C 3.081956 2.748146 2.189554 0.000000 5 C 2.748662 3.081543 2.941268 1.357071 0.000000 6 C 1.360773 2.433562 2.842359 2.942351 2.190839 7 H 1.090161 2.162393 3.387551 3.910621 3.462457 8 H 2.162398 1.090155 2.133922 3.461772 3.910130 9 H 3.421062 2.139085 1.081355 2.620350 3.690558 10 H 3.862021 3.365610 2.386832 1.082933 2.137737 11 H 3.365738 3.861423 3.579136 2.137786 1.082902 12 H 2.139090 3.421023 3.913561 3.691689 2.621780 13 H 3.325849 2.735752 2.391915 1.083512 2.135619 14 H 2.735809 3.325078 3.579432 2.135646 1.083483 15 H 2.150976 2.754820 2.656701 2.876066 2.337564 16 H 2.754863 2.150972 1.085591 2.336985 2.875494 6 7 8 9 10 6 C 0.000000 7 H 2.133903 0.000000 8 H 3.387530 2.435246 0.000000 9 H 3.913645 4.279232 2.488154 0.000000 10 H 3.580315 4.801584 4.117568 2.567210 0.000000 11 H 2.387611 4.117911 4.800960 4.364430 2.503416 12 H 1.081333 2.488220 4.279220 4.977198 4.365607 13 H 3.580691 3.973490 3.115527 2.537288 1.818320 14 H 2.392608 3.115870 3.972687 4.342475 3.090990 15 H 1.085568 3.100314 3.827434 3.684710 3.186223 16 H 2.656767 3.827476 3.100274 1.811420 2.229430 11 12 13 14 15 11 H 0.000000 12 H 2.568308 0.000000 13 H 3.090995 4.343715 0.000000 14 H 1.818293 2.538318 2.495787 0.000000 15 H 2.229632 1.811393 3.721013 2.946254 0.000000 16 H 3.185407 3.684716 2.946210 3.720253 2.068617 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3607672 3.7811760 2.4149326 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312834801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000351 0.000001 -0.000121 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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109542214018 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=4.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.58D-08 Max=9.88D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029279 -0.003465919 0.000851179 2 6 -0.000044923 0.003467496 0.000850108 3 6 0.015332538 0.005957910 0.005812575 4 6 -0.016040338 -0.003442469 -0.006380722 5 6 -0.016009269 0.003306022 -0.006353439 6 6 0.015318626 -0.005825432 0.005781206 7 1 -0.000278040 0.000217847 -0.000430253 8 1 -0.000277147 -0.000220492 -0.000431986 9 1 0.000833016 0.000406544 0.000504849 10 1 0.000427103 0.000091250 0.000077883 11 1 0.000431848 -0.000087625 0.000079590 12 1 0.000838121 -0.000400638 0.000505985 13 1 0.000378818 0.000085047 0.000284267 14 1 0.000378909 -0.000084284 0.000283922 15 1 -0.000631608 0.000046674 -0.000719047 16 1 -0.000628374 -0.000051930 -0.000716117 ------------------------------------------------------------------- Cartesian Forces: Max 0.016040338 RMS 0.005113028 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 = 0.000017173 at pt 45 Maximum DWI gradient std dev = 0.020726940 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.52232 # 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 1.234322 -0.715216 -0.276192 2 6 0 1.228592 0.724427 -0.276088 3 6 0 0.398658 1.428915 0.530536 4 6 0 -1.536813 0.669218 -0.270072 5 6 0 -1.531867 -0.680196 -0.270329 6 6 0 0.410127 -1.426396 0.530391 7 1 0 1.812732 -1.208074 -1.058116 8 1 0 1.803086 1.222001 -1.057905 9 1 0 0.256340 2.494964 0.421591 10 1 0 -1.994724 1.246164 0.523532 11 1 0 -1.985197 -1.260856 0.523162 12 1 0 0.276010 -2.493462 0.421169 13 1 0 -1.303513 1.245187 -1.157465 14 1 0 -1.293961 -1.254146 -1.157781 15 1 0 0.009993 -1.034047 1.459827 16 1 0 0.001920 1.033317 1.460074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439654 0.000000 3 C 2.438532 1.354893 0.000000 4 C 3.097722 2.765962 2.228039 0.000000 5 C 2.766417 3.097278 2.969286 1.349423 0.000000 6 C 1.354863 2.438511 2.855334 2.970339 2.229194 7 H 1.090355 2.165029 3.387792 3.919782 3.476437 8 H 2.165035 1.090349 2.130346 3.475798 3.919252 9 H 3.427623 2.137014 1.081010 2.650876 3.709188 10 H 3.861775 3.361750 2.400359 1.082754 2.134318 11 H 3.361844 3.861164 3.594118 2.134351 1.082729 12 H 2.137016 3.427592 3.925818 3.710348 2.652267 13 H 3.325722 2.731221 2.404264 1.083345 2.132195 14 H 2.731275 3.324967 3.593632 2.132213 1.083324 15 H 2.148115 2.755107 2.660981 2.878588 2.344351 16 H 2.755141 2.148114 1.085330 2.343858 2.878006 6 7 8 9 10 6 C 0.000000 7 H 2.130334 0.000000 8 H 3.387776 2.430095 0.000000 9 H 3.925882 4.280699 2.490334 0.000000 10 H 3.595265 4.798085 4.113986 2.576272 0.000000 11 H 2.401049 4.114304 4.797441 4.375041 2.507038 12 H 1.080993 2.490386 4.280688 4.988464 4.376244 13 H 3.594827 3.967285 3.108280 2.547253 1.817560 14 H 2.404893 3.108634 3.966482 4.353582 3.093450 15 H 1.085310 3.101644 3.826736 3.686805 3.177247 16 H 2.661040 3.826769 3.101616 1.810963 2.215626 11 12 13 14 15 11 H 0.000000 12 H 2.577359 0.000000 13 H 3.093453 4.354822 0.000000 14 H 1.817532 2.548293 2.499352 0.000000 15 H 2.215755 1.810931 3.710852 2.932681 0.000000 16 H 3.176423 3.686817 2.932670 3.710116 2.067379 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3353736 3.7315256 2.3907403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4974027892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000377 0.000001 -0.000094 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106578557520 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.17D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.31D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=2.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.77D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000425886 -0.003227195 0.000643124 2 6 0.000410063 0.003232620 0.000643374 3 6 0.017290156 0.007077579 0.006947004 4 6 -0.018597020 -0.002921192 -0.007368963 5 6 -0.018565608 0.002765714 -0.007344652 6 6 0.017285951 -0.006931330 0.006916349 7 1 -0.000231089 0.000233355 -0.000447969 8 1 -0.000229872 -0.000235813 -0.000449686 9 1 0.001224774 0.000543920 0.000697333 10 1 0.000200544 0.000099980 -0.000004636 11 1 0.000203721 -0.000098817 -0.000002841 12 1 0.001229945 -0.000534730 0.000697694 13 1 0.000178543 0.000094015 0.000199059 14 1 0.000179207 -0.000094135 0.000199566 15 1 -0.000503461 -0.000059583 -0.000662875 16 1 -0.000501742 0.000055611 -0.000661882 ------------------------------------------------------------------- Cartesian Forces: Max 0.018597020 RMS 0.005837782 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 = 0.000010735 at pt 45 Maximum DWI gradient std dev = 0.011146358 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 0.78351 # 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 1.234794 -0.718206 -0.275578 2 6 0 1.229048 0.727423 -0.275473 3 6 0 0.415357 1.435729 0.537153 4 6 0 -1.554819 0.666408 -0.277188 5 6 0 -1.549847 -0.677536 -0.277423 6 6 0 0.426825 -1.433070 0.536980 7 1 0 1.810611 -1.205595 -1.063121 8 1 0 1.800978 1.219498 -1.062928 9 1 0 0.271822 2.501476 0.430076 10 1 0 -1.994101 1.247696 0.523471 11 1 0 -1.984539 -1.262388 0.523119 12 1 0 0.291549 -2.499858 0.429654 13 1 0 -1.302554 1.246679 -1.156323 14 1 0 -1.292990 -1.255646 -1.156632 15 1 0 0.004871 -1.034963 1.453916 16 1 0 -0.003190 1.034192 1.454174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445640 0.000000 3 C 2.443654 1.350612 0.000000 4 C 3.114338 2.784537 2.266407 0.000000 5 C 2.784938 3.113868 2.998575 1.343954 0.000000 6 C 1.350590 2.443639 2.868822 2.999599 2.267447 7 H 1.090568 2.166832 3.388835 3.930421 3.491253 8 H 2.166837 1.090563 2.127666 3.490655 3.929858 9 H 3.433892 2.135731 1.080687 2.684085 3.731642 10 H 3.863808 3.361203 2.416822 1.082552 2.131974 11 H 3.361273 3.863190 3.611029 2.131996 1.082532 12 H 2.135731 3.433868 3.939001 3.732820 2.685434 13 H 3.327855 2.730300 2.419673 1.083157 2.129841 14 H 2.730346 3.327112 3.609827 2.129851 1.083141 15 H 2.145739 2.755976 2.667072 2.885138 2.354238 16 H 2.756001 2.145739 1.085054 2.353813 2.884543 6 7 8 9 10 6 C 0.000000 7 H 2.127659 0.000000 8 H 3.388823 2.425112 0.000000 9 H 3.939049 4.282509 2.492157 0.000000 10 H 3.612142 4.797056 4.113403 2.591350 0.000000 11 H 2.417437 4.113703 4.796399 4.389361 2.510102 12 H 1.080673 2.492196 4.282498 5.001372 4.390576 13 H 3.610967 3.964106 3.105056 2.563170 1.816575 14 H 2.420240 3.105412 3.963301 4.368322 3.095323 15 H 1.085038 3.102465 3.826631 3.691329 3.173665 16 H 2.667121 3.826655 3.102445 1.810340 2.208058 11 12 13 14 15 11 H 0.000000 12 H 2.592421 0.000000 13 H 3.095326 4.369557 0.000000 14 H 1.816549 2.564202 2.502343 0.000000 15 H 2.208135 1.810307 3.705213 2.923714 0.000000 16 H 3.172836 3.691343 2.923729 3.704490 2.069171 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3080082 3.6790178 2.3650848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2270297637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000402 0.000001 -0.000060 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103395909193 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=3.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.25D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.23D-06 Max=9.92D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000811549 -0.002649421 0.000421200 2 6 0.000799899 0.002657119 0.000421294 3 6 0.017516468 0.007361853 0.007314733 4 6 -0.019272764 -0.002167499 -0.007606039 5 6 -0.019242319 0.002008044 -0.007584616 6 6 0.017519802 -0.007214710 0.007286299 7 1 -0.000156461 0.000226859 -0.000407719 8 1 -0.000155181 -0.000228757 -0.000409250 9 1 0.001536568 0.000621810 0.000828118 10 1 -0.000080852 0.000093176 -0.000107191 11 1 -0.000078246 -0.000094228 -0.000105726 12 1 0.001541472 -0.000609956 0.000827924 13 1 -0.000078005 0.000086068 0.000087683 14 1 -0.000076804 -0.000088033 0.000088258 15 1 -0.000292736 -0.000183060 -0.000527849 16 1 -0.000292390 0.000180735 -0.000527118 ------------------------------------------------------------------- Cartesian Forces: Max 0.019272764 RMS 0.005979836 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 = 0.000006162 at pt 34 Maximum DWI gradient std dev = 0.007653423 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 1.04472 # 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 1.235614 -0.720561 -0.275182 2 6 0 1.229859 0.729785 -0.275077 3 6 0 0.431778 1.442578 0.543932 4 6 0 -1.572940 0.664388 -0.284318 5 6 0 -1.567943 -0.675665 -0.284534 6 6 0 0.443251 -1.439781 0.543734 7 1 0 1.809317 -1.203210 -1.067497 8 1 0 1.799698 1.217096 -1.067322 9 1 0 0.290305 2.508597 0.439722 10 1 0 -1.996463 1.248981 0.522130 11 1 0 -1.986872 -1.263695 0.521793 12 1 0 0.310084 -2.506837 0.439297 13 1 0 -1.304469 1.247912 -1.156240 14 1 0 -1.294888 -1.256907 -1.156542 15 1 0 0.002263 -1.037299 1.449403 16 1 0 -0.005797 1.036506 1.449669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450358 0.000000 3 C 2.448729 1.347510 0.000000 4 C 3.131477 2.803577 2.304446 0.000000 5 C 2.803932 3.130986 3.028563 1.340063 0.000000 6 C 1.347494 2.448719 2.882382 3.029559 2.305385 7 H 1.090802 2.167988 3.390356 3.942202 3.506739 8 H 2.167993 1.090798 2.125603 3.506177 3.941612 9 H 3.439791 2.134917 1.080403 2.719747 3.757281 10 H 3.867961 3.363667 2.436043 1.082348 2.130399 11 H 3.363716 3.867341 3.629638 2.130413 1.082333 12 H 2.134916 3.439773 3.952675 3.758466 2.721049 13 H 3.332143 2.732713 2.437834 1.082971 2.128248 14 H 2.732746 3.331407 3.627699 2.128253 1.082958 15 H 2.143752 2.757428 2.674724 2.895305 2.367036 16 H 2.757445 2.143752 1.084770 2.366668 2.894700 6 7 8 9 10 6 C 0.000000 7 H 2.125599 0.000000 8 H 3.390346 2.420325 0.000000 9 H 3.952708 4.284463 2.493477 0.000000 10 H 3.630718 4.798345 4.115606 2.612035 0.000000 11 H 2.436593 4.115891 4.797680 4.407092 2.512695 12 H 1.080392 2.493506 4.284451 5.015473 4.408309 13 H 3.628792 3.963779 3.105594 2.584517 1.815429 14 H 2.438341 3.105946 3.962968 4.386333 3.096711 15 H 1.084757 3.102863 3.827136 3.698080 3.175187 16 H 2.674764 3.827152 3.102849 1.809619 2.206405 11 12 13 14 15 11 H 0.000000 12 H 2.613086 0.000000 13 H 3.096715 4.387557 0.000000 14 H 1.815405 2.585529 2.504837 0.000000 15 H 2.206439 1.809588 3.703932 2.919208 0.000000 16 H 3.174356 3.698096 2.919247 3.703219 2.073821 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2798462 3.6247283 2.3385552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9300331008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000421 0.000001 -0.000026 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100215691683 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001065766 -0.002052500 0.000274708 2 6 0.001058177 0.002061717 0.000274946 3 6 0.016861907 0.007113924 0.007182730 4 6 -0.018881364 -0.001524606 -0.007414252 5 6 -0.018853484 0.001369615 -0.007396170 6 6 0.016869941 -0.006973359 0.007157566 7 1 -0.000083727 0.000210921 -0.000345515 8 1 -0.000082458 -0.000212206 -0.000346805 9 1 0.001748764 0.000645973 0.000896059 10 1 -0.000333462 0.000080538 -0.000198119 11 1 -0.000331187 -0.000083513 -0.000196838 12 1 0.001753209 -0.000632288 0.000895508 13 1 -0.000309735 0.000072354 -0.000014907 14 1 -0.000308293 -0.000075919 -0.000014284 15 1 -0.000086732 -0.000290040 -0.000377654 16 1 -0.000087321 0.000289390 -0.000376972 ------------------------------------------------------------------- Cartesian Forces: Max 0.018881364 RMS 0.005805100 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= -0.0001480000 Current lowest Hessian eigenvalue = 0.0000209249 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 = 0.005489701 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.30596 # 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 1.236690 -0.722416 -0.274906 2 6 0 1.230928 0.731649 -0.274801 3 6 0 0.447933 1.449309 0.550736 4 6 0 -1.591084 0.662916 -0.291416 5 6 0 -1.586062 -0.674342 -0.291616 6 6 0 0.459416 -1.446378 0.550515 7 1 0 1.808740 -1.200914 -1.071269 8 1 0 1.799136 1.214789 -1.071108 9 1 0 0.311426 2.516092 0.450242 10 1 0 -2.001492 1.250062 0.519680 11 1 0 -1.991875 -1.264819 0.519357 12 1 0 0.331255 -2.514168 0.449809 13 1 0 -1.308917 1.248927 -1.157106 14 1 0 -1.299317 -1.257968 -1.157400 15 1 0 0.001845 -1.040889 1.446216 16 1 0 -0.006224 1.040093 1.446491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454076 0.000000 3 C 2.453612 1.345224 0.000000 4 C 3.148925 2.822898 2.342056 0.000000 5 C 2.823211 3.148417 3.058854 1.337268 0.000000 6 C 1.345212 2.453605 2.895709 3.059823 2.342905 7 H 1.091053 2.168647 3.392105 3.954850 3.522758 8 H 2.168651 1.091050 2.123941 3.522226 3.954237 9 H 3.445271 2.134340 1.080167 2.757510 3.785457 10 H 3.873998 3.368752 2.457712 1.082151 2.129345 11 H 3.368782 3.873375 3.649677 2.129354 1.082139 12 H 2.134338 3.445258 3.966478 3.786643 2.758763 13 H 3.338351 2.738038 2.458333 1.082795 2.127169 14 H 2.738055 3.337619 3.646911 2.127171 1.082786 15 H 2.142085 2.759426 2.683647 2.908563 2.382407 16 H 2.759435 2.142085 1.084478 2.382092 2.907953 6 7 8 9 10 6 C 0.000000 7 H 2.123938 0.000000 8 H 3.392097 2.415722 0.000000 9 H 3.966500 4.286384 2.494229 0.000000 10 H 3.650726 4.801694 4.120270 2.637659 0.000000 11 H 2.458203 4.120540 4.801021 4.427784 2.514899 12 H 1.080159 2.494249 4.286372 5.030300 4.428997 13 H 3.647963 3.965965 3.109430 2.610515 1.814186 14 H 2.458783 3.109774 3.965146 4.407101 3.097719 15 H 1.084468 3.102935 3.828218 3.706740 3.181239 16 H 2.683678 3.828227 3.102926 1.808864 2.210013 11 12 13 14 15 11 H 0.000000 12 H 2.638682 0.000000 13 H 3.097722 4.408313 0.000000 14 H 1.814166 2.611498 2.506913 0.000000 15 H 2.210008 1.808837 3.706567 2.918726 0.000000 16 H 3.180410 3.706756 2.918790 3.705863 2.080997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517539 3.5694794 2.3115885 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6149628746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971553766376E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-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 0.001210310 -0.001544729 0.000204058 2 6 0.001205920 0.001554768 0.000204562 3 6 0.015783799 0.006571339 0.006764138 4 6 -0.017918608 -0.001057999 -0.006992342 5 6 -0.017894551 0.000911919 -0.006977548 6 6 0.015794505 -0.006440828 0.006742602 7 1 -0.000024388 0.000191847 -0.000281228 8 1 -0.000023165 -0.000192588 -0.000282268 9 1 0.001861981 0.000628497 0.000909973 10 1 -0.000526323 0.000067197 -0.000263942 11 1 -0.000524307 -0.000071600 -0.000262815 12 1 0.001865847 -0.000613807 0.000909220 13 1 -0.000484529 0.000058141 -0.000095335 14 1 -0.000483026 -0.000062867 -0.000094698 15 1 0.000078886 -0.000366976 -0.000242544 16 1 0.000077650 0.000367686 -0.000241834 ------------------------------------------------------------------- Cartesian Forces: Max 0.017918608 RMS 0.005466388 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 = 0.000001974 at pt 34 Maximum DWI gradient std dev = 0.004117457 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.56723 # 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 1.237968 -0.723879 -0.274678 2 6 0 1.232201 0.733123 -0.274572 3 6 0 0.463850 1.455825 0.557482 4 6 0 -1.609207 0.661820 -0.298457 5 6 0 -1.604164 -0.673393 -0.298643 6 6 0 0.475344 -1.452763 0.557240 7 1 0 1.808759 -1.198696 -1.074502 8 1 0 1.799170 1.212565 -1.074352 9 1 0 0.334745 2.523744 0.461350 10 1 0 -2.008814 1.250975 0.516318 11 1 0 -1.999174 -1.265793 0.516008 12 1 0 0.354619 -2.521637 0.460907 13 1 0 -1.315491 1.249761 -1.158781 14 1 0 -1.305872 -1.258864 -1.159068 15 1 0 0.003254 -1.045528 1.444213 16 1 0 -0.004833 1.044744 1.444497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457014 0.000000 3 C 2.458223 1.343494 0.000000 4 C 3.166565 2.842404 2.379210 0.000000 5 C 2.842681 3.166044 3.089207 1.335222 0.000000 6 C 1.343486 2.458219 2.908611 3.090151 2.379980 7 H 1.091316 2.168924 3.393912 3.968156 3.539201 8 H 2.168927 1.091314 2.122531 3.538696 3.967524 9 H 3.450305 2.133854 1.079981 2.796966 3.815578 10 H 3.881664 3.376071 2.481476 1.081965 2.128636 11 H 3.376083 3.881039 3.670886 2.128642 1.081955 12 H 2.133851 3.450296 3.980133 3.816758 2.798169 13 H 3.346199 2.745811 2.480741 1.082636 2.126426 14 H 2.745810 3.345469 3.667151 2.126426 1.082629 15 H 2.140692 2.761907 2.693549 2.924374 2.399963 16 H 2.761910 2.140692 1.084180 2.399695 2.923763 6 7 8 9 10 6 C 0.000000 7 H 2.122529 0.000000 8 H 3.393904 2.411281 0.000000 9 H 3.980147 4.288137 2.494416 0.000000 10 H 3.671908 4.806814 4.127039 2.667439 0.000000 11 H 2.481913 4.127296 4.806133 4.450927 2.516786 12 H 1.079975 2.494429 4.288125 5.045419 4.452132 13 H 3.668168 3.970263 3.116028 2.640291 1.812914 14 H 2.481137 3.116360 3.969437 4.430068 3.098441 15 H 1.084172 3.102778 3.829813 3.716935 3.191133 16 H 2.693573 3.829817 3.102771 1.808129 2.218104 11 12 13 14 15 11 H 0.000000 12 H 2.668430 0.000000 13 H 3.098443 4.431264 0.000000 14 H 1.812897 2.641239 2.508643 0.000000 15 H 2.218061 1.808105 3.712549 2.921711 0.000000 16 H 3.190308 3.716952 2.921800 3.711854 2.090288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2243087 3.5138442 2.2844794 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884666280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942770026182E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.21D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001284881 -0.001143528 0.000184530 2 6 0.001282767 0.001153936 0.000185322 3 6 0.014522528 0.005894753 0.006205768 4 6 -0.016675709 -0.000737040 -0.006458309 5 6 -0.016655927 0.000601952 -0.006446492 6 6 0.014534497 -0.005775658 0.006187773 7 1 0.000019179 0.000172456 -0.000224072 8 1 0.000020338 -0.000172761 -0.000224875 9 1 0.001888404 0.000582331 0.000882795 10 1 -0.000656443 0.000054820 -0.000303543 11 1 -0.000654683 -0.000060160 -0.000302570 12 1 0.001891644 -0.000567355 0.000881961 13 1 -0.000598492 0.000045319 -0.000151369 14 1 -0.000597059 -0.000050750 -0.000150750 15 1 0.000197869 -0.000412296 -0.000133454 16 1 0.000196208 0.000413980 -0.000132714 ------------------------------------------------------------------- Cartesian Forces: Max 0.016675709 RMS 0.005050847 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 = 0.003251589 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 1.82851 # 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 1.239423 -0.725037 -0.274452 2 6 0 1.233655 0.734292 -0.274345 3 6 0 0.479557 1.462074 0.564126 4 6 0 -1.627304 0.660981 -0.305429 5 6 0 -1.622241 -0.672700 -0.305603 6 6 0 0.491065 -1.458883 0.563865 7 1 0 1.809262 -1.196544 -1.077278 8 1 0 1.799688 1.210412 -1.077138 9 1 0 0.359798 2.531362 0.472793 10 1 0 -2.018078 1.251746 0.512230 11 1 0 -2.008416 -1.266639 0.511932 12 1 0 0.379714 -2.529058 0.472338 13 1 0 -1.323803 1.250445 -1.161126 14 1 0 -1.314164 -1.259622 -1.161405 15 1 0 0.006162 -1.051005 1.443230 16 1 0 -0.001948 1.050246 1.443524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459340 0.000000 3 C 2.462531 1.342149 0.000000 4 C 3.184357 2.862067 2.415934 0.000000 5 C 2.862312 3.183826 3.119494 1.333691 0.000000 6 C 1.342142 2.462530 2.920979 3.120414 2.416635 7 H 1.091588 2.168906 3.395669 3.981976 3.555996 8 H 2.168908 1.091586 2.121279 3.555514 3.981328 9 H 3.454887 2.133378 1.079843 2.837698 3.847128 10 H 3.890739 3.385296 2.507013 1.081793 2.128152 11 H 3.385290 3.890113 3.693049 2.128156 1.081785 12 H 2.133375 3.454881 3.993436 3.848297 2.838852 13 H 3.355420 2.755609 2.504673 1.082496 2.125905 14 H 2.755590 3.354691 3.688160 2.125904 1.082490 15 H 2.139538 2.764795 2.704162 2.942264 2.419345 16 H 2.764792 2.139537 1.083878 2.419121 2.941656 6 7 8 9 10 6 C 0.000000 7 H 2.121277 0.000000 8 H 3.395662 2.406975 0.000000 9 H 3.993442 4.289633 2.494088 0.000000 10 H 3.694046 4.813439 4.135594 2.700605 0.000000 11 H 2.507401 4.135839 4.812752 4.476023 2.518404 12 H 1.079839 2.494095 4.289620 5.060459 4.477218 13 H 3.689146 3.976290 3.124876 2.673004 1.811668 14 H 2.505018 3.125196 3.975455 4.454696 3.098955 15 H 1.083872 3.102469 3.831840 3.728292 3.204212 16 H 2.704180 3.831839 3.102465 1.807453 2.229953 11 12 13 14 15 11 H 0.000000 12 H 2.701561 0.000000 13 H 3.098956 4.455874 0.000000 14 H 1.811654 2.673912 2.510086 0.000000 15 H 2.229874 1.807433 3.721310 2.927611 0.000000 16 H 3.203394 3.728309 2.927726 3.720626 2.101267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978626 3.4581841 2.2574077 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9552888265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916117633839E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-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 0.001320958 -0.000837640 0.000193580 2 6 0.001320344 0.000848178 0.000194626 3 6 0.013205848 0.005180393 0.005596425 4 6 -0.015319699 -0.000518766 -0.005880603 5 6 -0.015304050 0.000395389 -0.005871350 6 6 0.013218102 -0.005072930 0.005581651 7 1 0.000048464 0.000153806 -0.000177048 8 1 0.000049555 -0.000153786 -0.000177643 9 1 0.001844848 0.000518872 0.000827409 10 1 -0.000732721 0.000043763 -0.000321210 11 1 -0.000731227 -0.000049625 -0.000320393 12 1 0.001847465 -0.000504232 0.000826572 13 1 -0.000660215 0.000034412 -0.000185797 14 1 -0.000658937 -0.000040162 -0.000185221 15 1 0.000276590 -0.000429815 -0.000050866 16 1 0.000274676 0.000432143 -0.000050130 ------------------------------------------------------------------- Cartesian Forces: Max 0.015319699 RMS 0.004607749 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 = 0.002726999 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.08981 # 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 1.241058 -0.725953 -0.274197 2 6 0 1.235289 0.735222 -0.274089 3 6 0 0.495087 1.468026 0.570648 4 6 0 -1.645389 0.660323 -0.312330 5 6 0 -1.640310 -0.672187 -0.312494 6 6 0 0.506610 -1.464709 0.570371 7 1 0 1.810150 -1.194449 -1.079687 8 1 0 1.800591 1.208319 -1.079555 9 1 0 0.386134 2.538792 0.484356 10 1 0 -2.028991 1.252395 0.507570 11 1 0 -2.019309 -1.267375 0.507283 12 1 0 0.406086 -2.536280 0.483890 13 1 0 -1.333517 1.251004 -1.164013 14 1 0 -1.323861 -1.260265 -1.164284 15 1 0 0.010317 -1.057117 1.443120 16 1 0 0.002179 1.056393 1.443424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461186 0.000000 3 C 2.466532 1.341075 0.000000 4 C 3.202310 2.881905 2.452279 0.000000 5 C 2.882124 3.201772 3.149662 1.332520 0.000000 6 C 1.341070 2.466532 2.932758 3.150559 2.452918 7 H 1.091865 2.168659 3.397318 3.996218 3.573096 8 H 2.168661 1.091863 2.120132 3.572633 3.995558 9 H 3.459026 2.132878 1.079748 2.879312 3.879669 10 H 3.901056 3.396172 2.534057 1.081636 2.127815 11 H 3.396151 3.900429 3.715995 2.127816 1.081631 12 H 2.132875 3.459022 4.006235 3.880823 2.880418 13 H 3.365794 2.767086 2.529810 1.082373 2.125528 14 H 2.767048 3.365066 3.709735 2.125527 1.082369 15 H 2.138590 2.768003 2.715245 2.961852 2.440271 16 H 2.767996 2.138589 1.083577 2.440087 2.961251 6 7 8 9 10 6 C 0.000000 7 H 2.120129 0.000000 8 H 3.397311 2.402788 0.000000 9 H 4.006237 4.290821 2.493324 0.000000 10 H 3.716971 4.821352 4.145673 2.736454 0.000000 11 H 2.534401 4.145907 4.820659 4.502620 2.519789 12 H 1.079745 2.493327 4.290808 5.075112 4.503801 13 H 3.710694 3.983716 3.135536 2.707899 1.810490 14 H 2.530109 3.135843 3.982874 4.480506 3.099318 15 H 1.083572 3.102066 3.834211 3.740458 3.219919 16 H 2.715258 3.834207 3.102063 1.806859 2.244970 11 12 13 14 15 11 H 0.000000 12 H 2.737373 0.000000 13 H 3.099319 4.481666 0.000000 14 H 1.810480 2.708765 2.511288 0.000000 15 H 2.244857 1.806842 3.732352 2.935959 0.000000 16 H 3.219110 3.740475 2.936100 3.731679 2.113526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1726190 3.4027068 2.2304729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6186564166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000439 0.000002 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891728586587E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-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=5.30D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001338555 -0.000609276 0.000215926 2 6 0.001338881 0.000619830 0.000217145 3 6 0.011901937 0.004480766 0.004985625 4 6 -0.013944979 -0.000369322 -0.005298310 5 6 -0.013933000 0.000257628 -0.005291187 6 6 0.011913803 -0.004384600 0.004973634 7 1 0.000066236 0.000136176 -0.000140080 8 1 0.000067252 -0.000135933 -0.000140498 9 1 0.001748665 0.000447238 0.000754675 10 1 -0.000767232 0.000034060 -0.000322526 11 1 -0.000766010 -0.000040132 -0.000321858 12 1 0.001750699 -0.000433363 0.000753887 13 1 -0.000681791 0.000025450 -0.000203032 14 1 -0.000680714 -0.000031234 -0.000202519 15 1 0.000324863 -0.000425061 0.000009209 16 1 0.000322834 0.000427773 0.000009909 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944979 RMS 0.004164562 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 = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442455 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.35112 # 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 1.242889 -0.726681 -0.273891 2 6 0 1.237122 0.735963 -0.273781 3 6 0 0.510465 1.473665 0.577042 4 6 0 -1.663491 0.659794 -0.319162 5 6 0 -1.658398 -0.671803 -0.319317 6 6 0 0.522003 -1.470224 0.576750 7 1 0 1.811341 -1.192407 -1.081812 8 1 0 1.801798 1.206283 -1.081686 9 1 0 0.413319 2.545908 0.495866 10 1 0 -2.041327 1.252933 0.502459 11 1 0 -2.031627 -1.268010 0.502183 12 1 0 0.433305 -2.543182 0.495387 13 1 0 -1.344367 1.251460 -1.167333 14 1 0 -1.334695 -1.260812 -1.167598 15 1 0 0.015548 -1.063675 1.443762 16 1 0 0.007377 1.062994 1.444077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462655 0.000000 3 C 2.470233 1.340199 0.000000 4 C 3.220466 2.901967 2.488303 0.000000 5 C 2.902162 3.219924 3.179695 1.331606 0.000000 6 C 1.340196 2.470234 2.943912 3.180569 2.488889 7 H 1.092142 2.168237 3.398825 4.010828 3.590476 8 H 2.168239 1.092140 2.119059 3.590030 4.010158 9 H 3.462737 2.132348 1.079691 2.921444 3.912825 10 H 3.912501 3.408523 2.562406 1.081497 2.127571 11 H 3.408487 3.911873 3.739602 2.127571 1.081492 12 H 2.132345 3.462735 4.018418 3.913962 2.922504 13 H 3.377154 2.779974 2.555899 1.082267 2.125249 14 H 2.779919 3.376427 3.731722 2.125247 1.082264 15 H 2.137817 2.771442 2.726581 2.982854 2.462541 16 H 2.771433 2.137816 1.083281 2.462393 2.982262 6 7 8 9 10 6 C 0.000000 7 H 2.119056 0.000000 8 H 3.398820 2.398710 0.000000 9 H 4.018417 4.291682 2.492215 0.000000 10 H 3.740557 4.830388 4.157078 2.774368 0.000000 11 H 2.562710 4.157302 4.829691 4.530318 2.520962 12 H 1.079688 2.492214 4.291669 5.089130 4.531483 13 H 3.732657 3.992279 3.147655 2.744319 1.809409 14 H 2.556156 3.147949 3.991432 4.507082 3.099570 15 H 1.083277 3.101607 3.836832 3.753108 3.237816 16 H 2.726590 3.836826 3.101605 1.806357 2.262721 11 12 13 14 15 11 H 0.000000 12 H 2.775248 0.000000 13 H 3.099571 4.508222 0.000000 14 H 1.809401 2.745144 2.512290 0.000000 15 H 2.262576 1.806344 3.745268 2.946391 0.000000 16 H 3.237018 3.753124 2.946556 3.744606 2.126685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486948 3.3475170 2.2037238 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2806963633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000425 0.000002 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869624634843E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348905 -0.000441181 0.000242148 2 6 0.001349764 0.000451739 0.000243478 3 6 0.010646829 0.003821711 0.004399353 4 6 -0.012604102 -0.000265601 -0.004733314 5 6 -0.012595210 0.000165151 -0.004727919 6 6 0.010657812 -0.003736249 0.004389733 7 1 0.000075321 0.000119551 -0.000111802 8 1 0.000076256 -0.000119166 -0.000112074 9 1 0.001615727 0.000374197 0.000672958 10 1 -0.000771219 0.000025715 -0.000312624 11 1 -0.000770258 -0.000031774 -0.000312092 12 1 0.001617236 -0.000361382 0.000672253 13 1 -0.000674690 0.000018285 -0.000207413 14 1 -0.000673824 -0.000023906 -0.000206971 15 1 0.000351747 -0.000403614 0.000051815 16 1 0.000349707 0.000406524 0.000052471 ------------------------------------------------------------------- Cartesian Forces: Max 0.012604102 RMS 0.003736297 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 = 0.002327234 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.61244 # 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 1.244949 -0.727257 -0.273520 2 6 0 1.239183 0.736555 -0.273408 3 6 0 0.525712 1.478977 0.583306 4 6 0 -1.681643 0.659360 -0.325927 5 6 0 -1.676540 -0.671513 -0.326076 6 6 0 0.537266 -1.475414 0.583001 7 1 0 1.812770 -1.190421 -1.083726 8 1 0 1.803243 1.204305 -1.083605 9 1 0 0.440949 2.552612 0.507175 10 1 0 -2.054918 1.253368 0.496988 11 1 0 -2.045204 -1.268552 0.496720 12 1 0 0.460963 -2.549668 0.506684 13 1 0 -1.356147 1.251827 -1.170996 14 1 0 -1.346461 -1.261278 -1.171254 15 1 0 0.021756 -1.070501 1.445071 16 1 0 0.013550 1.069872 1.445396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463824 0.000000 3 C 2.473646 1.339474 0.000000 4 C 3.238888 2.922318 2.524063 0.000000 5 C 2.922493 3.238344 3.209595 1.330882 0.000000 6 C 1.339471 2.473648 2.954414 3.210447 2.524602 7 H 1.092417 2.167684 3.400177 4.025776 3.608128 8 H 2.167686 1.092415 2.118047 3.607696 4.025101 9 H 3.466041 2.131795 1.079663 2.963758 3.946270 10 H 3.925007 3.422237 2.591911 1.081374 2.127386 11 H 3.422189 3.924379 3.763778 2.127386 1.081370 12 H 2.131791 3.466040 4.029894 3.947387 2.964772 13 H 3.389386 2.794084 2.582744 1.082177 2.125036 14 H 2.794013 3.388660 3.753999 2.125035 1.082174 15 H 2.137188 2.775023 2.737964 3.005066 2.486033 16 H 2.775012 2.137186 1.082994 2.485918 3.004486 6 7 8 9 10 6 C 0.000000 7 H 2.118044 0.000000 8 H 3.400172 2.394745 0.000000 9 H 4.029891 4.292220 2.490854 0.000000 10 H 3.764714 4.840431 4.169663 2.813804 0.000000 11 H 2.592178 4.169877 4.839731 4.558768 2.521939 12 H 1.079661 2.490851 4.292208 5.102320 4.559916 13 H 3.754912 4.001778 3.160956 2.781700 1.808439 14 H 2.582962 3.161237 4.000927 4.534062 3.099740 15 H 1.082991 3.101117 3.839614 3.765942 3.257576 16 H 2.737971 3.839606 3.101115 1.805948 2.282917 11 12 13 14 15 11 H 0.000000 12 H 2.814645 0.000000 13 H 3.099740 4.535181 0.000000 14 H 1.808433 2.782482 2.513124 0.000000 15 H 2.282743 1.805937 3.759738 2.958643 0.000000 16 H 3.256790 3.765956 2.958832 3.759088 2.140389 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261623 3.2926544 2.1771796 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9427904744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849757672002E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001357208 -0.000318717 0.000266701 2 6 0.001358352 0.000329256 0.000268048 3 6 0.009459109 0.003214260 0.003850531 4 6 -0.011325734 -0.000192560 -0.004197476 5 6 -0.011319337 0.000102704 -0.004193447 6 6 0.009468917 -0.003138726 0.003842821 7 1 0.000078267 0.000103819 -0.000090542 8 1 0.000079124 -0.000103358 -0.000090704 9 1 0.001459659 0.000304440 0.000588347 10 1 -0.000753732 0.000018722 -0.000295554 11 1 -0.000753009 -0.000024613 -0.000295142 12 1 0.001460719 -0.000292896 0.000587726 13 1 -0.000648203 0.000012712 -0.000202646 14 1 -0.000647541 -0.000018044 -0.000202282 15 1 0.000364072 -0.000370355 0.000081528 16 1 0.000362128 0.000373353 0.000082091 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325734 RMS 0.003330960 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 = 0.002321223 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 2.87376 # 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 1.247277 -0.727714 -0.273074 2 6 0 1.241513 0.737031 -0.272959 3 6 0 0.540840 1.483946 0.589442 4 6 0 -1.699884 0.658997 -0.332630 5 6 0 -1.694773 -0.671294 -0.332772 6 6 0 0.552410 -1.480262 0.589125 7 1 0 1.814385 -1.188499 -1.085496 8 1 0 1.804875 1.202393 -1.085377 9 1 0 0.468640 2.558827 0.518163 10 1 0 -2.069647 1.253709 0.491222 11 1 0 -2.059921 -1.269009 0.490961 12 1 0 0.488677 -2.555665 0.517660 13 1 0 -1.368702 1.252123 -1.174924 14 1 0 -1.359003 -1.261676 -1.175176 15 1 0 0.028896 -1.077425 1.446992 16 1 0 0.020654 1.076854 1.447327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464756 0.000000 3 C 2.476778 1.338866 0.000000 4 C 3.257649 2.943037 2.559610 0.000000 5 C 2.943196 3.257105 3.239368 1.330301 0.000000 6 C 1.338863 2.476780 2.964230 3.240199 2.560108 7 H 1.092687 2.167040 3.401367 4.041057 3.626056 8 H 2.167041 1.092685 2.117091 3.625637 4.040378 9 H 3.468960 2.131232 1.079659 3.005944 3.979715 10 H 3.938549 3.437253 2.622460 1.081267 2.127237 11 H 3.437194 3.937923 3.788458 2.127236 1.081264 12 H 2.131229 3.468960 4.040585 3.980810 3.006916 13 H 3.402416 2.809285 2.610187 1.082099 2.124871 14 H 2.809199 3.401692 3.776469 2.124869 1.082098 15 H 2.136674 2.778654 2.749199 3.028349 2.510685 16 H 2.778642 2.136671 1.082721 2.510598 3.027783 6 7 8 9 10 6 C 0.000000 7 H 2.117088 0.000000 8 H 3.401362 2.390911 0.000000 9 H 4.040581 4.292459 2.489332 0.000000 10 H 3.789375 4.851404 4.183326 2.854288 0.000000 11 H 2.622696 4.183532 4.850702 4.587667 2.522737 12 H 1.079658 2.489328 4.292447 5.114531 4.588796 13 H 3.777362 4.012066 3.175229 2.819546 1.807586 14 H 2.610372 3.175499 4.011213 4.561132 3.099848 15 H 1.082718 3.100613 3.842468 3.778681 3.278958 16 H 2.749203 3.842459 3.100612 1.805625 2.305379 11 12 13 14 15 11 H 0.000000 12 H 2.855092 0.000000 13 H 3.099849 4.562230 0.000000 14 H 1.807582 2.820288 2.513818 0.000000 15 H 2.305180 1.805616 3.775515 2.972537 0.000000 16 H 3.278186 3.778693 2.972747 3.774878 2.154295 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050770 3.2381209 2.1508443 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6058479802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832034429041E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001364980 -0.000230059 0.000286240 2 6 0.001366238 0.000240613 0.000287564 3 6 0.008348070 0.002661874 0.003344946 4 6 -0.010124791 -0.000140454 -0.003696885 5 6 -0.010120354 0.000060443 -0.003693927 6 6 0.008356477 -0.002595520 0.003338816 7 1 0.000077104 0.000088899 -0.000074630 8 1 0.000077876 -0.000088407 -0.000074707 9 1 0.001291775 0.000241015 0.000505180 10 1 -0.000721584 0.000013042 -0.000274265 11 1 -0.000721066 -0.000018658 -0.000273955 12 1 0.001292458 -0.000230825 0.000504646 13 1 -0.000609335 0.000008490 -0.000191657 14 1 -0.000608856 -0.000013453 -0.000191365 15 1 0.000366396 -0.000329361 0.000101761 16 1 0.000364612 0.000332362 0.000102240 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124791 RMS 0.002952635 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 = 0.002373150 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.13507 # 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 1.249924 -0.728076 -0.272544 2 6 0 1.244163 0.737413 -0.272427 3 6 0 0.555854 1.488548 0.595450 4 6 0 -1.718250 0.658689 -0.339271 5 6 0 -1.713131 -0.671131 -0.339409 6 6 0 0.567438 -1.484745 0.595122 7 1 0 1.816151 -1.186657 -1.087175 8 1 0 1.806657 1.200562 -1.087058 9 1 0 0.496034 2.564495 0.528729 10 1 0 -2.085426 1.253965 0.485210 11 1 0 -2.075691 -1.269387 0.484956 12 1 0 0.516090 -2.561117 0.528215 13 1 0 -1.381910 1.252359 -1.179050 14 1 0 -1.372203 -1.262019 -1.179297 15 1 0 0.036962 -1.084279 1.449492 16 1 0 0.028682 1.083775 1.449837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465500 0.000000 3 C 2.479631 1.338351 0.000000 4 C 3.276831 2.964212 2.594979 0.000000 5 C 2.964357 3.276289 3.269017 1.329830 0.000000 6 C 1.338350 2.479634 2.973316 3.269827 2.595441 7 H 1.092947 2.166340 3.402396 4.056679 3.644277 8 H 2.166340 1.092946 2.116194 3.643869 4.055999 9 H 3.471514 2.130675 1.079672 3.047716 4.012898 10 H 3.953130 3.453550 2.653968 1.081176 2.127109 11 H 3.453482 3.952506 3.813587 2.127108 1.081173 12 H 2.130672 3.471515 4.050418 4.013970 3.048647 13 H 3.416201 2.825490 2.638099 1.082034 2.124739 14 H 2.825393 3.415481 3.799046 2.124738 1.082033 15 H 2.136250 2.782247 2.760087 3.052602 2.536471 16 H 2.782235 2.136248 1.082465 2.536410 3.052050 6 7 8 9 10 6 C 0.000000 7 H 2.116191 0.000000 8 H 3.402392 2.387238 0.000000 9 H 4.050414 4.292434 2.487732 0.000000 10 H 3.814486 4.863264 4.197999 2.895397 0.000000 11 H 2.654176 4.198199 4.862562 4.616745 2.523370 12 H 1.079671 2.487727 4.292423 5.125651 4.617855 13 H 3.799919 4.023038 3.190315 2.857426 1.806848 14 H 2.638253 3.190574 4.022184 4.588014 3.099911 15 H 1.082463 3.100109 3.845310 3.791056 3.301781 16 H 2.760089 3.845301 3.100108 1.805378 2.330006 11 12 13 14 15 11 H 0.000000 12 H 2.896165 0.000000 13 H 3.099911 4.589091 0.000000 14 H 1.806845 2.858129 2.514397 0.000000 15 H 2.329786 1.805371 3.792402 2.987954 0.000000 16 H 3.301023 3.791067 2.988184 3.791778 2.168070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854931 3.1839011 2.1247167 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2705112683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816332261979E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001371298 -0.000166024 0.000298778 2 6 0.001372575 0.000176601 0.000300037 3 6 0.007318040 0.002164810 0.002884783 4 6 -0.009008229 -0.000102912 -0.003234321 5 6 -0.009005290 0.000031965 -0.003232187 6 6 0.007324931 -0.002106869 0.002879930 7 1 0.000073490 0.000074761 -0.000062580 8 1 0.000074176 -0.000074268 -0.000062595 9 1 0.001121250 0.000185647 0.000426542 10 1 -0.000679762 0.000008580 -0.000250814 11 1 -0.000679413 -0.000013855 -0.000250587 12 1 0.001121631 -0.000176828 0.000426089 13 1 -0.000563180 0.000005364 -0.000176678 14 1 -0.000562855 -0.000009917 -0.000176450 15 1 0.000361455 -0.000283971 0.000114829 16 1 0.000359882 0.000286916 0.000115225 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008229 RMS 0.002603223 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 = 0.002441669 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 3.39639 # 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 1.252944 -0.728361 -0.271927 2 6 0 1.247186 0.737721 -0.271808 3 6 0 0.570748 1.492756 0.601328 4 6 0 -1.736773 0.658423 -0.345849 5 6 0 -1.731650 -0.671011 -0.345983 6 6 0 0.582346 -1.488835 0.600991 7 1 0 1.818046 -1.184915 -1.088807 8 1 0 1.808569 1.198834 -1.088689 9 1 0 0.522799 2.569573 0.538792 10 1 0 -2.102194 1.254142 0.478990 11 1 0 -2.092453 -1.269695 0.478741 12 1 0 0.542870 -2.565984 0.538268 13 1 0 -1.395680 1.252546 -1.183316 14 1 0 -1.385965 -1.262318 -1.183558 15 1 0 0.045961 -1.090896 1.452549 16 1 0 0.037644 1.090465 1.452904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466093 0.000000 3 C 2.482202 1.337914 0.000000 4 C 3.296520 2.985931 2.630192 0.000000 5 C 2.986064 3.295981 3.298534 1.329444 0.000000 6 C 1.337912 2.482205 2.981614 3.299324 2.630622 7 H 1.093195 2.165617 3.403268 4.072668 3.662817 8 H 2.165618 1.093194 2.115361 3.662418 4.071988 9 H 3.473722 2.130139 1.079696 3.088810 4.045584 10 H 3.968772 3.471129 2.686359 1.081099 2.126993 11 H 3.471056 3.968152 3.839115 2.126992 1.081097 12 H 2.130136 3.473722 4.059326 4.046632 3.089702 13 H 3.430719 2.842646 2.666364 1.081978 2.124635 14 H 2.842539 3.430004 3.821646 2.124634 1.081977 15 H 2.135898 2.785711 2.770422 3.077742 2.563381 16 H 2.785700 2.135895 1.082229 2.563343 3.077205 6 7 8 9 10 6 C 0.000000 7 H 2.115358 0.000000 8 H 3.403265 2.383768 0.000000 9 H 4.059321 4.292193 2.486127 0.000000 10 H 3.839996 4.875990 4.213639 2.936754 0.000000 11 H 2.686543 4.213834 4.875289 4.645764 2.523856 12 H 1.079695 2.486121 4.292183 5.135596 4.646853 13 H 3.822500 4.034623 3.206096 2.894958 1.806219 14 H 2.666491 3.206347 4.033772 4.614462 3.099939 15 H 1.082227 3.099615 3.848057 3.802809 3.325898 16 H 2.770423 3.848049 3.099615 1.805196 2.356736 11 12 13 14 15 11 H 0.000000 12 H 2.937487 0.000000 13 H 3.099939 4.615516 0.000000 14 H 1.806217 2.895623 2.514882 0.000000 15 H 2.356499 1.805190 3.810228 3.004807 0.000000 16 H 3.325155 3.802819 3.005053 3.809617 2.181377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674713 3.1299770 2.0987969 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9373005035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802509691177E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373777 -0.000119726 0.000303261 2 6 0.001375022 0.000130312 0.000304427 3 6 0.006370835 0.001722348 0.002470203 4 6 -0.007978358 -0.000075675 -0.002810659 5 6 -0.007976537 0.000013016 -0.002809151 6 6 0.006376181 -0.001672067 0.002466378 7 1 0.000068775 0.000061461 -0.000053127 8 1 0.000069375 -0.000060984 -0.000053100 9 1 0.000955410 0.000139018 0.000354624 10 1 -0.000631929 0.000005197 -0.000226615 11 1 -0.000631714 -0.000010090 -0.000226453 12 1 0.000955559 -0.000131527 0.000354243 13 1 -0.000513394 0.000003095 -0.000159395 14 1 -0.000513193 -0.000007222 -0.000159223 15 1 0.000350759 -0.000236958 0.000122134 16 1 0.000349433 0.000239801 0.000122454 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978358 RMS 0.002283386 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 = 0.002497107 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.65770 # 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 1.256396 -0.728583 -0.271223 2 6 0 1.250641 0.737969 -0.271101 3 6 0 0.585508 1.496535 0.607073 4 6 0 -1.755483 0.658191 -0.352360 5 6 0 -1.750357 -0.670926 -0.352490 6 6 0 0.597117 -1.492498 0.606728 7 1 0 1.820071 -1.183301 -1.090418 8 1 0 1.810611 1.197234 -1.090300 9 1 0 0.548636 2.574030 0.548299 10 1 0 -2.119900 1.254251 0.472595 11 1 0 -2.110154 -1.269941 0.472350 12 1 0 0.568716 -2.570238 0.547763 13 1 0 -1.409934 1.252693 -1.187666 14 1 0 -1.400214 -1.262580 -1.187905 15 1 0 0.055895 -1.097108 1.456139 16 1 0 0.047543 1.096757 1.456501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466564 0.000000 3 C 2.484481 1.337540 0.000000 4 C 3.316797 3.008280 2.665252 0.000000 5 C 3.008404 3.316263 3.327899 1.329127 0.000000 6 C 1.337539 2.484484 2.989056 3.328669 2.665655 7 H 1.093425 2.164905 3.403990 4.089060 3.681715 8 H 2.164905 1.093424 2.114600 3.681324 4.088383 9 H 3.475600 2.129635 1.079726 3.128992 4.077564 10 H 3.985508 3.490011 2.719562 1.081036 2.126883 11 H 3.489932 3.984892 3.864988 2.126883 1.081034 12 H 2.129633 3.475601 4.067241 4.078588 3.129848 13 H 3.445960 2.860715 2.694872 1.081930 2.124551 14 H 2.860600 3.445252 3.844185 2.124550 1.081930 15 H 2.135601 2.788957 2.779997 3.103680 2.591393 16 H 2.788946 2.135599 1.082015 2.591374 3.103159 6 7 8 9 10 6 C 0.000000 7 H 2.114598 0.000000 8 H 3.403987 2.380554 0.000000 9 H 4.067237 4.291792 2.484583 0.000000 10 H 3.865851 4.889585 4.230225 2.978025 0.000000 11 H 2.719725 4.230416 4.888888 4.674510 2.524211 12 H 1.079726 2.484577 4.291783 5.144308 4.675578 13 H 3.845020 4.046784 3.222493 2.931808 1.805691 14 H 2.694977 3.222736 4.045937 4.640258 3.099943 15 H 1.082014 3.099145 3.850634 3.813688 3.351169 16 H 2.779997 3.850625 3.099145 1.805066 2.385516 11 12 13 14 15 11 H 0.000000 12 H 2.978725 0.000000 13 H 3.099943 4.641290 0.000000 14 H 1.805690 2.932439 2.515292 0.000000 15 H 2.385264 1.805061 3.828828 3.023012 0.000000 16 H 3.350443 3.813696 3.023273 3.828231 2.193880 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510805 3.0763405 2.0730901 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6067115727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790413865650E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001369326 -0.000086105 0.000299418 2 6 0.001370511 0.000096657 0.000300476 3 6 0.005506974 0.001333803 0.002100217 4 6 -0.007034817 -0.000055827 -0.002425704 5 6 -0.007033807 0.000000705 -0.002424664 6 6 0.005510823 -0.001290453 0.002097214 7 1 0.000064025 0.000049129 -0.000045241 8 1 0.000064540 -0.000048675 -0.000045187 9 1 0.000799923 0.000101024 0.000290882 10 1 -0.000580834 0.000002723 -0.000202644 11 1 -0.000580719 -0.000007212 -0.000202533 12 1 0.000799904 -0.000094772 0.000290567 13 1 -0.000462585 0.000001472 -0.000141074 14 1 -0.000462480 -0.000005176 -0.000140948 15 1 0.000335141 -0.000190668 0.000124484 16 1 0.000334076 0.000193374 0.000124736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007034817 RMS 0.001993045 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 = 0.002521541 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.91901 # 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 1.260334 -0.728755 -0.270435 2 6 0 1.254583 0.738171 -0.270311 3 6 0 0.600109 1.499849 0.612680 4 6 0 -1.774400 0.657986 -0.358793 5 6 0 -1.769273 -0.670868 -0.358921 6 6 0 0.611727 -1.495696 0.612327 7 1 0 1.822249 -1.181845 -1.092019 8 1 0 1.812804 1.195793 -1.091898 9 1 0 0.573291 2.577850 0.557220 10 1 0 -2.138498 1.254301 0.466052 11 1 0 -2.128751 -1.270134 0.465811 12 1 0 0.593376 -2.573865 0.556675 13 1 0 -1.424604 1.252809 -1.192048 14 1 0 -1.414882 -1.262813 -1.192284 15 1 0 0.066744 -1.102749 1.460223 16 1 0 0.058360 1.102486 1.460593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466938 0.000000 3 C 2.486456 1.337221 0.000000 4 C 3.337735 3.031336 2.700146 0.000000 5 C 3.031452 3.337207 3.357081 1.328864 0.000000 6 C 1.337220 2.486459 2.995567 3.357830 2.700523 7 H 1.093635 2.164234 3.404570 4.105908 3.701021 8 H 2.164235 1.093634 2.113922 3.700637 4.105236 9 H 3.477165 2.129174 1.079760 3.168061 4.108660 10 H 4.003372 3.510217 2.753501 1.080985 2.126778 11 H 3.510135 4.002763 3.891151 2.126777 1.080984 12 H 2.129172 3.477166 4.074104 4.109660 3.168883 13 H 3.461916 2.879669 2.723516 1.081890 2.124484 14 H 2.879549 3.461216 3.866573 2.124483 1.081890 15 H 2.135347 2.791899 2.788606 3.130306 2.620451 16 H 2.791889 2.135346 1.081825 2.620450 3.129802 6 7 8 9 10 6 C 0.000000 7 H 2.113920 0.000000 8 H 3.404568 2.377657 0.000000 9 H 4.074100 4.291292 2.483156 0.000000 10 H 3.891995 4.904070 4.247755 3.018922 0.000000 11 H 2.753646 4.247943 4.903378 4.702804 2.524454 12 H 1.079760 2.483151 4.291284 5.151754 4.703849 13 H 3.867389 4.059507 3.239459 2.967702 1.805254 14 H 2.723600 3.239695 4.058667 4.665221 3.099929 15 H 1.081824 3.098708 3.852966 3.823456 3.377448 16 H 2.788606 3.852959 3.098708 1.804975 2.416267 11 12 13 14 15 11 H 0.000000 12 H 3.019593 0.000000 13 H 3.099929 4.666230 0.000000 14 H 1.805253 2.968301 2.515641 0.000000 15 H 2.416003 1.804971 3.848028 3.042471 0.000000 16 H 3.376740 3.823462 3.042743 3.847445 2.205251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363924 3.0230024 2.0476080 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2792707395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000179 0.000001 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779886311748E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001354836 -0.000061531 0.000287788 2 6 0.001355950 0.000071978 0.000288730 3 6 0.004726197 0.000998764 0.001773038 4 6 -0.006175733 -0.000041313 -0.002078651 5 6 -0.006175294 -0.000006989 -0.002077956 6 6 0.004728661 -0.000961638 0.001770691 7 1 0.000060018 0.000037952 -0.000038153 8 1 0.000060450 -0.000037518 -0.000038084 9 1 0.000658914 0.000070995 0.000236089 10 1 -0.000528598 0.000000979 -0.000179588 11 1 -0.000528556 -0.000005058 -0.000179514 12 1 0.000658780 -0.000065862 0.000235828 13 1 -0.000412591 0.000000322 -0.000122644 14 1 -0.000412559 -0.000003616 -0.000122556 15 1 0.000315165 -0.000147108 0.000122394 16 1 0.000314360 0.000149642 0.000122590 ------------------------------------------------------------------- Cartesian Forces: Max 0.006175733 RMS 0.001731630 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 = 0.002508890 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.18032 # 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 1.264811 -0.728885 -0.269572 2 6 0 1.259063 0.738336 -0.269444 3 6 0 0.614522 1.502663 0.618138 4 6 0 -1.793537 0.657801 -0.365135 5 6 0 -1.788410 -0.670834 -0.365261 6 6 0 0.626146 -1.498397 0.617778 7 1 0 1.824630 -1.180574 -1.093598 8 1 0 1.815201 1.194541 -1.093475 9 1 0 0.596570 2.581026 0.565562 10 1 0 -2.157948 1.254300 0.459388 11 1 0 -2.148200 -1.270284 0.459149 12 1 0 0.616655 -2.576858 0.565007 13 1 0 -1.439626 1.252899 -1.196411 14 1 0 -1.429903 -1.263023 -1.196644 15 1 0 0.078446 -1.107672 1.464740 16 1 0 0.070036 1.107502 1.465116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467233 0.000000 3 C 2.488114 1.336948 0.000000 4 C 3.359393 3.055162 2.734843 0.000000 5 C 3.055271 3.358873 3.386036 1.328645 0.000000 6 C 1.336948 2.488116 3.001082 3.386765 2.735198 7 H 1.093819 2.163634 3.405020 4.123277 3.720801 8 H 2.163634 1.093818 2.113336 3.720424 4.122611 9 H 3.478434 2.128765 1.079793 3.205869 4.138737 10 H 4.022398 3.531768 2.788095 1.080946 2.126674 11 H 3.531684 4.021797 3.917543 2.126674 1.080945 12 H 2.128763 3.478435 4.079867 4.139712 3.206659 13 H 3.478574 2.899477 2.752180 1.081856 2.124431 14 H 2.899353 3.477884 3.888718 2.124430 1.081856 15 H 2.135129 2.794458 2.796061 3.157477 2.650449 16 H 2.794449 2.135128 1.081660 2.650463 3.156989 6 7 8 9 10 6 C 0.000000 7 H 2.113334 0.000000 8 H 3.405018 2.375134 0.000000 9 H 4.079864 4.290755 2.481896 0.000000 10 H 3.918368 4.919482 4.266247 3.059222 0.000000 11 H 2.788225 4.266433 4.918796 4.730504 2.524603 12 H 1.079793 2.481891 4.290749 5.157923 4.731527 13 H 3.889515 4.072804 3.256977 3.002426 1.804898 14 H 2.752248 3.257208 4.071973 4.689208 3.099905 15 H 1.081659 3.098316 3.854992 3.831901 3.404571 16 H 2.796060 3.854985 3.098316 1.804912 2.448867 11 12 13 14 15 11 H 0.000000 12 H 3.059864 0.000000 13 H 3.099904 4.690195 0.000000 14 H 1.804898 3.002995 2.515941 0.000000 15 H 2.448594 1.804909 3.867630 3.063040 0.000000 16 H 3.403881 3.831906 3.063323 3.867063 2.215190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234725 2.9699982 2.0223683 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9555464560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770767771798E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.05D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.68D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.91D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001327814 -0.000043429 0.000269728 2 6 0.001328852 0.000053675 0.000270549 3 6 0.004027538 0.000716859 0.001486217 4 6 -0.005398376 -0.000030655 -0.001768303 5 6 -0.005398328 -0.000011509 -0.001767859 6 6 0.004028786 -0.000685271 0.001484386 7 1 0.000057213 0.000028127 -0.000031381 8 1 0.000057568 -0.000027708 -0.000031305 9 1 0.000534995 0.000047916 0.000190317 10 1 -0.000476891 -0.000000206 -0.000157943 11 1 -0.000476899 -0.000003469 -0.000157895 12 1 0.000534787 -0.000043757 0.000190104 13 1 -0.000364664 -0.000000493 -0.000104770 14 1 -0.000364681 -0.000002412 -0.000104712 15 1 0.000291425 -0.000107938 0.000116357 16 1 0.000290860 0.000110272 0.000116510 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398376 RMS 0.001498174 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 = 0.002464276 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.44162 # 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 1.269865 -0.728981 -0.268642 2 6 0 1.264122 0.738471 -0.268512 3 6 0 0.628712 1.504953 0.623434 4 6 0 -1.812895 0.657634 -0.371367 5 6 0 -1.807768 -0.670818 -0.371492 6 6 0 0.640339 -1.500576 0.623067 7 1 0 1.827294 -1.179515 -1.095123 8 1 0 1.817880 1.193500 -1.094997 9 1 0 0.618352 2.583566 0.573357 10 1 0 -2.178209 1.254258 0.452629 11 1 0 -2.168464 -1.270397 0.452392 12 1 0 0.638433 -2.579228 0.572793 13 1 0 -1.454934 1.252968 -1.200701 14 1 0 -1.445212 -1.263214 -1.200932 15 1 0 0.090895 -1.111755 1.469598 16 1 0 0.082463 1.111685 1.469980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467464 0.000000 3 C 2.489446 1.336715 0.000000 4 C 3.381813 3.079796 2.769299 0.000000 5 C 3.079900 3.381302 3.414716 1.328462 0.000000 6 C 1.336715 2.489448 3.005552 3.415425 2.769634 7 H 1.093974 2.163127 3.405350 4.141246 3.741135 8 H 2.163128 1.093974 2.112849 3.740764 4.140587 9 H 3.479426 2.128412 1.079825 3.242326 4.167710 10 H 4.042608 3.554676 2.823266 1.080917 2.126574 11 H 3.554592 4.042016 3.944112 2.126573 1.080917 12 H 2.128411 3.479426 4.084507 4.168660 3.243086 13 H 3.495910 2.920094 2.780745 1.081828 2.124389 14 H 2.919968 3.495231 3.910527 2.124389 1.081828 15 H 2.134938 2.796573 2.802213 3.185012 2.681223 16 H 2.796566 2.134937 1.081520 2.681250 3.184542 6 7 8 9 10 6 C 0.000000 7 H 2.112847 0.000000 8 H 3.405349 2.373034 0.000000 9 H 4.084504 4.290238 2.480838 0.000000 10 H 3.944917 4.935873 4.285740 3.098773 0.000000 11 H 2.823382 4.285924 4.935194 4.757522 2.524674 12 H 1.079825 2.480834 4.290233 5.162834 4.758522 13 H 3.911305 4.086703 3.275060 3.035834 1.804612 14 H 2.780798 3.275286 4.085883 4.712125 3.099873 15 H 1.081519 3.097978 3.856660 3.838861 3.432357 16 H 2.802212 3.856655 3.097978 1.804866 2.483138 11 12 13 14 15 11 H 0.000000 12 H 3.099388 0.000000 13 H 3.099873 4.713088 0.000000 14 H 1.804612 3.036375 2.516201 0.000000 15 H 2.482857 1.804864 3.887415 3.084525 0.000000 16 H 3.431687 3.838865 3.084815 3.886864 2.223456 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123651 2.9173898 1.9973911 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6361183332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762902491682E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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=8.84D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001286918 -0.000030026 0.000247315 2 6 0.001287873 0.000039964 0.000248020 3 6 0.003409109 0.000487239 0.001236687 4 6 -0.004699452 -0.000022765 -0.001493166 5 6 -0.004699644 -0.000013905 -0.001492895 6 6 0.003409357 -0.000460532 0.001235263 7 1 0.000055740 0.000019817 -0.000024725 8 1 0.000056025 -0.000019406 -0.000024653 9 1 0.000429307 0.000030635 0.000152995 10 1 -0.000427031 -0.000000989 -0.000138056 11 1 -0.000427074 -0.000002299 -0.000138030 12 1 0.000429057 -0.000027307 0.000152820 13 1 -0.000319595 -0.000001082 -0.000087882 14 1 -0.000319648 -0.000001461 -0.000087847 15 1 0.000264706 -0.000074411 0.000107019 16 1 0.000264354 0.000076527 0.000107136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699644 RMS 0.001291341 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 = 0.002401250 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.70292 # 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 1.275523 -0.729050 -0.267654 2 6 0 1.269785 0.738583 -0.267521 3 6 0 0.642642 1.506714 0.628550 4 6 0 -1.832465 0.657481 -0.377467 5 6 0 -1.827340 -0.670817 -0.377590 6 6 0 0.654268 -1.502228 0.628178 7 1 0 1.830347 -1.178680 -1.096543 8 1 0 1.820946 1.192688 -1.096414 9 1 0 0.638599 2.585496 0.580657 10 1 0 -2.199250 1.254182 0.445794 11 1 0 -2.189508 -1.270484 0.445559 12 1 0 0.658672 -2.581000 0.580085 13 1 0 -1.470453 1.253019 -1.204862 14 1 0 -1.460734 -1.263389 -1.205092 15 1 0 0.103932 -1.114925 1.474677 16 1 0 0.095486 1.114960 1.475064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467643 0.000000 3 C 2.490454 1.336517 0.000000 4 C 3.405014 3.105257 2.803466 0.000000 5 C 3.105357 3.404513 3.443076 1.328308 0.000000 6 C 1.336517 2.490456 3.008964 3.443764 2.803782 7 H 1.094100 2.162730 3.405573 4.159898 3.762113 8 H 2.162731 1.094099 2.112466 3.761747 4.159248 9 H 3.480161 2.128119 1.079852 3.277408 4.195554 10 H 4.064020 3.578947 2.858937 1.080898 2.126476 11 H 3.578863 4.063439 3.970816 2.126476 1.080898 12 H 2.128118 3.480161 4.088033 4.196479 3.278140 13 H 3.513879 2.941455 2.809081 1.081805 2.124357 14 H 2.941329 3.513213 3.931909 2.124357 1.081805 15 H 2.134770 2.798206 2.806979 3.212708 2.712552 16 H 2.798200 2.134769 1.081404 2.712591 3.212256 6 7 8 9 10 6 C 0.000000 7 H 2.112465 0.000000 8 H 3.405572 2.371386 0.000000 9 H 4.088030 4.289788 2.480005 0.000000 10 H 3.971602 4.953309 4.306293 3.137511 0.000000 11 H 2.859041 4.306476 4.952638 4.783829 2.524684 12 H 1.079852 2.480001 4.289784 5.166535 4.784806 13 H 3.932666 4.101241 3.293738 3.067845 1.804387 14 H 2.809121 3.293960 4.100433 4.733922 3.099838 15 H 1.081404 3.097700 3.857943 3.844250 3.460623 16 H 2.806978 3.857938 3.097700 1.804830 2.518847 11 12 13 14 15 11 H 0.000000 12 H 3.138101 0.000000 13 H 3.099838 4.734862 0.000000 14 H 1.804387 3.068361 2.516427 0.000000 15 H 2.518560 1.804829 3.907144 3.106667 0.000000 16 H 3.459974 3.844253 3.106964 3.906610 2.229901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030768 2.8652625 1.9726929 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3215100894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756141962815E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.75D-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=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001232245 -0.000020072 0.000223036 2 6 0.001233112 0.000029593 0.000223628 3 6 0.002867859 0.000307997 0.001020918 4 6 -0.004075158 -0.000016836 -0.001251425 5 6 -0.004075496 -0.000014941 -0.001251277 6 6 0.002867336 -0.000285546 0.001019807 7 1 0.000055446 0.000013117 -0.000018225 8 1 0.000055669 -0.000012705 -0.000018158 9 1 0.000341617 0.000018064 0.000123002 10 1 -0.000380030 -0.000001502 -0.000120171 11 1 -0.000380091 -0.000001421 -0.000120157 12 1 0.000341350 -0.000015420 0.000122861 13 1 -0.000277822 -0.000001532 -0.000072213 14 1 -0.000277894 -0.000000677 -0.000072194 15 1 0.000236019 -0.000047289 0.000095238 16 1 0.000235839 0.000049171 0.000095329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004075496 RMS 0.001109445 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 = 0.002335380 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.96422 # 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 1.281798 -0.729095 -0.266613 2 6 0 1.276065 0.738676 -0.266478 3 6 0 0.656281 1.507964 0.633462 4 6 0 -1.852235 0.657339 -0.383410 5 6 0 -1.847113 -0.670829 -0.383533 6 6 0 0.667903 -1.503371 0.633084 7 1 0 1.833911 -1.178070 -1.097790 8 1 0 1.824521 1.192105 -1.097657 9 1 0 0.657352 2.586861 0.587515 10 1 0 -2.221049 1.254079 0.438901 11 1 0 -2.211312 -1.270549 0.438666 12 1 0 0.677413 -2.582218 0.586935 13 1 0 -1.486096 1.253056 -1.208833 14 1 0 -1.476381 -1.263551 -1.209063 15 1 0 0.117359 -1.117173 1.479834 16 1 0 0.108906 1.117314 1.480225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467783 0.000000 3 C 2.491153 1.336349 0.000000 4 C 3.428996 3.131541 2.837296 0.000000 5 C 3.131637 3.428505 3.471080 1.328179 0.000000 6 C 1.336348 2.491154 3.011357 3.471747 2.837594 7 H 1.094194 2.162449 3.405704 4.179323 3.783832 8 H 2.162450 1.094193 2.112185 3.783472 4.178682 9 H 3.480666 2.127885 1.079876 3.311159 4.222300 10 H 4.086646 3.604581 2.895054 1.080887 2.126382 11 H 3.604499 4.086075 3.997646 2.126382 1.080886 12 H 2.127884 3.480666 4.090501 4.223201 3.311864 13 H 3.532413 2.963469 2.837043 1.081786 2.124333 14 H 2.963344 3.531761 3.952776 2.124333 1.081786 15 H 2.134620 2.799354 2.810360 3.240350 2.744177 16 H 2.799348 2.134619 1.081311 2.744228 3.239917 6 7 8 9 10 6 C 0.000000 7 H 2.112184 0.000000 8 H 3.405704 2.370193 0.000000 9 H 4.090499 4.289434 2.479402 0.000000 10 H 3.998411 4.971867 4.327989 3.175466 0.000000 11 H 2.895149 4.328172 4.971207 4.809470 2.524648 12 H 1.079875 2.479399 4.289431 5.169118 4.810423 13 H 3.953513 4.116448 3.313044 3.098430 1.804213 14 H 2.837072 3.313264 4.115654 4.754595 3.099803 15 H 1.081311 3.097483 3.858837 3.848076 3.489202 16 H 2.810359 3.858833 3.097484 1.804797 2.555729 11 12 13 14 15 11 H 0.000000 12 H 3.176033 0.000000 13 H 3.099803 4.755511 0.000000 14 H 1.804213 3.098922 2.516626 0.000000 15 H 2.555438 1.804796 3.926574 3.129153 0.000000 16 H 3.488574 3.848079 3.129456 3.926057 2.234503 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955618 2.8137177 1.9482805 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0121052251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000071 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750347906967E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001165369 -0.000012689 0.000199328 2 6 0.001166142 0.000021696 0.000199815 3 6 0.002399346 0.000175658 0.000835116 4 6 -0.003521184 -0.000012266 -0.001040935 5 6 -0.003521583 -0.000015180 -0.001040863 6 6 0.002398295 -0.000156881 0.000834245 7 1 0.000055964 0.000008013 -0.000012066 8 1 0.000056134 -0.000007595 -0.000012009 9 1 0.000270583 0.000009266 0.000098934 10 1 -0.000336598 -0.000001861 -0.000104432 11 1 -0.000336670 -0.000000725 -0.000104429 12 1 0.000270316 -0.000007175 0.000098821 13 1 -0.000239510 -0.000001915 -0.000057828 14 1 -0.000239594 0.000000010 -0.000057822 15 1 0.000206520 -0.000026765 0.000082026 16 1 0.000206471 0.000028410 0.000082097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521583 RMS 0.000950507 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 = 0.002280300 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.22552 # 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 1.288689 -0.729122 -0.265518 2 6 0 1.282960 0.738757 -0.265380 3 6 0 0.669602 1.508751 0.638139 4 6 0 -1.872187 0.657207 -0.389171 5 6 0 -1.867067 -0.670852 -0.389293 6 6 0 0.681217 -1.504054 0.637756 7 1 0 1.838116 -1.177669 -1.098789 8 1 0 1.828737 1.191735 -1.098652 9 1 0 0.674715 2.587728 0.593966 10 1 0 -2.243610 1.253958 0.431951 11 1 0 -2.233879 -1.270601 0.431716 12 1 0 0.694761 -2.582950 0.593379 13 1 0 -1.501755 1.253080 -1.212545 14 1 0 -1.492045 -1.263700 -1.212775 15 1 0 0.130953 -1.118557 1.484916 16 1 0 0.122500 1.118807 1.485312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467890 0.000000 3 C 2.491574 1.336206 0.000000 4 C 3.453742 3.158627 2.870747 0.000000 5 C 3.158720 3.453262 3.498711 1.328068 0.000000 6 C 1.336206 2.491575 3.012827 3.499357 2.871030 7 H 1.094260 2.162280 3.405759 4.199604 3.806393 8 H 2.162280 1.094259 2.111998 3.806037 4.198974 9 H 3.480973 2.127707 1.079894 3.343678 4.248035 10 H 4.110500 3.631584 2.931593 1.080882 2.126292 11 H 3.631504 4.109941 4.024626 2.126292 1.080882 12 H 2.127706 3.480974 4.092023 4.248910 3.344357 13 H 3.551418 2.986016 2.864471 1.081772 2.124314 14 H 2.985892 3.550780 3.973045 2.124315 1.081772 15 H 2.134486 2.800048 2.812458 3.267737 2.775821 16 H 2.800044 2.134485 1.081239 2.775884 3.267323 6 7 8 9 10 6 C 0.000000 7 H 2.111997 0.000000 8 H 3.405758 2.369422 0.000000 9 H 4.092022 4.289188 2.479016 0.000000 10 H 4.025369 4.991639 4.350934 3.212758 0.000000 11 H 2.931678 4.351117 4.990989 4.834558 2.524578 12 H 1.079894 2.479014 4.289186 5.170718 4.835488 13 H 3.973761 4.132339 3.333003 3.127585 1.804083 14 H 2.864491 3.333222 4.131558 4.774166 3.099769 15 H 1.081239 3.097326 3.859370 3.850457 3.517970 16 H 2.812457 3.859367 3.097326 1.804762 2.593513 11 12 13 14 15 11 H 0.000000 12 H 3.213304 0.000000 13 H 3.099769 4.775057 0.000000 14 H 1.804082 3.128056 2.516799 0.000000 15 H 2.593218 1.804762 3.945465 3.151622 0.000000 16 H 3.517365 3.850459 3.151930 3.944967 2.237381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897142 2.7628635 1.9241462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7080780636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745394251695E-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=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089039 -0.000007247 0.000178072 2 6 0.001089715 0.000015665 0.000178461 3 6 0.001997811 0.000084917 0.000675567 4 6 -0.003032668 -0.000008605 -0.000859217 5 6 -0.003033085 -0.000015029 -0.000859196 6 6 0.001996452 -0.000069281 0.000674878 7 1 0.000056845 0.000004387 -0.000006480 8 1 0.000056970 -0.000003961 -0.000006435 9 1 0.000214108 0.000003474 0.000079377 10 1 -0.000297169 -0.000002171 -0.000090920 11 1 -0.000297243 -0.000000110 -0.000090923 12 1 0.000213852 -0.000001820 0.000079286 13 1 -0.000204658 -0.000002296 -0.000044663 14 1 -0.000204745 0.000000666 -0.000044664 15 1 0.000177368 -0.000012469 0.000068399 16 1 0.000177408 0.000013881 0.000068457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033085 RMS 0.000812354 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 = 0.002248600 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.48682 # 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 1.296185 -0.729135 -0.264356 2 6 0 1.290460 0.738827 -0.264216 3 6 0 0.682585 1.509150 0.642544 4 6 0 -1.892302 0.657081 -0.394723 5 6 0 -1.887185 -0.670883 -0.394845 6 6 0 0.694190 -1.504352 0.642156 7 1 0 1.843094 -1.177445 -1.099462 8 1 0 1.833723 1.191548 -1.099322 9 1 0 0.690837 2.588188 0.600013 10 1 0 -2.266968 1.253822 0.424933 11 1 0 -2.257243 -1.270645 0.424699 12 1 0 0.710865 -2.583284 0.599418 13 1 0 -1.517301 1.253094 -1.215913 14 1 0 -1.507597 -1.263837 -1.216143 15 1 0 0.144486 -1.119207 1.489768 16 1 0 0.136038 1.119566 1.490169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467972 0.000000 3 C 2.491765 1.336085 0.000000 4 C 3.479229 3.186485 2.903788 0.000000 5 C 3.186576 3.478761 3.525967 1.327974 0.000000 6 C 1.336085 2.491766 3.013524 3.526592 2.904056 7 H 1.094301 2.162207 3.405754 4.220821 3.829892 8 H 2.162207 1.094300 2.111891 3.829540 4.220201 9 H 3.481122 2.127576 1.079907 3.375097 4.272878 10 H 4.135613 3.659979 2.968571 1.080884 2.126208 11 H 3.659902 4.135067 4.051828 2.126208 1.080884 12 H 2.127575 3.481123 4.092759 4.273729 3.375752 13 H 3.570769 3.008940 2.891180 1.081763 2.124301 14 H 3.008819 3.570147 3.992627 2.124301 1.081763 15 H 2.134366 2.800359 2.813468 3.294694 2.807214 16 H 2.800355 2.134366 1.081184 2.807288 3.294301 6 7 8 9 10 6 C 0.000000 7 H 2.111890 0.000000 8 H 3.405754 2.369012 0.000000 9 H 4.092758 4.289045 2.478816 0.000000 10 H 4.052550 5.012729 4.375260 3.249584 0.000000 11 H 2.968647 4.375445 5.012089 4.859270 2.524486 12 H 1.079907 2.478814 4.289043 5.171511 4.860176 13 H 3.993322 4.148895 3.353616 3.155302 1.803989 14 H 2.891191 3.353835 4.148130 4.792664 3.099739 15 H 1.081184 3.097221 3.859599 3.851616 3.546865 16 H 2.813468 3.859597 3.097221 1.804725 2.631955 11 12 13 14 15 11 H 0.000000 12 H 3.250109 0.000000 13 H 3.099739 4.793531 0.000000 14 H 1.803989 3.155752 2.516949 0.000000 15 H 2.631655 1.804724 3.963591 3.173681 0.000000 16 H 3.546284 3.851618 3.173993 3.963113 2.238789 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853726 2.7128056 1.9002664 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4093753711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000175 -0.000001 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741167963592E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001006680 -0.000003236 0.000160209 2 6 0.001007265 0.000011016 0.000160510 3 6 0.001656487 0.000028761 0.000538954 4 6 -0.002604366 -0.000005495 -0.000703550 5 6 -0.002604761 -0.000014800 -0.000703557 6 6 0.001655012 -0.000015792 0.000538401 7 1 0.000057673 0.000002027 -0.000001644 8 1 0.000057762 -0.000001594 -0.000001610 9 1 0.000169751 0.000000043 0.000063156 10 1 -0.000261887 -0.000002528 -0.000079671 11 1 -0.000261963 0.000000520 -0.000079677 12 1 0.000169516 0.000001270 0.000063084 13 1 -0.000173145 -0.000002750 -0.000032541 14 1 -0.000173232 0.000001368 -0.000032548 15 1 0.000149557 -0.000003548 0.000055217 16 1 0.000149650 0.000004739 0.000055268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604761 RMS 0.000692773 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 = 0.002262293 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.74812 # 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 1.304270 -0.729135 -0.263107 2 6 0 1.298551 0.738889 -0.262965 3 6 0 0.695214 1.509259 0.646631 4 6 0 -1.912562 0.656962 -0.400038 5 6 0 -1.907449 -0.670922 -0.400161 6 6 0 0.706806 -1.504361 0.646239 7 1 0 1.848970 -1.177356 -1.099733 8 1 0 1.839606 1.191503 -1.099591 9 1 0 0.705881 2.588344 0.605621 10 1 0 -2.291199 1.253676 0.417819 11 1 0 -2.281481 -1.270686 0.417584 12 1 0 0.725889 -2.583322 0.605020 13 1 0 -1.532567 1.253097 -1.218834 14 1 0 -1.522869 -1.263962 -1.219065 15 1 0 0.157732 -1.119301 1.494246 16 1 0 0.149294 1.119766 1.494651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468036 0.000000 3 C 2.491783 1.335983 0.000000 4 C 3.505428 3.215081 2.936396 0.000000 5 C 3.215169 3.504971 3.552860 1.327893 0.000000 6 C 1.335983 2.491784 3.013642 3.553463 2.936649 7 H 1.094323 2.162207 3.405707 4.243043 3.854420 8 H 2.162207 1.094322 2.111846 3.854072 4.242434 9 H 3.481153 2.127483 1.079917 3.405559 4.296965 10 H 4.162042 3.689820 3.006050 1.080890 2.126131 11 H 3.689747 4.161510 4.079370 2.126131 1.080890 12 H 2.127482 3.481154 4.092908 4.297791 3.406191 13 H 3.590307 3.032049 2.916948 1.081758 2.124291 14 H 3.031932 3.589701 4.011417 2.124291 1.081758 15 H 2.134262 2.800381 2.813657 3.321075 2.838097 16 H 2.800378 2.134262 1.081143 2.838184 3.320703 6 7 8 9 10 6 C 0.000000 7 H 2.111845 0.000000 8 H 3.405707 2.368878 0.000000 9 H 4.092907 4.288984 2.478758 0.000000 10 H 4.080071 5.035263 4.401129 3.286197 0.000000 11 H 3.006118 4.401316 5.034635 4.883830 2.524380 12 H 1.079917 2.478757 4.288982 5.171705 4.884713 13 H 4.012090 4.166062 3.374842 3.181535 1.803928 14 H 2.916951 3.375061 4.165312 4.810101 3.099713 15 H 1.081143 3.097158 3.859599 3.851851 3.575888 16 H 2.813656 3.859598 3.097158 1.804684 2.670862 11 12 13 14 15 11 H 0.000000 12 H 3.286703 0.000000 13 H 3.099713 4.810944 0.000000 14 H 1.803928 3.181966 2.517078 0.000000 15 H 2.670557 1.804684 3.980727 3.194903 0.000000 16 H 3.575332 3.851852 3.195221 3.980269 2.239083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823402 2.6636415 1.8766075 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1157766429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000218 -0.000001 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737568826596E-01 A.U. after 10 cycles NFock= 9 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=1.34D-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=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921866 -0.000000286 0.000145720 2 6 0.000922357 0.000007408 0.000145944 3 6 0.001368095 -0.000000964 0.000422502 4 6 -0.002230747 -0.000002638 -0.000571075 5 6 -0.002231106 -0.000014746 -0.000571099 6 6 0.001366646 0.000011684 0.000422048 7 1 0.000058150 0.000000660 0.000002357 8 1 0.000058210 -0.000000224 0.000002378 9 1 0.000135086 -0.000001625 0.000049468 10 1 -0.000230689 -0.000003044 -0.000070724 11 1 -0.000230763 0.000001278 -0.000070733 12 1 0.000134877 0.000002669 0.000049410 13 1 -0.000144834 -0.000003365 -0.000021195 14 1 -0.000144920 0.000002205 -0.000021205 15 1 0.000123827 0.000001177 0.000043079 16 1 0.000123946 -0.000000189 0.000043124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231106 RMS 0.000589630 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 = 0.002395155 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.00943 # 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 1.312932 -0.729126 -0.261749 2 6 0 1.307217 0.738947 -0.261605 3 6 0 0.707470 1.509178 0.650352 4 6 0 -1.932948 0.656848 -0.405089 5 6 0 -1.927839 -0.670966 -0.405212 6 6 0 0.719049 -1.504184 0.649956 7 1 0 1.855860 -1.177354 -1.099534 8 1 0 1.846501 1.191552 -1.099389 9 1 0 0.720002 2.588303 0.610730 10 1 0 -2.316425 1.253523 0.410553 11 1 0 -2.306715 -1.270727 0.410317 12 1 0 0.739989 -2.583171 0.610122 13 1 0 -1.547345 1.253092 -1.221180 14 1 0 -1.537654 -1.264075 -1.221411 15 1 0 0.170480 -1.119037 1.498213 16 1 0 0.162056 1.119604 1.498622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468084 0.000000 3 C 2.491690 1.335896 0.000000 4 C 3.532309 3.244379 2.968540 0.000000 5 C 3.244467 3.531864 3.579400 1.327824 0.000000 6 C 1.335896 2.491691 3.013385 3.579982 2.968779 7 H 1.094332 2.162254 3.405635 4.266335 3.880063 8 H 2.162254 1.094332 2.111841 3.879716 4.265736 9 H 3.481109 2.127418 1.079925 3.435193 4.320421 10 H 4.189883 3.721205 3.044143 1.080901 2.126060 11 H 3.721135 4.189364 4.107408 2.126060 1.080901 12 H 2.127418 3.481110 4.092676 4.321223 3.435802 13 H 3.609831 3.055102 2.941497 1.081759 2.124284 14 H 3.054990 3.609241 4.029270 2.124284 1.081759 15 H 2.134172 2.800220 2.813315 3.346749 2.868229 16 H 2.800218 2.134172 1.081114 2.868327 3.346400 6 7 8 9 10 6 C 0.000000 7 H 2.111840 0.000000 8 H 3.405635 2.368925 0.000000 9 H 4.092675 4.288980 2.478794 0.000000 10 H 4.108086 5.059396 4.428738 3.322890 0.000000 11 H 3.044204 4.428928 5.058778 4.908492 2.524269 12 H 1.079925 2.478793 4.288978 5.171513 4.909350 13 H 4.029921 4.183738 3.396588 3.206172 1.803895 14 H 2.941493 3.396809 4.183002 4.826445 3.099692 15 H 1.081113 3.097126 3.859457 3.851489 3.605099 16 H 2.813315 3.859456 3.097127 1.804642 2.710111 11 12 13 14 15 11 H 0.000000 12 H 3.323377 0.000000 13 H 3.099692 4.827264 0.000000 14 H 1.803895 3.206585 2.517186 0.000000 15 H 2.709801 1.804642 3.996625 3.214827 0.000000 16 H 3.604570 3.851491 3.215151 3.996189 2.238657 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804171 2.6154601 1.8531352 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8270297589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734508465252E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000837833 0.000001858 0.000133870 2 6 0.000838239 0.000004609 0.000134025 3 6 0.001125401 -0.000012653 0.000323941 4 6 -0.001906309 0.000000270 -0.000458947 5 6 -0.001906611 -0.000015127 -0.000458975 6 6 0.001124072 0.000021482 0.000323562 7 1 0.000058113 -0.000000006 0.000005543 8 1 0.000058149 0.000000441 0.000005554 9 1 0.000107943 -0.000002095 0.000037869 10 1 -0.000203308 -0.000003863 -0.000064180 11 1 -0.000203383 0.000002310 -0.000064190 12 1 0.000107763 0.000002932 0.000037824 13 1 -0.000119602 -0.000004272 -0.000010247 14 1 -0.000119688 0.000003309 -0.000010259 15 1 0.000100631 0.000003003 0.000032283 16 1 0.000100756 -0.000002199 0.000032327 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906611 RMS 0.000500972 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 = 0.002830906 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 6.27072 # 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 1.322159 -0.729109 -0.260257 2 6 0 1.316448 0.739001 -0.260112 3 6 0 0.719332 1.509003 0.653655 4 6 0 -1.953438 0.656738 -0.409839 5 6 0 -1.948333 -0.671016 -0.409963 6 6 0 0.730896 -1.503916 0.653254 7 1 0 1.863878 -1.177394 -1.098796 8 1 0 1.854523 1.191653 -1.098651 9 1 0 0.733324 2.588161 0.615267 10 1 0 -2.342826 1.253366 0.403052 11 1 0 -2.333124 -1.270773 0.402816 12 1 0 0.753290 -2.582924 0.614654 13 1 0 -1.561369 1.253080 -1.222782 14 1 0 -1.551686 -1.264175 -1.223015 15 1 0 0.182527 -1.118599 1.501537 16 1 0 0.174120 1.119263 1.501952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468121 0.000000 3 C 2.491542 1.335821 0.000000 4 C 3.559843 3.274345 3.000178 0.000000 5 C 3.274432 3.559410 3.605579 1.327764 0.000000 6 C 1.335821 2.491542 3.012941 3.606139 3.000403 7 H 1.094334 2.162323 3.405554 4.290757 3.906899 8 H 2.162324 1.094334 2.111858 3.906553 4.290168 9 H 3.481027 2.127372 1.079931 3.464091 4.343341 10 H 4.219278 3.754283 3.083012 1.080917 2.125998 11 H 3.754218 4.218772 4.136128 2.125998 1.080917 12 H 2.127372 3.481027 4.092254 4.344119 3.464679 13 H 3.629085 3.077798 2.964474 1.081766 2.124279 14 H 3.077691 3.628510 4.045976 2.124280 1.081767 15 H 2.134099 2.799975 2.812713 3.371575 2.897365 16 H 2.799973 2.134099 1.081093 2.897478 3.371250 6 7 8 9 10 6 C 0.000000 7 H 2.111858 0.000000 8 H 3.405554 2.369065 0.000000 9 H 4.092253 4.289005 2.478878 0.000000 10 H 4.136783 5.085322 4.458325 3.359972 0.000000 11 H 3.083066 4.458518 5.084715 4.933519 2.524158 12 H 1.079931 2.478877 4.289004 5.171123 4.934353 13 H 4.046605 4.201772 3.418698 3.229006 1.803889 14 H 2.964463 3.418923 4.201049 4.841594 3.099679 15 H 1.081093 3.097116 3.859250 3.850833 3.634597 16 H 2.812713 3.859249 3.097116 1.804600 2.749652 11 12 13 14 15 11 H 0.000000 12 H 3.360442 0.000000 13 H 3.099679 4.842390 0.000000 14 H 1.803889 3.229403 2.517273 0.000000 15 H 2.749335 1.804600 4.010978 3.232934 0.000000 16 H 3.634095 3.850834 3.233266 4.010564 2.237878 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794388 2.5683463 1.8298284 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5430348021 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731909012651E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.27D-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 0.000757202 0.000003349 0.000123672 2 6 0.000757519 0.000002490 0.000123764 3 6 0.000921689 -0.000013889 0.000241297 4 6 -0.001625760 0.000003598 -0.000364446 5 6 -0.001626002 -0.000016271 -0.000364473 6 6 0.000920518 0.000021132 0.000240968 7 1 0.000057512 -0.000000235 0.000008030 8 1 0.000057528 0.000000665 0.000008028 9 1 0.000086529 -0.000001883 0.000028145 10 1 -0.000179314 -0.000005194 -0.000060271 11 1 -0.000179392 0.000003829 -0.000060283 12 1 0.000086380 0.000002555 0.000028111 13 1 -0.000097397 -0.000005667 0.000000829 14 1 -0.000097486 0.000004877 0.000000816 15 1 0.000080175 0.000003129 0.000022884 16 1 0.000080299 -0.000002485 0.000022929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626002 RMS 0.000425060 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 = 0.003982878 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.53201 # 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 1.331946 -0.729086 -0.258615 2 6 0 1.326239 0.739053 -0.258469 3 6 0 0.730762 1.508804 0.656484 4 6 0 -1.973997 0.656632 -0.414249 5 6 0 -1.968897 -0.671070 -0.414373 6 6 0 0.742312 -1.503627 0.656079 7 1 0 1.873134 -1.177443 -1.097459 8 1 0 1.863779 1.191771 -1.097315 9 1 0 0.745931 2.587989 0.619166 10 1 0 -2.370638 1.253206 0.395195 11 1 0 -2.360944 -1.270827 0.394958 12 1 0 0.765876 -2.582654 0.618548 13 1 0 -1.574298 1.253060 -1.223425 14 1 0 -1.564623 -1.264259 -1.223659 15 1 0 0.193672 -1.118128 1.504087 16 1 0 0.185285 1.118882 1.504510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468150 0.000000 3 C 2.491381 1.335757 0.000000 4 C 3.587993 3.304938 3.031236 0.000000 5 C 3.305025 3.587572 3.631356 1.327712 0.000000 6 C 1.335757 2.491382 3.012453 3.631894 3.031447 7 H 1.094334 2.162396 3.405474 4.316367 3.934999 8 H 2.162396 1.094334 2.111883 3.934652 4.315784 9 H 3.480934 2.127338 1.079937 3.492291 4.365771 10 H 4.250421 3.789265 3.122865 1.080937 2.125944 11 H 3.789205 4.249929 4.165740 2.125944 1.080937 12 H 2.127337 3.480934 4.091784 4.366526 3.492858 13 H 3.647741 3.099751 2.985426 1.081782 2.124276 14 H 3.099651 3.647181 4.061232 2.124277 1.081782 15 H 2.134043 2.799720 2.812057 3.395375 2.925244 16 H 2.799719 2.134043 1.081079 2.925374 3.395076 6 7 8 9 10 6 C 0.000000 7 H 2.111883 0.000000 8 H 3.405474 2.369233 0.000000 9 H 4.091784 4.289041 2.478976 0.000000 10 H 4.166371 5.113284 4.490173 3.397766 0.000000 11 H 3.122911 4.490372 5.112686 4.959173 2.524052 12 H 1.079937 2.478975 4.289040 5.170682 4.959983 13 H 4.061840 4.219953 3.440936 3.249714 1.803910 14 H 2.985408 3.441168 4.219241 4.855356 3.099674 15 H 1.081079 3.097120 3.859040 3.850114 3.664499 16 H 2.812057 3.859039 3.097120 1.804559 2.789510 11 12 13 14 15 11 H 0.000000 12 H 3.398218 0.000000 13 H 3.099674 4.856128 0.000000 14 H 1.803910 3.250095 2.517337 0.000000 15 H 2.789184 1.804559 4.023378 3.248623 0.000000 16 H 3.664027 3.850115 3.248965 4.022990 2.237026 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9793082 2.5223893 1.8066902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2640272221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729701743603E-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=1.48D-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=4.87D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000681806 0.000004219 0.000114335 2 6 0.000682038 0.000001031 0.000114368 3 6 0.000751051 -0.000010580 0.000172641 4 6 -0.001384206 0.000007864 -0.000285058 5 6 -0.001384376 -0.000018656 -0.000285082 6 6 0.000750041 0.000016497 0.000172348 7 1 0.000056368 -0.000000224 0.000010002 8 1 0.000056362 0.000000645 0.000009986 9 1 0.000069456 -0.000001403 0.000020166 10 1 -0.000158095 -0.000007361 -0.000059470 11 1 -0.000158183 0.000006162 -0.000059482 12 1 0.000069338 0.000001944 0.000020140 13 1 -0.000078308 -0.000007862 0.000012790 14 1 -0.000078405 0.000007219 0.000012776 15 1 0.000062497 0.000002479 0.000014745 16 1 0.000062617 -0.000001973 0.000014794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384376 RMS 0.000360364 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 = 0.006570885 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.79330 # 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 1.342291 -0.729057 -0.256816 2 6 0 1.336586 0.739104 -0.256670 3 6 0 0.741709 1.508624 0.658786 4 6 0 -1.994577 0.656529 -0.418268 5 6 0 -1.989481 -0.671128 -0.418392 6 6 0 0.753243 -1.503361 0.658376 7 1 0 1.883735 -1.177480 -1.095461 8 1 0 1.874378 1.191887 -1.095322 9 1 0 0.757855 2.587833 0.622375 10 1 0 -2.400161 1.253045 0.386813 11 1 0 -2.390474 -1.270892 0.386575 12 1 0 0.777781 -2.582404 0.621753 13 1 0 -1.585702 1.253033 -1.222826 14 1 0 -1.576035 -1.264325 -1.223060 15 1 0 0.203712 -1.117708 1.505727 16 1 0 0.195348 1.118545 1.506160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468172 0.000000 3 C 2.491233 1.335702 0.000000 4 C 3.616712 3.336103 3.061596 0.000000 5 C 3.336190 3.616301 3.656642 1.327667 0.000000 6 C 1.335702 2.491234 3.012007 3.657158 3.061793 7 H 1.094335 2.162460 3.405402 4.343212 3.964419 8 H 2.162460 1.094335 2.111908 3.964067 4.342633 9 H 3.480848 2.127310 1.079944 3.519767 4.387697 10 H 4.283565 3.826419 3.163959 1.080964 2.125901 11 H 3.826365 4.283086 4.196472 2.125901 1.080964 12 H 2.127310 3.480849 4.091355 4.388429 3.520315 13 H 3.665379 3.120473 3.003769 1.081808 2.124276 14 H 3.120379 3.664832 4.074620 2.124276 1.081809 15 H 2.134003 2.799500 2.811472 3.417916 2.951570 16 H 2.799499 2.134003 1.081071 2.951720 3.417647 6 7 8 9 10 6 C 0.000000 7 H 2.111908 0.000000 8 H 3.405402 2.369385 0.000000 9 H 4.091355 4.289073 2.479067 0.000000 10 H 4.197079 5.143574 4.524616 3.436600 0.000000 11 H 3.163997 4.524823 5.142981 4.985713 2.523955 12 H 1.079944 2.479066 4.289073 5.170276 4.986500 13 H 4.075204 4.237996 3.462969 3.267831 1.803962 14 H 3.003743 3.463211 4.237292 4.867422 3.099681 15 H 1.081071 3.097132 3.858861 3.849471 3.694942 16 H 2.811472 3.858861 3.097132 1.804522 2.829787 11 12 13 14 15 11 H 0.000000 12 H 3.437036 0.000000 13 H 3.099681 4.868172 0.000000 14 H 1.803962 3.268198 2.517377 0.000000 15 H 2.829447 1.804522 4.033289 3.261177 0.000000 16 H 3.694503 3.849471 3.261532 4.032928 2.236269 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800126 2.4776960 1.7837561 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9907222781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000340 -0.000001 -0.000034 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727825802394E-01 A.U. after 10 cycles NFock= 9 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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612739 0.000004420 0.000105516 2 6 0.000612886 0.000000286 0.000105491 3 6 0.000608509 -0.000006569 0.000115952 4 6 -0.001177221 0.000013851 -0.000218517 5 6 -0.001177312 -0.000023030 -0.000218536 6 6 0.000607641 0.000011380 0.000115684 7 1 0.000054718 -0.000000087 0.000011697 8 1 0.000054698 0.000000496 0.000011668 9 1 0.000055708 -0.000000930 0.000013772 10 1 -0.000138808 -0.000010867 -0.000062616 11 1 -0.000138915 0.000009820 -0.000062629 12 1 0.000055612 0.000001366 0.000013754 13 1 -0.000062655 -0.000011353 0.000026745 14 1 -0.000062771 0.000010829 0.000026731 15 1 0.000047530 0.000001627 0.000007616 16 1 0.000047642 -0.000001240 0.000007673 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177312 RMS 0.000305562 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 = 0.011469085 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 7.05456 # 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 1.353188 -0.729024 -0.254863 2 6 0 1.347485 0.739154 -0.254718 3 6 0 0.752097 1.508481 0.660500 4 6 0 -2.015102 0.656430 -0.421835 5 6 0 -2.010010 -0.671189 -0.421960 6 6 0 0.763615 -1.503136 0.660085 7 1 0 1.895781 -1.177495 -1.092743 8 1 0 1.886417 1.191992 -1.092612 9 1 0 0.769086 2.587711 0.624857 10 1 0 -2.431751 1.252882 0.377672 11 1 0 -2.422072 -1.270971 0.377433 12 1 0 0.788994 -2.582193 0.624231 13 1 0 -1.595043 1.253000 -1.220617 14 1 0 -1.585383 -1.264369 -1.220852 15 1 0 0.212433 -1.117374 1.506311 16 1 0 0.204095 1.118282 1.506756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468189 0.000000 3 C 2.491110 1.335655 0.000000 4 C 3.645921 3.367753 3.091089 0.000000 5 C 3.367843 3.645519 3.681293 1.327629 0.000000 6 C 1.335655 2.491111 3.011639 3.681786 3.091270 7 H 1.094338 2.162512 3.405340 4.371316 3.995184 8 H 2.162512 1.094338 2.111930 3.994824 4.370739 9 H 3.480777 2.127289 1.079951 3.546423 4.409039 10 H 4.319006 3.866065 3.206588 1.081000 2.125870 11 H 3.866017 4.318538 4.228573 2.125871 1.081000 12 H 2.127289 3.480777 4.091002 4.409749 3.546953 13 H 3.681462 3.139342 3.018764 1.081849 2.124277 14 H 3.139256 3.680928 4.085584 2.124278 1.081850 15 H 2.133980 2.799332 2.811005 3.438901 2.975997 16 H 2.799331 2.133980 1.081069 2.976173 3.438664 6 7 8 9 10 6 C 0.000000 7 H 2.111930 0.000000 8 H 3.405340 2.369506 0.000000 9 H 4.091002 4.289098 2.479144 0.000000 10 H 4.229155 5.176522 4.562019 3.476813 0.000000 11 H 3.206617 4.562237 5.175934 5.013395 2.523871 12 H 1.079951 2.479144 4.289098 5.169942 5.014159 13 H 4.086146 4.255527 3.484347 3.282732 1.804053 14 H 3.018729 3.484604 4.254827 4.877365 3.099705 15 H 1.081070 3.097152 3.858729 3.848958 3.726077 16 H 2.811005 3.858729 3.097153 1.804489 2.870650 11 12 13 14 15 11 H 0.000000 12 H 3.477234 0.000000 13 H 3.099704 4.878094 0.000000 14 H 1.804052 3.283087 2.517388 0.000000 15 H 2.870291 1.804490 4.040022 3.269735 0.000000 16 H 3.725674 3.848958 3.270108 4.039691 2.235672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816214 2.4344084 1.7610989 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7244155098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726226996864E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550479 0.000003825 0.000097351 2 6 0.000550539 0.000000386 0.000097265 3 6 0.000489995 -0.000003843 0.000069124 4 6 -0.001000904 0.000022738 -0.000162824 5 6 -0.001000895 -0.000030543 -0.000162839 6 6 0.000489233 0.000007738 0.000068864 7 1 0.000052601 0.000000144 0.000013391 8 1 0.000052565 0.000000251 0.000013343 9 1 0.000044554 -0.000000603 0.000008739 10 1 -0.000120243 -0.000016492 -0.000071082 11 1 -0.000120388 0.000015594 -0.000071094 12 1 0.000044480 0.000000955 0.000008729 13 1 -0.000051148 -0.000016910 0.000044310 14 1 -0.000051299 0.000016471 0.000044295 15 1 0.000035162 0.000000823 0.000001178 16 1 0.000035270 -0.000000535 0.000001249 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000904 RMS 0.000259566 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 = 0.020511075 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 7.31580 # 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 1.364616 -0.728986 -0.252767 2 6 0 1.358912 0.739204 -0.252625 3 6 0 0.761831 1.508376 0.661562 4 6 0 -2.035460 0.656334 -0.424877 5 6 0 -2.030371 -0.671252 -0.425002 6 6 0 0.773333 -1.502953 0.661142 7 1 0 1.909348 -1.177488 -1.089249 8 1 0 1.899970 1.192086 -1.089131 9 1 0 0.779569 2.587623 0.626579 10 1 0 -2.465798 1.252718 0.367465 11 1 0 -2.456126 -1.271067 0.367225 12 1 0 0.799461 -2.582023 0.625951 13 1 0 -1.601680 1.252961 -1.216334 14 1 0 -1.592027 -1.264387 -1.216570 15 1 0 0.219613 -1.117123 1.505685 16 1 0 0.211306 1.118093 1.506147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468202 0.000000 3 C 2.491012 1.335616 0.000000 4 C 3.675492 3.399750 3.119481 0.000000 5 C 3.399843 3.675097 3.705103 1.327596 0.000000 6 C 1.335616 2.491012 3.011351 3.705573 3.119646 7 H 1.094344 2.162551 3.405290 4.400659 4.027268 8 H 2.162552 1.094344 2.111949 4.026894 4.400077 9 H 3.480722 2.127273 1.079960 3.572090 4.429656 10 H 4.357053 3.908531 3.251068 1.081051 2.125855 11 H 3.908492 4.356595 4.262298 2.125855 1.081051 12 H 2.127273 3.480723 4.090727 4.430346 3.572603 13 H 3.695332 3.155596 3.029507 1.081911 2.124283 14 H 3.155520 3.694808 4.093439 2.124283 1.081912 15 H 2.133971 2.799215 2.810656 3.457972 2.998130 16 H 2.799215 2.133972 1.081074 2.998338 3.457775 6 7 8 9 10 6 C 0.000000 7 H 2.111949 0.000000 8 H 3.405291 2.369593 0.000000 9 H 4.090727 4.289117 2.479210 0.000000 10 H 4.262855 5.212468 4.602747 3.518738 0.000000 11 H 3.251087 4.602982 5.211878 5.042467 2.523803 12 H 1.079960 2.479210 4.289117 5.169684 5.043210 13 H 4.093979 4.272066 3.504488 3.293629 1.804195 14 H 3.029463 3.504767 4.271364 4.884634 3.099751 15 H 1.081075 3.097181 3.858642 3.848574 3.758074 16 H 2.810656 3.858642 3.097181 1.804462 2.912320 11 12 13 14 15 11 H 0.000000 12 H 3.519146 0.000000 13 H 3.099751 4.885344 0.000000 14 H 1.804194 3.293974 2.517366 0.000000 15 H 2.911936 1.804463 4.042745 3.273285 0.000000 16 H 3.757715 3.848574 3.273684 4.042451 2.235231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842670 2.3927241 1.7388325 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4670541889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724856616319E-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=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495089 0.000002286 0.000090270 2 6 0.000495062 0.000001478 0.000090124 3 6 0.000392217 -0.000003128 0.000030083 4 6 -0.000851871 0.000036234 -0.000116254 5 6 -0.000851729 -0.000042878 -0.000116262 6 6 0.000391531 0.000006277 0.000029823 7 1 0.000050029 0.000000491 0.000015377 8 1 0.000049985 -0.000000113 0.000015304 9 1 0.000035494 -0.000000461 0.000004813 10 1 -0.000100665 -0.000025370 -0.000086873 11 1 -0.000100872 0.000024630 -0.000086886 12 1 0.000035437 0.000000744 0.000004810 13 1 -0.000045069 -0.000025663 0.000067705 14 1 -0.000045281 0.000025265 0.000067690 15 1 0.000025272 0.000000103 -0.000004908 16 1 0.000025372 0.000000104 -0.000004816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851871 RMS 0.000221610 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 = 0.036709347 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 7.57701 # 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 1.376522 -0.728946 -0.250548 2 6 0 1.370816 0.739254 -0.250410 3 6 0 0.770796 1.508301 0.661910 4 6 0 -2.055487 0.656242 -0.427315 5 6 0 -2.050402 -0.671316 -0.427440 6 6 0 0.782281 -1.502806 0.661484 7 1 0 1.924461 -1.177461 -1.084937 8 1 0 1.915062 1.192172 -1.084837 9 1 0 0.789219 2.587564 0.627511 10 1 0 -2.502662 1.252552 0.355801 11 1 0 -2.492997 -1.271183 0.355561 12 1 0 0.809097 -2.581887 0.626884 13 1 0 -1.604905 1.252915 -1.209417 14 1 0 -1.595260 -1.264373 -1.209654 15 1 0 0.225038 -1.116941 1.503705 16 1 0 0.216768 1.117959 1.504190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468211 0.000000 3 C 2.490935 1.335584 0.000000 4 C 3.705223 3.431871 3.146473 0.000000 5 C 3.431971 3.704833 3.727810 1.327567 0.000000 6 C 1.335584 2.490935 3.011128 3.728256 3.146621 7 H 1.094353 2.162581 3.405251 4.431131 4.060545 8 H 2.162581 1.094353 2.111968 4.060150 4.430538 9 H 3.480682 2.127263 1.079969 3.596529 4.449345 10 H 4.397961 3.954086 3.297671 1.081121 2.125858 11 H 3.954057 4.397512 4.297874 2.125859 1.081121 12 H 2.127263 3.480683 4.090517 4.450017 3.597029 13 H 3.706226 3.168353 3.034970 1.082002 2.124293 14 H 3.168289 3.705709 4.097400 2.124294 1.082003 15 H 2.133978 2.799141 2.810403 3.474739 3.017538 16 H 2.799141 2.133978 1.081086 3.017787 3.474588 6 7 8 9 10 6 C 0.000000 7 H 2.111968 0.000000 8 H 3.405251 2.369652 0.000000 9 H 4.090517 4.289134 2.479270 0.000000 10 H 4.298405 5.251677 4.647082 3.562663 0.000000 11 H 3.297678 4.647338 5.251081 5.073148 2.523754 12 H 1.079969 2.479270 4.289134 5.169489 5.073870 13 H 4.097917 4.287033 3.522695 3.299610 1.804405 14 H 3.034914 3.523002 4.286321 4.888592 3.099829 15 H 1.081087 3.097220 3.858593 3.848295 3.791112 16 H 2.810403 3.858594 3.097220 1.804440 2.955032 11 12 13 14 15 11 H 0.000000 12 H 3.563058 0.000000 13 H 3.099829 4.889286 0.000000 14 H 1.804405 3.299946 2.517307 0.000000 15 H 2.954613 1.804441 4.040538 3.270709 0.000000 16 H 3.790801 3.848295 3.271142 4.040284 2.234915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9881170 2.3529122 1.7171153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2212697565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000401 -0.000002 -0.000046 Rot= 1.000000 -0.000001 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723670342753E-01 A.U. after 10 cycles NFock= 9 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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446411 -0.000000375 0.000084799 2 6 0.000446287 0.000003733 0.000084580 3 6 0.000312530 -0.000004522 -0.000003007 4 6 -0.000727225 0.000056508 -0.000077362 5 6 -0.000726906 -0.000062180 -0.000077367 6 6 0.000311885 0.000007072 -0.000003283 7 1 0.000047002 0.000000998 0.000017911 8 1 0.000046953 -0.000000636 0.000017803 9 1 0.000028161 -0.000000496 0.000001745 10 1 -0.000077674 -0.000038950 -0.000112458 11 1 -0.000077979 0.000038394 -0.000112469 12 1 0.000028118 0.000000727 0.000001751 13 1 -0.000046413 -0.000039059 0.000099577 14 1 -0.000046721 0.000038644 0.000099562 15 1 0.000017741 -0.000000598 -0.000010955 16 1 0.000017832 0.000000740 -0.000010829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727225 RMS 0.000191444 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 = 0.064481211 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.83818 # 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 1.388808 -0.728902 -0.248232 2 6 0 1.383097 0.739305 -0.248099 3 6 0 0.778870 1.508247 0.661491 4 6 0 -2.074974 0.656154 -0.429072 5 6 0 -2.069892 -0.671380 -0.429198 6 6 0 0.790337 -1.502688 0.661057 7 1 0 1.941055 -1.177418 -1.079790 8 1 0 1.931623 1.192253 -1.079718 9 1 0 0.797938 2.587526 0.627631 10 1 0 -2.542560 1.252386 0.342225 11 1 0 -2.532902 -1.271321 0.341984 12 1 0 0.817806 -2.581779 0.627005 13 1 0 -1.604057 1.252863 -1.199253 14 1 0 -1.594419 -1.264321 -1.199490 15 1 0 0.228534 -1.116812 1.500265 16 1 0 0.220312 1.117863 1.500779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468218 0.000000 3 C 2.490875 1.335559 0.000000 4 C 3.734818 3.463801 3.171722 0.000000 5 C 3.463908 3.734429 3.749110 1.327543 0.000000 6 C 1.335559 2.490875 3.010957 3.749531 3.171852 7 H 1.094364 2.162604 3.405222 4.462500 4.094758 8 H 2.162604 1.094364 2.111989 4.094333 4.461886 9 H 3.480655 2.127260 1.079978 3.619453 4.467864 10 H 4.441823 4.002814 3.346535 1.081216 2.125884 11 H 4.002796 4.441380 4.335426 2.125884 1.081216 12 H 2.127260 3.480655 4.090357 4.468521 3.619943 13 H 3.713364 3.176715 3.034128 1.082129 2.124311 14 H 3.176666 3.712850 4.096692 2.124312 1.082130 15 H 2.133998 2.799100 2.810222 3.488825 3.033810 16 H 2.799100 2.133998 1.081107 3.034112 3.488730 6 7 8 9 10 6 C 0.000000 7 H 2.111990 0.000000 8 H 3.405222 2.369690 0.000000 9 H 4.090357 4.289150 2.479328 0.000000 10 H 4.335930 5.294231 4.695088 3.608738 0.000000 11 H 3.346529 4.695375 5.293620 5.105564 2.523725 12 H 1.079978 2.479328 4.289150 5.169343 5.106269 13 H 4.097187 4.299809 3.538219 3.299759 1.804700 14 H 3.034060 3.538567 4.299078 4.888606 3.099947 15 H 1.081107 3.097270 3.858575 3.848094 3.825326 16 H 2.810222 3.858576 3.097270 1.804425 2.998968 11 12 13 14 15 11 H 0.000000 12 H 3.609124 0.000000 13 H 3.099947 4.889286 0.000000 14 H 1.804700 3.300092 2.517203 0.000000 15 H 2.998502 1.804426 4.032511 3.260919 0.000000 16 H 3.825074 3.848094 3.261398 4.032307 2.234690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933370 2.3153049 1.6961467 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9902590631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000415 -0.000002 -0.000046 Rot= 1.000000 -0.000001 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722627501929E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404185 -0.000004182 0.000081275 2 6 0.000403954 0.000007168 0.000080971 3 6 0.000248742 -0.000007820 -0.000031535 4 6 -0.000624465 0.000085645 -0.000044999 5 6 -0.000623906 -0.000090515 -0.000045005 6 6 0.000248106 0.000009909 -0.000031843 7 1 0.000043544 0.000001689 0.000021133 8 1 0.000043498 -0.000001341 0.000020970 9 1 0.000022279 -0.000000680 -0.000000667 10 1 -0.000048393 -0.000058617 -0.000149887 11 1 -0.000048844 0.000058298 -0.000149897 12 1 0.000022247 0.000000868 -0.000000652 13 1 -0.000057703 -0.000058498 0.000142118 14 1 -0.000058154 0.000057987 0.000142104 15 1 0.000012416 -0.000001342 -0.000017133 16 1 0.000012492 0.000001432 -0.000016954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624465 RMS 0.000169627 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 = 0.106191628 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 = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 8.09931 # 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 1.401320 -0.728858 -0.245852 2 6 0 1.395600 0.739355 -0.245729 3 6 0 0.785958 1.508210 0.660287 4 6 0 -2.093681 0.656070 -0.430101 5 6 0 -2.088603 -0.671442 -0.430227 6 6 0 0.797405 -1.502593 0.659844 7 1 0 1.958938 -1.177363 -1.073842 8 1 0 1.949458 1.192331 -1.073808 9 1 0 0.805642 2.587503 0.626940 10 1 0 -2.585422 1.252219 0.326268 11 1 0 -2.575770 -1.271480 0.326026 12 1 0 0.825504 -2.581695 0.626319 13 1 0 -1.598711 1.252803 -1.185270 14 1 0 -1.589080 -1.264228 -1.185508 15 1 0 0.230033 -1.116722 1.495336 16 1 0 0.221871 1.117792 1.495890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468224 0.000000 3 C 2.490829 1.335539 0.000000 4 C 3.763909 3.495141 3.194904 0.000000 5 C 3.495262 3.763517 3.768714 1.327522 0.000000 6 C 1.335539 2.490829 3.010825 3.769110 3.195013 7 H 1.094378 2.162622 3.405200 4.494397 4.129502 8 H 2.162621 1.094377 2.112013 4.129033 4.493750 9 H 3.480639 2.127264 1.079988 3.640583 4.484973 10 H 4.488441 4.054473 3.397544 1.081340 2.125932 11 H 4.054470 4.487999 4.374885 2.125932 1.081340 12 H 2.127264 3.480639 4.090237 4.485620 3.641067 13 H 3.716137 3.179979 3.026212 1.082297 2.124336 14 H 3.179948 3.715622 4.090742 2.124337 1.082297 15 H 2.134031 2.799085 2.810094 3.499964 3.046661 16 H 2.799085 2.134031 1.081135 3.047033 3.499939 6 7 8 9 10 6 C 0.000000 7 H 2.112014 0.000000 8 H 3.405201 2.369713 0.000000 9 H 4.090237 4.289169 2.479389 0.000000 10 H 4.375361 5.339887 4.746466 3.656871 0.000000 11 H 3.397522 4.746795 5.339250 5.139674 2.523717 12 H 1.079988 2.479389 4.289170 5.169236 5.140364 13 H 4.091214 4.309872 3.550435 3.293395 1.805089 14 H 3.026129 3.550838 4.309108 4.884209 3.100107 15 H 1.081136 3.097332 3.858582 3.847951 3.860750 16 H 2.810094 3.858583 3.097332 1.804415 3.044172 11 12 13 14 15 11 H 0.000000 12 H 3.657253 0.000000 13 H 3.100107 4.884879 0.000000 14 H 1.805089 3.293729 2.517049 0.000000 15 H 3.043643 1.804417 4.018035 3.243125 0.000000 16 H 3.860569 3.847951 3.243666 4.017892 2.234529 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000452 2.2802403 1.6761413 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7773171145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000422 -0.000002 -0.000045 Rot= 1.000000 -0.000001 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721691032417E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.42D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368112 -0.000008920 0.000079672 2 6 0.000367756 0.000011562 0.000079250 3 6 0.000198911 -0.000012539 -0.000056243 4 6 -0.000541300 0.000124328 -0.000018320 5 6 -0.000540436 -0.000128548 -0.000018331 6 6 0.000198255 0.000014291 -0.000056605 7 1 0.000039773 0.000002535 0.000024932 8 1 0.000039735 -0.000002194 0.000024687 9 1 0.000017637 -0.000000966 -0.000002572 10 1 -0.000010372 -0.000084811 -0.000198957 11 1 -0.000011020 0.000084795 -0.000198965 12 1 0.000017618 0.000001125 -0.000002542 13 1 -0.000081074 -0.000084438 0.000195224 14 1 -0.000081718 0.000083735 0.000195211 15 1 0.000009032 -0.000002139 -0.000023351 16 1 0.000009089 0.000002184 -0.000023091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541300 RMS 0.000157494 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 = 0.169717225 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.36042 # 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 1.413875 -0.728812 -0.243444 2 6 0 1.408140 0.739405 -0.243334 3 6 0 0.792025 1.508184 0.658336 4 6 0 -2.111406 0.655992 -0.430405 5 6 0 -2.106331 -0.671503 -0.430532 6 6 0 0.803451 -1.502518 0.657882 7 1 0 1.977795 -1.177299 -1.067186 8 1 0 1.968245 1.192406 -1.067208 9 1 0 0.812306 2.587493 0.625487 10 1 0 -2.630789 1.252053 0.307538 11 1 0 -2.621142 -1.271658 0.307295 12 1 0 0.832168 -2.581630 0.624875 13 1 0 -1.588906 1.252733 -1.167084 14 1 0 -1.579282 -1.264091 -1.167323 15 1 0 0.229625 -1.116665 1.489010 16 1 0 0.221542 1.117739 1.489618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468229 0.000000 3 C 2.490795 1.335525 0.000000 4 C 3.792130 3.525501 3.215821 0.000000 5 C 3.525640 3.791729 3.786441 1.327504 0.000000 6 C 1.335525 2.490795 3.010724 3.786809 3.215907 7 H 1.094393 2.162636 3.405186 4.526368 4.164282 8 H 2.162636 1.094392 2.112039 4.163750 4.525669 9 H 3.480633 2.127274 1.079999 3.659740 4.500518 10 H 4.537259 4.108432 3.450264 1.081484 2.125998 11 H 4.108450 4.536814 4.415933 2.125998 1.081484 12 H 2.127274 3.480633 4.090148 4.501160 3.660225 13 H 3.714341 3.177909 3.011022 1.082498 2.124364 14 H 3.177903 3.713818 4.079417 2.124364 1.082499 15 H 2.134074 2.799091 2.810009 3.508119 3.056060 16 H 2.799091 2.134074 1.081170 3.056525 3.508184 6 7 8 9 10 6 C 0.000000 7 H 2.112040 0.000000 8 H 3.405187 2.369724 0.000000 9 H 4.090148 4.289191 2.479451 0.000000 10 H 4.416379 5.388011 4.800479 3.706669 0.000000 11 H 3.450224 4.800867 5.387332 5.175216 2.523730 12 H 1.079999 2.479451 4.289191 5.169161 5.175896 13 H 4.079863 4.316989 3.559065 3.280353 1.805556 14 H 3.010920 3.559544 4.316173 4.875300 3.100300 15 H 1.081171 3.097404 3.858608 3.847853 3.897265 16 H 2.810008 3.858609 3.097402 1.804411 3.090493 11 12 13 14 15 11 H 0.000000 12 H 3.707052 0.000000 13 H 3.100300 4.875967 0.000000 14 H 1.805556 3.280697 2.516842 0.000000 15 H 3.089878 1.804413 3.996992 3.217140 0.000000 16 H 3.897173 3.847853 3.217766 3.996926 2.234419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082648 2.2479477 1.6572715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5849242144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000422 -0.000002 -0.000041 Rot= 1.000000 -0.000001 0.000277 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720828461084E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337836 -0.000013996 0.000079480 2 6 0.000337335 0.000016309 0.000078903 3 6 0.000161177 -0.000017844 -0.000077119 4 6 -0.000475486 0.000170227 0.000003219 5 6 -0.000474270 -0.000173932 0.000003197 6 6 0.000160481 0.000019378 -0.000077559 7 1 0.000035917 0.000003434 0.000028874 8 1 0.000035906 -0.000003089 0.000028512 9 1 0.000014053 -0.000001288 -0.000004070 10 1 0.000036819 -0.000115938 -0.000255257 11 1 0.000035936 0.000116300 -0.000255263 12 1 0.000014039 0.000001426 -0.000004024 13 1 -0.000116646 -0.000115303 0.000254535 14 1 -0.000117521 0.000114311 0.000254521 15 1 0.000007203 -0.000002924 -0.000029162 16 1 0.000007220 0.000002928 -0.000028786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475486 RMS 0.000155814 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 = 0.248452844 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.62154 # 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 1.426300 -0.728768 -0.241039 2 6 0 1.420544 0.739455 -0.240948 3 6 0 0.797143 1.508168 0.655739 4 6 0 -2.128058 0.655919 -0.430057 5 6 0 -2.122986 -0.671559 -0.430185 6 6 0 0.808544 -1.502459 0.655273 7 1 0 1.997234 -1.177228 -1.059971 8 1 0 1.987590 1.192479 -1.060067 9 1 0 0.817998 2.587492 0.623373 10 1 0 -2.677853 1.251890 0.285814 11 1 0 -2.668212 -1.271852 0.285570 12 1 0 0.837867 -2.581582 0.622776 13 1 0 -1.575260 1.252652 -1.144623 14 1 0 -1.565644 -1.263914 -1.144864 15 1 0 0.227598 -1.116637 1.481505 16 1 0 0.219614 1.117702 1.482184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468234 0.000000 3 C 2.490770 1.335514 0.000000 4 C 3.819234 3.554618 3.234514 0.000000 5 C 3.554783 3.818818 3.802315 1.327488 0.000000 6 C 1.335514 2.490770 3.010649 3.802652 3.234575 7 H 1.094409 2.162647 3.405177 4.557988 4.198636 8 H 2.162647 1.094408 2.112064 4.198020 4.557217 9 H 3.480635 2.127288 1.080010 3.676946 4.514508 10 H 4.587445 4.163763 3.504014 1.081632 2.126074 11 H 4.163807 4.586992 4.458051 2.126074 1.081632 12 H 2.127288 3.480635 4.090086 4.515151 3.677440 13 H 3.708349 3.170937 2.989129 1.082718 2.124385 14 H 3.170963 3.707811 4.063172 2.124386 1.082719 15 H 2.134125 2.799114 2.809959 3.513565 3.062335 16 H 2.799114 2.134124 1.081209 3.062919 3.513742 6 7 8 9 10 6 C 0.000000 7 H 2.112065 0.000000 8 H 3.405178 2.369727 0.000000 9 H 4.090087 4.289214 2.479511 0.000000 10 H 4.458464 5.437663 4.856056 3.757493 0.000000 11 H 3.503953 4.856523 5.436925 5.211747 2.523761 12 H 1.080010 2.479512 4.289215 5.169112 5.212422 13 H 4.063592 4.321365 3.564362 3.261180 1.806062 14 H 2.989006 3.564943 4.320478 4.862277 3.100503 15 H 1.081211 3.097480 3.858650 3.847796 3.934620 16 H 2.809958 3.858651 3.097478 1.804412 3.137614 11 12 13 14 15 11 H 0.000000 12 H 3.757884 0.000000 13 H 3.100502 4.862945 0.000000 14 H 1.806062 3.261544 2.516584 0.000000 15 H 3.136888 1.804414 3.969933 3.183586 0.000000 16 H 3.934640 3.847794 3.184320 3.969964 2.234353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178934 2.2184176 1.6395977 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4136767241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000416 -0.000002 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720013740100E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312825 -0.000018599 0.000079839 2 6 0.000312177 0.000020606 0.000079078 3 6 0.000133737 -0.000022698 -0.000093548 4 6 -0.000424738 0.000217745 0.000019890 5 6 -0.000423170 -0.000221049 0.000019850 6 6 0.000132991 0.000024109 -0.000094087 7 1 0.000032301 0.000004234 0.000032309 8 1 0.000032323 -0.000003876 0.000031809 9 1 0.000011387 -0.000001570 -0.000005209 10 1 0.000090448 -0.000148215 -0.000310289 11 1 0.000089323 0.000149005 -0.000310298 12 1 0.000011379 0.000001696 -0.000005142 13 1 -0.000161334 -0.000147288 0.000311550 14 1 -0.000162445 0.000145934 0.000311529 15 1 0.000006412 -0.000003584 -0.000033896 16 1 0.000006385 0.000003549 -0.000033385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424738 RMS 0.000162584 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 = 0.333308817 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 8.88271 # 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 1.438488 -0.728724 -0.238656 2 6 0 1.432702 0.739504 -0.238589 3 6 0 0.801487 1.508161 0.652648 4 6 0 -2.143712 0.655851 -0.429189 5 6 0 -2.138644 -0.671613 -0.429319 6 6 0 0.812860 -1.502416 0.652165 7 1 0 2.016889 -1.177153 -1.052368 8 1 0 2.007124 1.192550 -1.052561 9 1 0 0.822890 2.587500 0.620745 10 1 0 -2.725630 1.251733 0.261106 11 1 0 -2.715996 -1.272056 0.260857 12 1 0 0.842775 -2.581550 0.620168 13 1 0 -1.558908 1.252558 -1.118169 14 1 0 -1.549300 -1.263703 -1.118414 15 1 0 0.224385 -1.116635 1.473127 16 1 0 0.216524 1.117683 1.473897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468240 0.000000 3 C 2.490753 1.335504 0.000000 4 C 3.845192 3.582466 3.251308 0.000000 5 C 3.582664 3.844755 3.816600 1.327473 0.000000 6 C 1.335504 2.490753 3.010598 3.816904 3.251340 7 H 1.094424 2.162657 3.405172 4.588993 4.232282 8 H 2.162657 1.094423 2.112086 4.231557 4.588128 9 H 3.480643 2.127303 1.080023 3.692474 4.527156 10 H 4.638087 4.219455 3.558036 1.081763 2.126146 11 H 4.219533 4.637620 4.500644 2.126147 1.081763 12 H 2.127303 3.480643 4.090048 4.527805 3.692985 13 H 3.699108 3.160160 2.961856 1.082935 2.124392 14 H 3.160230 3.698549 4.043030 2.124392 1.082935 15 H 2.134179 2.799152 2.809944 3.516873 3.066146 16 H 2.799152 2.134178 1.081251 3.066878 3.517190 6 7 8 9 10 6 C 0.000000 7 H 2.112088 0.000000 8 H 3.405172 2.369723 0.000000 9 H 4.090049 4.289238 2.479567 0.000000 10 H 4.501019 5.487822 4.912045 3.808624 0.000000 11 H 3.557951 4.912614 5.487005 5.248754 2.523807 12 H 1.080023 2.479567 4.289238 5.169089 5.249428 13 H 4.043420 4.323673 3.567140 3.237106 1.806555 14 H 2.961711 3.567850 4.322692 4.846001 3.100685 15 H 1.081253 3.097557 3.858703 3.847776 3.972500 16 H 2.809942 3.858705 3.097554 1.804415 3.185139 11 12 13 14 15 11 H 0.000000 12 H 3.809033 0.000000 13 H 3.100685 4.846677 0.000000 14 H 1.806555 3.237501 2.516279 0.000000 15 H 3.184274 1.804417 3.938023 3.143831 0.000000 16 H 3.972656 3.847774 3.144703 3.938174 2.234331 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0287124 2.1913362 1.6230242 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2616518635 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000406 -0.000002 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719229221357E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.30D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000292256 -0.000022049 0.000079935 2 6 0.000291454 0.000023768 0.000078956 3 6 0.000115030 -0.000026256 -0.000104715 4 6 -0.000386786 0.000259835 0.000031731 5 6 -0.000384930 -0.000262837 0.000031665 6 6 0.000114229 0.000027625 -0.000105369 7 1 0.000029142 0.000004810 0.000034675 8 1 0.000029199 -0.000004428 0.000034012 9 1 0.000009520 -0.000001755 -0.000006000 10 1 0.000145104 -0.000176889 -0.000354423 11 1 0.000143769 0.000178123 -0.000354443 12 1 0.000009519 0.000001878 -0.000005909 13 1 -0.000209308 -0.000175585 0.000356609 14 1 -0.000210623 0.000173835 0.000356569 15 1 0.000006250 -0.000004026 -0.000036981 16 1 0.000006173 0.000003951 -0.000036311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386786 RMS 0.000173018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000716 at pt 19 Maximum DWI gradient std dev = 0.420307620 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 1.438121 -0.728726 -0.238781 2 6 0 1.432336 0.739503 -0.238714 3 6 0 0.801437 1.508158 0.652701 4 6 0 -2.143321 0.655853 -0.429125 5 6 0 -2.138253 -0.671612 -0.429255 6 6 0 0.812810 -1.502414 0.652218 7 1 0 2.016214 -1.177158 -1.052661 8 1 0 2.006453 1.192550 -1.052852 9 1 0 0.822813 2.587499 0.620786 10 1 0 -2.726203 1.251722 0.259157 11 1 0 -2.716569 -1.272049 0.258909 12 1 0 0.842696 -2.581549 0.620209 13 1 0 -1.557556 1.252542 -1.116106 14 1 0 -1.547949 -1.263677 -1.116351 15 1 0 0.224670 -1.116631 1.473369 16 1 0 0.216805 1.117681 1.474137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468241 0.000000 3 C 2.490735 1.335472 0.000000 4 C 3.844479 3.581701 3.250903 0.000000 5 C 3.581898 3.844043 3.816255 1.327475 0.000000 6 C 1.335472 2.490736 3.010594 3.816560 3.250937 7 H 1.094387 2.162641 3.405124 4.588078 4.231289 8 H 2.162641 1.094387 2.112009 4.230568 4.587217 9 H 3.480634 2.127286 1.080024 3.692089 4.526842 10 H 4.638072 4.219442 3.558775 1.080992 2.125749 11 H 4.219519 4.637606 4.501221 2.125749 1.080992 12 H 2.127286 3.480634 4.090045 4.527491 3.692600 13 H 3.697189 3.157924 2.959538 1.082174 2.123992 14 H 3.157992 3.696631 4.041315 2.123992 1.082174 15 H 2.134102 2.799093 2.809925 3.516898 3.066175 16 H 2.799093 2.134102 1.081214 3.066903 3.517211 6 7 8 9 10 6 C 0.000000 7 H 2.112009 0.000000 8 H 3.405125 2.369728 0.000000 9 H 4.090046 4.289205 2.479507 0.000000 10 H 4.501597 5.487334 4.911507 3.809276 0.000000 11 H 3.558691 4.912072 5.486520 5.249218 2.523789 12 H 1.080024 2.479506 4.289206 5.169086 5.249892 13 H 4.041706 4.321955 3.565075 3.234975 1.804739 14 H 2.959394 3.565781 4.320978 4.844555 3.099603 15 H 1.081215 3.097438 3.858609 3.847759 3.973797 16 H 2.809924 3.858610 3.097438 1.804388 3.186761 11 12 13 14 15 11 H 0.000000 12 H 3.809685 0.000000 13 H 3.099602 4.845230 0.000000 14 H 1.804739 3.235369 2.516237 0.000000 15 H 3.185900 1.804390 3.936330 3.141728 0.000000 16 H 3.973950 3.847758 3.142595 3.936478 2.234327 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0289184 2.1921132 1.6234198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2729625965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719214366248E-01 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 0.000306883 0.000001032 0.000059902 2 6 0.000306051 0.000001284 0.000059192 3 6 0.000104281 -0.000000094 -0.000083501 4 6 -0.000388992 -0.000001195 0.000027752 5 6 -0.000389098 -0.000001836 0.000027675 6 6 0.000103531 0.000000971 -0.000083950 7 1 0.000041884 0.000000175 0.000016495 8 1 0.000041594 0.000000134 0.000016257 9 1 0.000009876 0.000000028 -0.000006060 10 1 -0.000103227 -0.000000749 -0.000059056 11 1 -0.000103247 -0.000000030 -0.000059068 12 1 0.000009919 0.000000054 -0.000006009 13 1 0.000037612 -0.000000636 0.000063653 14 1 0.000037587 0.000000905 0.000063640 15 1 -0.000007472 -0.000000041 -0.000018570 16 1 -0.000007182 0.000000000 -0.000018351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389098 RMS 0.000109840 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 = 0.0007624904 Magnitude of analytic gradient = 0.0007609913 Magnitude of difference = 0.0000048513 Angle between gradients (degrees)= 0.3470 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 63 Maximum DWI gradient std dev = 0.693157459 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.14392 # 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 1.450423 -0.728683 -0.236306 2 6 0 1.444599 0.739552 -0.236271 3 6 0 0.805333 1.508162 0.649236 4 6 0 -2.158625 0.655785 -0.427960 5 6 0 -2.153561 -0.671664 -0.428094 6 6 0 0.816674 -1.502385 0.648734 7 1 0 2.036481 -1.177078 -1.044560 8 1 0 2.026560 1.192618 -1.044879 9 1 0 0.827246 2.587519 0.617764 10 1 0 -2.773140 1.251583 0.233685 11 1 0 -2.763515 -1.272266 0.233428 12 1 0 0.847155 -2.581532 0.617216 13 1 0 -1.541351 1.252453 -1.088325 14 1 0 -1.531755 -1.263472 -1.088580 15 1 0 0.220530 -1.116657 1.464226 16 1 0 0.212821 1.117684 1.465111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468246 0.000000 3 C 2.490743 1.335494 0.000000 4 C 3.870233 3.609291 3.266794 0.000000 5 C 3.609534 3.869766 3.829796 1.327459 0.000000 6 C 1.335495 2.490744 3.010569 3.830061 3.266796 7 H 1.094439 2.162666 3.405170 4.619360 4.265199 8 H 2.162665 1.094438 2.112105 4.264334 4.618375 9 H 3.480657 2.127318 1.080037 3.706826 4.538866 10 H 4.688371 4.274618 3.611646 1.081840 2.126195 11 H 4.274740 4.687884 4.543166 2.126196 1.081840 12 H 2.127318 3.480657 4.090034 4.539529 3.707367 13 H 3.688028 3.147216 2.931115 1.083107 2.124366 14 H 3.147341 3.687441 4.020441 2.124367 1.083108 15 H 2.134237 2.799205 2.809961 3.518849 3.068420 16 H 2.799204 2.134235 1.081293 3.069336 3.519340 6 7 8 9 10 6 C 0.000000 7 H 2.112107 0.000000 8 H 3.405171 2.369716 0.000000 9 H 4.090035 4.289260 2.479613 0.000000 10 H 4.543497 5.537576 4.967426 3.859407 0.000000 11 H 3.611535 4.968126 5.536654 5.285756 2.523867 12 H 1.080037 2.479614 4.289261 5.169089 5.286436 13 H 4.020795 4.324976 3.568677 3.209890 1.806935 14 H 2.930948 3.569553 4.323875 4.827694 3.100794 15 H 1.081296 3.097634 3.858770 3.847795 4.010593 16 H 2.809959 3.858771 3.097630 1.804419 3.232693 11 12 13 14 15 11 H 0.000000 12 H 3.859846 0.000000 13 H 3.100794 4.828382 0.000000 14 H 1.806935 3.210332 2.515944 0.000000 15 H 3.231656 1.804423 3.902874 3.099818 0.000000 16 H 4.010920 3.847792 3.100858 3.903177 2.234355 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0404123 2.1660986 1.6072979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1244708378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000408 -0.000002 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718466054778E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.27D-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 0.000274723 -0.000024352 0.000079484 2 6 0.000273751 0.000025779 0.000078237 3 6 0.000103957 -0.000028468 -0.000110228 4 6 -0.000359339 0.000284012 0.000038574 5 6 -0.000357364 -0.000286793 0.000038470 6 6 0.000103102 0.000029876 -0.000111018 7 1 0.000026310 0.000005160 0.000035880 8 1 0.000026411 -0.000004740 0.000035020 9 1 0.000008350 -0.000001854 -0.000006437 10 1 0.000187297 -0.000193402 -0.000372699 11 1 0.000185855 0.000194997 -0.000372749 12 1 0.000008357 0.000001981 -0.000006316 13 1 -0.000246568 -0.000191583 0.000374861 14 1 -0.000247980 0.000189506 0.000374780 15 1 0.000006636 -0.000004258 -0.000038360 16 1 0.000006500 0.000004139 -0.000037500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374861 RMS 0.000179142 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 = 0.000000885 at pt 24 Maximum DWI gradient std dev = 0.462313589 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 1.449981 -0.728685 -0.236465 2 6 0 1.444159 0.739551 -0.236429 3 6 0 0.805288 1.508160 0.649312 4 6 0 -2.158170 0.655788 -0.427888 5 6 0 -2.153107 -0.671663 -0.428022 6 6 0 0.816631 -1.502383 0.648810 7 1 0 2.035656 -1.177083 -1.044941 8 1 0 2.025742 1.192618 -1.045256 9 1 0 0.827172 2.587517 0.617825 10 1 0 -2.773632 1.251570 0.231509 11 1 0 -2.764008 -1.272256 0.231253 12 1 0 0.847080 -2.581531 0.617277 13 1 0 -1.539958 1.252435 -1.086028 14 1 0 -1.530362 -1.263445 -1.086283 15 1 0 0.220898 -1.116654 1.464548 16 1 0 0.213183 1.117683 1.465430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468248 0.000000 3 C 2.490724 1.335460 0.000000 4 C 3.869388 3.608386 3.266341 0.000000 5 C 3.608627 3.868922 3.829410 1.327460 0.000000 6 C 1.335460 2.490724 3.010564 3.829676 3.266344 7 H 1.094399 2.162648 3.405118 4.618263 4.264010 8 H 2.162648 1.094399 2.112021 4.263151 4.617283 9 H 3.480647 2.127299 1.080038 3.706395 4.538515 10 H 4.688211 4.274447 3.612350 1.080997 2.125760 11 H 4.274568 4.687725 4.543716 2.125760 1.080997 12 H 2.127299 3.480647 4.090030 4.539177 3.706935 13 H 3.685964 3.144809 2.928648 1.082277 2.123929 14 H 3.144933 3.685380 4.018625 2.123930 1.082277 15 H 2.134154 2.799141 2.809941 3.518924 3.068507 16 H 2.799141 2.134154 1.081254 3.069416 3.519410 6 7 8 9 10 6 C 0.000000 7 H 2.112022 0.000000 8 H 3.405119 2.369722 0.000000 9 H 4.090031 4.289224 2.479547 0.000000 10 H 4.544049 5.536871 4.966649 3.860024 0.000000 11 H 3.612241 4.967344 5.535953 5.286195 2.523844 12 H 1.080038 2.479547 4.289226 5.169086 5.286874 13 H 4.018979 4.323108 3.566435 3.207627 1.804954 14 H 2.928483 3.567304 4.322014 4.826164 3.099612 15 H 1.081256 3.097505 3.858668 3.847778 4.011992 16 H 2.809940 3.858669 3.097504 1.804392 3.234432 11 12 13 14 15 11 H 0.000000 12 H 3.860462 0.000000 13 H 3.099611 4.826851 0.000000 14 H 1.804954 3.208068 2.515898 0.000000 15 H 3.233402 1.804394 3.901107 3.097612 0.000000 16 H 4.012314 3.847775 3.098645 3.901405 2.234350 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405943 2.1669801 1.6077575 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1370630799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718448555524E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000291225 0.000000926 0.000057539 2 6 0.000290183 0.000001263 0.000056646 3 6 0.000091810 0.000000096 -0.000086622 4 6 -0.000361800 -0.000000891 0.000033347 5 6 -0.000361943 -0.000001925 0.000033203 6 6 0.000090981 0.000000684 -0.000087145 7 1 0.000040216 0.000000177 0.000016303 8 1 0.000039860 0.000000119 0.000016007 9 1 0.000008701 0.000000045 -0.000006431 10 1 -0.000098746 -0.000000874 -0.000063316 11 1 -0.000098773 0.000000129 -0.000063338 12 1 0.000008763 0.000000028 -0.000006363 13 1 0.000037667 -0.000000792 0.000068719 14 1 0.000037634 0.000001061 0.000068694 15 1 -0.000008062 -0.000000097 -0.000018756 16 1 -0.000007717 0.000000052 -0.000018487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361943 RMS 0.000103687 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 = 0.0007205790 Magnitude of analytic gradient = 0.0007183680 Magnitude of difference = 0.0000063917 Angle between gradients (degrees)= 0.4776 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000999 at pt 90 Maximum DWI gradient std dev = 0.765934199 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 9.40515 # 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 1.462143 -0.728643 -0.233974 2 6 0 1.456271 0.739600 -0.233981 3 6 0 0.808958 1.508173 0.645678 4 6 0 -2.173107 0.655722 -0.426556 5 6 0 -2.168051 -0.671713 -0.426698 6 6 0 0.820262 -1.502364 0.645153 7 1 0 2.055830 -1.177002 -1.036682 8 1 0 2.045713 1.192684 -1.037161 9 1 0 0.831333 2.587546 0.614593 10 1 0 -2.819754 1.251438 0.203900 11 1 0 -2.810143 -1.272473 0.203629 12 1 0 0.851278 -2.581525 0.614084 13 1 0 -1.523850 1.252339 -1.055827 14 1 0 -1.514270 -1.263233 -1.056098 15 1 0 0.216527 -1.116703 1.455127 16 1 0 0.209006 1.117707 1.456157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468254 0.000000 3 C 2.490739 1.335485 0.000000 4 C 3.894688 3.635452 3.281626 0.000000 5 C 3.635752 3.894183 3.842457 1.327445 0.000000 6 C 1.335485 2.490740 3.010558 3.842675 3.281594 7 H 1.094453 2.162675 3.405171 4.649197 4.297507 8 H 2.162674 1.094452 2.112118 4.296464 4.648058 9 H 3.480675 2.127330 1.080053 3.720564 4.550095 10 H 4.737837 4.328754 3.664509 1.081899 2.126236 11 H 4.328935 4.737323 4.585334 2.126237 1.081899 12 H 2.127330 3.480675 4.090038 4.550780 3.721149 13 H 3.676396 3.133601 2.898717 1.083268 2.124330 14 H 3.133801 3.675776 3.996763 2.124330 1.083268 15 H 2.134295 2.799270 2.810010 3.520308 3.070096 16 H 2.799269 2.134292 1.081333 3.071237 3.521018 6 7 8 9 10 6 C 0.000000 7 H 2.112121 0.000000 8 H 3.405171 2.369708 0.000000 9 H 4.090040 4.289280 2.479647 0.000000 10 H 4.585613 5.586383 5.021598 3.909513 0.000000 11 H 3.664373 5.022467 5.585328 5.322498 2.523929 12 H 1.080053 2.479648 4.289281 5.169110 5.323188 13 H 3.997072 4.326219 3.570110 3.181190 1.807286 14 H 2.898530 3.571194 4.324970 4.808489 3.100880 15 H 1.081337 3.097706 3.858845 3.847850 4.048785 16 H 2.810007 3.858846 3.097701 1.804425 3.280155 11 12 13 14 15 11 H 0.000000 12 H 3.909999 0.000000 13 H 3.100880 4.809194 0.000000 14 H 1.807286 3.181700 2.515590 0.000000 15 H 3.278908 1.804429 3.866026 3.053421 0.000000 16 H 4.049327 3.847846 3.054665 3.866521 2.234423 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526604 2.1420380 1.5921235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9965992068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000403 -0.000002 -0.000040 Rot= 1.000000 -0.000001 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717726451042E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259419 -0.000024874 0.000077670 2 6 0.000258263 0.000026020 0.000076117 3 6 0.000099198 -0.000028643 -0.000109246 4 6 -0.000340430 0.000301897 0.000040382 5 6 -0.000338434 -0.000304523 0.000040221 6 6 0.000098292 0.000030145 -0.000110183 7 1 0.000024006 0.000005176 0.000035436 8 1 0.000024146 -0.000004709 0.000034361 9 1 0.000007789 -0.000001813 -0.000006492 10 1 0.000227534 -0.000205809 -0.000379705 11 1 0.000226034 0.000207778 -0.000379807 12 1 0.000007807 0.000001948 -0.000006336 13 1 -0.000283190 -0.000203325 0.000380889 14 1 -0.000284646 0.000200895 0.000380740 15 1 0.000007202 -0.000004197 -0.000037555 16 1 0.000007011 0.000004035 -0.000036494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380889 RMS 0.000184080 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 = 0.511880875 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 1.461641 -0.728645 -0.234161 2 6 0 1.455772 0.739599 -0.234166 3 6 0 0.808916 1.508170 0.645777 4 6 0 -2.172599 0.655725 -0.426480 5 6 0 -2.167543 -0.671712 -0.426622 6 6 0 0.820222 -1.502362 0.645252 7 1 0 2.054886 -1.177008 -1.037138 8 1 0 2.044778 1.192683 -1.037612 9 1 0 0.831259 2.587545 0.614674 10 1 0 -2.820168 1.251424 0.201503 11 1 0 -2.810557 -1.272461 0.201231 12 1 0 0.851202 -2.581524 0.614163 13 1 0 -1.522436 1.252321 -1.053312 14 1 0 -1.512856 -1.263206 -1.053584 15 1 0 0.216960 -1.116700 1.455525 16 1 0 0.209430 1.117707 1.456551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468256 0.000000 3 C 2.490720 1.335449 0.000000 4 C 3.893735 3.634432 3.281133 0.000000 5 C 3.634730 3.893231 3.842035 1.327446 0.000000 6 C 1.335449 2.490721 3.010554 3.842256 3.281103 7 H 1.094413 2.162657 3.405118 4.647950 4.296157 8 H 2.162657 1.094413 2.112034 4.295123 4.646820 9 H 3.480664 2.127311 1.080054 3.720094 4.549711 10 H 4.737548 4.328444 3.665180 1.081002 2.125773 11 H 4.328623 4.737036 4.585860 2.125773 1.081002 12 H 2.127310 3.480664 4.090035 4.550395 3.720678 13 H 3.674228 3.131070 2.896129 1.082386 2.123867 14 H 3.131269 3.673612 3.994869 2.123867 1.082387 15 H 2.134211 2.799207 2.809991 3.520430 3.070236 16 H 2.799207 2.134211 1.081295 3.071367 3.521131 6 7 8 9 10 6 C 0.000000 7 H 2.112034 0.000000 8 H 3.405120 2.369713 0.000000 9 H 4.090037 4.289243 2.479580 0.000000 10 H 4.586141 5.585487 5.020613 3.910096 0.000000 11 H 3.665046 5.021474 5.584438 5.322914 2.523904 12 H 1.080054 2.479579 4.289245 5.169108 5.323602 13 H 3.995178 4.324249 3.567747 3.178817 1.805179 14 H 2.895944 3.568821 4.323009 4.806896 3.099624 15 H 1.081297 3.097576 3.858744 3.847835 4.050275 16 H 2.809989 3.858745 3.097575 1.804398 3.281994 11 12 13 14 15 11 H 0.000000 12 H 3.910580 0.000000 13 H 3.099623 4.807598 0.000000 14 H 1.805179 3.179326 2.515545 0.000000 15 H 3.280757 1.804401 3.864198 3.051123 0.000000 16 H 4.050808 3.847831 3.052358 3.864685 2.234421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0528143 2.1429991 1.5926333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0101612870 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717706886970E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000276635 0.000000823 0.000055404 2 6 0.000275345 0.000001245 0.000054291 3 6 0.000086882 0.000000274 -0.000084708 4 6 -0.000343071 -0.000000584 0.000033773 5 6 -0.000343279 -0.000002085 0.000033523 6 6 0.000085957 0.000000471 -0.000085309 7 1 0.000038145 0.000000176 0.000015760 8 1 0.000037712 0.000000104 0.000015395 9 1 0.000008137 0.000000061 -0.000006407 10 1 -0.000092306 -0.000001026 -0.000065752 11 1 -0.000092345 0.000000331 -0.000065793 12 1 0.000008221 0.000000008 -0.000006318 13 1 0.000034334 -0.000000956 0.000071077 14 1 0.000034288 0.000001200 0.000071033 15 1 -0.000007532 -0.000000146 -0.000018148 16 1 -0.000007123 0.000000105 -0.000017821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343279 RMS 0.000098747 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 = 0.0006870382 Magnitude of analytic gradient = 0.0006841394 Magnitude of difference = 0.0000079486 Angle between gradients (degrees)= 0.6185 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001143 at pt 92 Maximum DWI gradient std dev = 0.822185930 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.66637 # 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 1.473761 -0.728604 -0.231636 2 6 0 1.467827 0.739648 -0.231696 3 6 0 0.812676 1.508191 0.642152 4 6 0 -2.187574 0.655659 -0.425173 5 6 0 -2.182529 -0.671762 -0.425329 6 6 0 0.823937 -1.502351 0.641598 7 1 0 2.074864 -1.176928 -1.028843 8 1 0 2.064497 1.192748 -1.029529 9 1 0 0.835452 2.587583 0.611396 10 1 0 -2.864881 1.251297 0.172324 11 1 0 -2.855291 -1.272673 0.172026 12 1 0 0.855447 -2.581526 0.610939 13 1 0 -1.507829 1.252223 -1.021645 14 1 0 -1.498274 -1.263002 -1.021945 15 1 0 0.212874 -1.116768 1.446147 16 1 0 0.205586 1.117754 1.447362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468264 0.000000 3 C 2.490741 1.335474 0.000000 4 C 3.919057 3.661480 3.296588 0.000000 5 C 3.661858 3.918503 3.855251 1.327431 0.000000 6 C 1.335475 2.490742 3.010563 3.855412 3.296521 7 H 1.094467 2.162684 3.405174 4.678799 4.329528 8 H 2.162683 1.094465 2.112126 4.328258 4.677466 9 H 3.480695 2.127338 1.080070 3.734367 4.561397 10 H 4.786127 4.381481 3.716337 1.081912 2.126253 11 H 4.381740 4.785579 4.626900 2.126254 1.081912 12 H 2.127337 3.480695 4.090060 4.562112 3.735016 13 H 3.665742 3.121102 2.866790 1.083384 2.124272 14 H 3.121404 3.665086 3.973565 2.124272 1.083384 15 H 2.134353 2.799347 2.810086 3.522142 3.072199 16 H 2.799346 2.134350 1.081370 3.073619 3.523128 6 7 8 9 10 6 C 0.000000 7 H 2.112129 0.000000 8 H 3.405175 2.369700 0.000000 9 H 4.090061 4.289297 2.479667 0.000000 10 H 4.627113 5.633841 5.074116 3.958651 0.000000 11 H 3.716177 5.075202 5.632615 5.358751 2.523988 12 H 1.080070 2.479668 4.289298 5.169147 5.359455 13 H 3.973813 4.328569 3.572830 3.152932 1.807527 14 H 2.866588 3.574181 4.327136 4.789685 3.100902 15 H 1.081374 3.097773 3.858931 3.847939 4.086923 16 H 2.810082 3.858931 3.097767 1.804430 3.327360 11 12 13 14 15 11 H 0.000000 12 H 3.959207 0.000000 13 H 3.100903 4.790410 0.000000 14 H 1.807527 3.153540 2.515243 0.000000 15 H 3.325858 1.804435 3.829221 3.006807 0.000000 16 H 4.087737 3.847933 3.008300 3.829963 2.234534 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650868 2.1183609 1.5771291 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8714546860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717016607755E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244766 -0.000024092 0.000074575 2 6 0.000243399 0.000024937 0.000072658 3 6 0.000099582 -0.000027336 -0.000102230 4 6 -0.000327425 0.000304331 0.000037271 5 6 -0.000325593 -0.000306851 0.000037028 6 6 0.000098623 0.000028996 -0.000103333 7 1 0.000021907 0.000004947 0.000033653 8 1 0.000022089 -0.000004424 0.000032328 9 1 0.000007711 -0.000001692 -0.000006175 10 1 0.000253647 -0.000207736 -0.000366260 11 1 0.000252199 0.000210008 -0.000366447 12 1 0.000007742 0.000001839 -0.000005978 13 1 -0.000306528 -0.000204568 0.000365958 14 1 -0.000307915 0.000201849 0.000365709 15 1 0.000008023 -0.000003926 -0.000035024 16 1 0.000007773 0.000003718 -0.000033733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366447 RMS 0.000182852 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 = 0.553094695 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 1.473221 -0.728607 -0.231845 2 6 0 1.467290 0.739647 -0.231903 3 6 0 0.812632 1.508190 0.642262 4 6 0 -2.187029 0.655661 -0.425088 5 6 0 -2.181984 -0.671761 -0.425243 6 6 0 0.823895 -1.502350 0.641710 7 1 0 2.073848 -1.176934 -1.029355 8 1 0 2.063494 1.192747 -1.030034 9 1 0 0.835375 2.587583 0.611484 10 1 0 -2.865242 1.251283 0.169755 11 1 0 -2.855651 -1.272660 0.169457 12 1 0 0.855367 -2.581526 0.611025 13 1 0 -1.506401 1.252207 -1.018952 14 1 0 -1.496846 -1.262978 -1.019253 15 1 0 0.213343 -1.116767 1.446595 16 1 0 0.206042 1.117756 1.447803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468265 0.000000 3 C 2.490723 1.335440 0.000000 4 C 3.918031 3.660385 3.296059 0.000000 5 C 3.660759 3.917480 3.854799 1.327432 0.000000 6 C 1.335440 2.490724 3.010560 3.854962 3.295994 7 H 1.094428 2.162666 3.405123 4.677459 4.328078 8 H 2.162667 1.094428 2.112045 4.326820 4.676136 9 H 3.480684 2.127319 1.080071 3.733862 4.560985 10 H 4.785761 4.381088 3.716990 1.081007 2.125785 11 H 4.381344 4.785216 4.627415 2.125785 1.081007 12 H 2.127318 3.480685 4.090058 4.561698 3.734509 13 H 3.663510 3.118493 2.864101 1.082496 2.123807 14 H 3.118791 3.662857 3.971610 2.123808 1.082497 15 H 2.134273 2.799288 2.810070 3.522284 3.072361 16 H 2.799288 2.134273 1.081334 3.073766 3.523257 6 7 8 9 10 6 C 0.000000 7 H 2.112045 0.000000 8 H 3.405126 2.369704 0.000000 9 H 4.090060 4.289261 2.479602 0.000000 10 H 4.627631 5.632825 5.073003 3.959216 0.000000 11 H 3.716833 5.074079 5.631608 5.359155 2.523961 12 H 1.080071 2.479601 4.289264 5.169148 5.359858 13 H 3.971859 4.326548 3.570408 3.150471 1.805402 14 H 2.863902 3.571745 4.325127 4.788045 3.099638 15 H 1.081336 3.097649 3.858835 3.847927 4.088479 16 H 2.810068 3.858836 3.097648 1.804406 3.329267 11 12 13 14 15 11 H 0.000000 12 H 3.959769 0.000000 13 H 3.099637 4.788767 0.000000 14 H 1.805403 3.151076 2.515203 0.000000 15 H 3.327778 1.804409 3.827334 3.004418 0.000000 16 H 4.089281 3.847922 3.005897 3.828065 2.234535 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0652174 2.1193695 1.5776704 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8854861854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716996888652E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000261801 0.000000733 0.000053102 2 6 0.000260220 0.000001213 0.000051721 3 6 0.000088016 0.000000420 -0.000077887 4 6 -0.000330109 -0.000000284 0.000029516 5 6 -0.000330410 -0.000002286 0.000029103 6 6 0.000086969 0.000000340 -0.000078573 7 1 0.000035584 0.000000167 0.000014812 8 1 0.000035060 0.000000091 0.000014364 9 1 0.000008060 0.000000073 -0.000005995 10 1 -0.000084033 -0.000001181 -0.000065619 11 1 -0.000084088 0.000000549 -0.000065685 12 1 0.000008170 -0.000000004 -0.000005879 13 1 0.000028209 -0.000001101 0.000070096 14 1 0.000028146 0.000001298 0.000070024 15 1 -0.000006040 -0.000000178 -0.000016748 16 1 -0.000005554 0.000000149 -0.000016352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330410 RMS 0.000094325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006568341 Magnitude of analytic gradient = 0.0006535056 Magnitude of difference = 0.0000090759 Angle between gradients (degrees)= 0.7384 Pt 60 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.856101556 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 9.92753 # 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 1.485368 -0.728566 -0.229281 2 6 0 1.479352 0.739696 -0.229412 3 6 0 0.816780 1.508216 0.638826 4 6 0 -2.202397 0.655594 -0.423984 5 6 0 -2.197369 -0.671813 -0.424163 6 6 0 0.827989 -1.502341 0.638238 7 1 0 2.093496 -1.176858 -1.021177 8 1 0 2.082808 1.192812 -1.022132 9 1 0 0.839885 2.587627 0.608329 10 1 0 -2.908176 1.251157 0.139628 11 1 0 -2.898618 -1.272860 0.139285 12 1 0 0.859948 -2.581531 0.607943 13 1 0 -1.494376 1.252111 -0.986790 14 1 0 -1.484857 -1.262796 -0.987138 15 1 0 0.210038 -1.116847 1.437595 16 1 0 0.203046 1.117822 1.439046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468275 0.000000 3 C 2.490746 1.335463 0.000000 4 C 3.943782 3.687846 3.312395 0.000000 5 C 3.688327 3.943167 3.868795 1.327417 0.000000 6 C 1.335464 2.490747 3.010578 3.868881 3.312291 7 H 1.094479 2.162694 3.405178 4.708420 4.361539 8 H 2.162693 1.094476 2.112129 4.359973 4.706837 9 H 3.480715 2.127340 1.080088 3.748853 4.573281 10 H 4.833076 4.432627 3.767038 1.081886 2.126246 11 H 4.432993 4.832488 4.667773 2.126248 1.081887 12 H 2.127339 3.480715 4.090092 4.574036 3.749594 13 H 3.657291 3.111149 2.837192 1.083456 2.124201 14 H 3.111589 3.656591 3.952190 2.124201 1.083455 15 H 2.134410 2.799433 2.810183 3.525176 3.075680 16 H 2.799431 2.134405 1.081402 3.077449 3.526519 6 7 8 9 10 6 C 0.000000 7 H 2.112133 0.000000 8 H 3.405179 2.369694 0.000000 9 H 4.090094 4.289310 2.479671 0.000000 10 H 4.667901 5.679741 5.124745 4.006718 0.000000 11 H 3.766858 5.126118 5.678295 5.394420 2.524036 12 H 1.080088 2.479672 4.289311 5.169197 5.395144 13 H 3.952354 4.332886 3.577850 3.126785 1.807664 14 H 2.836986 3.579547 4.331220 4.772389 3.100871 15 H 1.081407 3.097834 3.859022 3.848054 4.124976 16 H 2.810178 3.859022 3.097826 1.804434 3.374311 11 12 13 14 15 11 H 0.000000 12 H 4.007378 0.000000 13 H 3.100873 4.773136 0.000000 14 H 1.807664 3.127532 2.514925 0.000000 15 H 3.372490 1.804440 3.794026 2.961976 0.000000 16 H 4.126143 3.848047 2.963774 3.795093 2.234680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773060 2.0943979 1.5620036 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7428632108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716346456950E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229795 -0.000022032 0.000069889 2 6 0.000228173 0.000022546 0.000067525 3 6 0.000103099 -0.000024606 -0.000089936 4 6 -0.000317304 0.000293622 0.000030071 5 6 -0.000315814 -0.000296066 0.000029710 6 6 0.000102067 0.000026480 -0.000091234 7 1 0.000020015 0.000004491 0.000030594 8 1 0.000020236 -0.000003899 0.000028974 9 1 0.000007955 -0.000001500 -0.000005532 10 1 0.000265034 -0.000200627 -0.000337071 11 1 0.000263748 0.000203142 -0.000337377 12 1 0.000008002 0.000001664 -0.000005284 13 1 -0.000315570 -0.000196991 0.000335266 14 1 -0.000316778 0.000194038 0.000334882 15 1 0.000008825 -0.000003471 -0.000031018 16 1 0.000008518 0.000003209 -0.000029459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337377 RMS 0.000175871 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 = 0.580018005 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 1.484824 -0.728569 -0.229500 2 6 0 1.478812 0.739695 -0.229628 3 6 0 0.816728 1.508216 0.638934 4 6 0 -2.201842 0.655597 -0.423887 5 6 0 -2.196814 -0.671812 -0.424066 6 6 0 0.827941 -1.502341 0.638348 7 1 0 2.092479 -1.176864 -1.021709 8 1 0 2.081808 1.192810 -1.022654 9 1 0 0.839800 2.587628 0.608411 10 1 0 -2.908496 1.251144 0.136962 11 1 0 -2.898937 -1.272846 0.136619 12 1 0 0.859860 -2.581532 0.608022 13 1 0 -1.492972 1.252099 -0.983986 14 1 0 -1.483452 -1.262777 -0.984334 15 1 0 0.210499 -1.116848 1.438054 16 1 0 0.203491 1.117826 1.439495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468276 0.000000 3 C 2.490730 1.335432 0.000000 4 C 3.942740 3.686736 3.311844 0.000000 5 C 3.687212 3.942129 3.868323 1.327418 0.000000 6 C 1.335432 2.490731 3.010577 3.868413 3.311743 7 H 1.094444 2.162678 3.405132 4.707068 4.360078 8 H 2.162679 1.094444 2.112056 4.358529 4.705499 9 H 3.480705 2.127322 1.080090 3.748329 4.572852 10 H 4.832682 4.432205 3.767673 1.081013 2.125794 11 H 4.432566 4.832096 4.668276 2.125794 1.081013 12 H 2.127322 3.480706 4.090093 4.573604 3.749066 13 H 3.655073 3.108555 2.834463 1.082600 2.123755 14 H 3.108990 3.654379 3.950219 2.123756 1.082601 15 H 2.134338 2.799380 2.810172 3.525304 3.075826 16 H 2.799380 2.134337 1.081370 3.077576 3.526631 6 7 8 9 10 6 C 0.000000 7 H 2.112056 0.000000 8 H 3.405136 2.369699 0.000000 9 H 4.090095 4.289276 2.479611 0.000000 10 H 4.668407 5.678687 5.123597 4.007266 0.000000 11 H 3.767495 5.124956 5.677253 5.394813 2.524008 12 H 1.080090 2.479610 4.289280 5.169199 5.395536 13 H 3.950385 4.330905 3.575480 3.124290 1.805612 14 H 2.834259 3.577158 4.329256 4.770739 3.099653 15 H 1.081373 3.097722 3.858937 3.848047 4.126543 16 H 2.810168 3.858937 3.097720 1.804413 3.376215 11 12 13 14 15 11 H 0.000000 12 H 4.007922 0.000000 13 H 3.099652 4.771482 0.000000 14 H 1.805612 3.125032 2.514894 0.000000 15 H 3.374413 1.804417 3.792097 2.959515 0.000000 16 H 4.127694 3.848041 2.961296 3.793151 2.234685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0774262 2.0954065 1.5625478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7567854088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716328256782E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000245712 0.000000664 0.000050262 2 6 0.000243774 0.000001150 0.000048551 3 6 0.000093107 0.000000518 -0.000066990 4 6 -0.000319872 -0.000000072 0.000021721 5 6 -0.000320302 -0.000002429 0.000021083 6 6 0.000091902 0.000000295 -0.000067773 7 1 0.000032547 0.000000151 0.000013472 8 1 0.000031909 0.000000083 0.000012920 9 1 0.000008304 0.000000079 -0.000005251 10 1 -0.000074575 -0.000001273 -0.000062722 11 1 -0.000074653 0.000000714 -0.000062824 12 1 0.000008445 -0.000000006 -0.000005102 13 1 0.000020478 -0.000001170 0.000065820 14 1 0.000020393 0.000001305 0.000065709 15 1 -0.000003876 -0.000000186 -0.000014679 16 1 -0.000003292 0.000000177 -0.000014199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320302 RMS 0.000089940 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 = 0.0006263929 Magnitude of analytic gradient = 0.0006231237 Magnitude of difference = 0.0000093234 Angle between gradients (degrees)= 0.8008 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 = 0.872926500 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 = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 10.18861 # 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 1.497026 -0.728529 -0.226908 2 6 0 1.490902 0.739745 -0.227134 3 6 0 0.821504 1.508246 0.635849 4 6 0 -2.217862 0.655527 -0.423133 5 6 0 -2.212860 -0.671868 -0.423350 6 6 0 0.832648 -1.502329 0.635220 7 1 0 2.111645 -1.176794 -1.013808 8 1 0 2.100533 1.192875 -1.015122 9 1 0 0.844853 2.587675 0.605531 10 1 0 -2.949415 1.251017 0.106559 11 1 0 -2.939905 -1.273031 0.106143 12 1 0 0.865010 -2.581535 0.605244 13 1 0 -1.484269 1.252009 -0.952273 14 1 0 -1.474803 -1.262628 -0.952698 15 1 0 0.208383 -1.116930 1.429738 16 1 0 0.201778 1.117907 1.431499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468287 0.000000 3 C 2.490751 1.335450 0.000000 4 C 3.969195 3.714894 3.329613 0.000000 5 C 3.715515 3.968501 3.883577 1.327404 0.000000 6 C 1.335451 2.490753 3.010596 3.883563 3.329468 7 H 1.094491 2.162707 3.405183 4.738241 4.393739 8 H 2.162705 1.094487 2.112127 4.391780 4.736330 9 H 3.480732 2.127336 1.080107 3.764514 4.586155 10 H 4.878590 4.482093 3.816562 1.081828 2.126218 11 H 4.482606 4.877949 4.707896 2.126220 1.081829 12 H 2.127334 3.480732 4.090127 4.586963 3.765385 13 H 3.651959 3.104816 2.811473 1.083484 2.124124 14 H 3.105446 3.651212 3.933733 2.124122 1.083483 15 H 2.134463 2.799522 2.810289 3.530070 3.081304 16 H 2.799519 2.134458 1.081427 3.083522 3.531888 6 7 8 9 10 6 C 0.000000 7 H 2.112132 0.000000 8 H 3.405185 2.369695 0.000000 9 H 4.090130 4.289318 2.479661 0.000000 10 H 4.707908 5.723969 5.173347 4.053651 0.000000 11 H 3.816366 5.175105 5.722232 5.429441 2.524066 12 H 1.080107 2.479662 4.289321 5.169249 5.430191 13 H 3.933778 4.339754 3.585841 3.104121 1.807699 14 H 2.811275 3.587995 4.337790 4.757491 3.100794 15 H 1.081433 3.097888 3.859115 3.848183 4.162891 16 H 2.810283 3.859115 3.097878 1.804435 3.420994 11 12 13 14 15 11 H 0.000000 12 H 4.054462 0.000000 13 H 3.100797 4.758259 0.000000 14 H 1.807699 3.105064 2.514655 0.000000 15 H 3.418770 1.804444 3.761770 2.920675 0.000000 16 H 4.164531 3.848174 2.922859 3.763279 2.234847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889546 2.0696741 1.5465310 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6058979928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 -0.000001 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715724466976E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.16D-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 0.000213711 -0.000019053 0.000063693 2 6 0.000211753 0.000019190 0.000060761 3 6 0.000107307 -0.000020868 -0.000074201 4 6 -0.000306639 0.000271664 0.000020434 5 6 -0.000305681 -0.000274048 0.000019910 6 6 0.000106156 0.000023009 -0.000075748 7 1 0.000018253 0.000003886 0.000026644 8 1 0.000018508 -0.000003209 0.000024664 9 1 0.000008305 -0.000001269 -0.000004671 10 1 0.000260990 -0.000185656 -0.000296823 11 1 0.000259979 0.000188361 -0.000297288 12 1 0.000008373 0.000001452 -0.000004359 13 1 -0.000309278 -0.000182012 0.000293985 14 1 -0.000310197 0.000178876 0.000293431 15 1 0.000009410 -0.000002910 -0.000026161 16 1 0.000009050 0.000002586 -0.000024272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310197 RMS 0.000163713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587894423 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 1.496508 -0.728531 -0.227125 2 6 0 1.490390 0.739744 -0.227347 3 6 0 0.821442 1.508247 0.635943 4 6 0 -2.217322 0.655529 -0.423024 5 6 0 -2.212320 -0.671866 -0.423241 6 6 0 0.832590 -1.502330 0.635315 7 1 0 2.110687 -1.176799 -1.014326 8 1 0 2.099596 1.192873 -1.015627 9 1 0 0.844760 2.587677 0.605597 10 1 0 -2.949713 1.251005 0.103869 11 1 0 -2.940202 -1.273017 0.103453 12 1 0 0.864912 -2.581538 0.605306 13 1 0 -1.482918 1.252001 -0.949423 14 1 0 -1.473451 -1.262614 -0.949849 15 1 0 0.208803 -1.116933 1.430171 16 1 0 0.202177 1.117913 1.431919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468288 0.000000 3 C 2.490738 1.335424 0.000000 4 C 3.968190 3.713827 3.329058 0.000000 5 C 3.714442 3.967502 3.883101 1.327404 0.000000 6 C 1.335424 2.490739 3.010598 3.883091 3.328917 7 H 1.094461 2.162693 3.405144 4.736953 4.392348 8 H 2.162694 1.094460 2.112065 4.390410 4.735060 9 H 3.480724 2.127320 1.080109 3.763987 4.585724 10 H 4.878217 4.481696 3.817183 1.081020 2.125800 11 H 4.482203 4.877579 4.708391 2.125800 1.081019 12 H 2.127319 3.480724 4.090130 4.586527 3.764852 13 H 3.649823 3.102316 2.808759 1.082693 2.123713 14 H 3.102940 3.649082 3.931787 2.123714 1.082694 15 H 2.134401 2.799478 2.810284 3.530161 3.081405 16 H 2.799478 2.134401 1.081401 3.083600 3.531958 6 7 8 9 10 6 C 0.000000 7 H 2.112065 0.000000 8 H 3.405148 2.369698 0.000000 9 H 4.090133 4.289289 2.479609 0.000000 10 H 4.708407 5.722956 5.172250 4.054188 0.000000 11 H 3.816991 5.173989 5.721234 5.429829 2.524040 12 H 1.080108 2.479607 4.289294 5.169254 5.430578 13 H 3.931833 4.337889 3.583614 3.101645 1.805799 14 H 2.808564 3.585745 4.335945 4.755866 3.099669 15 H 1.081404 3.097791 3.859045 3.848181 4.164424 16 H 2.810279 3.859044 3.097789 1.804419 3.422841 11 12 13 14 15 11 H 0.000000 12 H 4.054994 0.000000 13 H 3.099668 4.756628 0.000000 14 H 1.805799 3.102581 2.514633 0.000000 15 H 3.420639 1.804424 3.759819 2.918167 0.000000 16 H 4.166043 3.848173 2.920328 3.761311 2.234856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890774 2.0706378 1.5470511 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6191781571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715708969761E-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 0.000227774 0.000000614 0.000046661 2 6 0.000225372 0.000001055 0.000044522 3 6 0.000099450 0.000000553 -0.000053660 4 6 -0.000309072 0.000000043 0.000012248 5 6 -0.000309674 -0.000002487 0.000011311 6 6 0.000098010 0.000000339 -0.000054576 7 1 0.000029155 0.000000127 0.000011841 8 1 0.000028369 0.000000078 0.000011157 9 1 0.000008655 0.000000078 -0.000004298 10 1 -0.000064835 -0.000001286 -0.000057670 11 1 -0.000064940 0.000000803 -0.000057819 12 1 0.000008834 0.000000000 -0.000004107 13 1 0.000012601 -0.000001164 0.000059192 14 1 0.000012488 0.000001233 0.000059032 15 1 -0.000001451 -0.000000170 -0.000012212 16 1 -0.000000736 0.000000185 -0.000011623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309674 RMS 0.000085231 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 = 0.0005932856 Magnitude of analytic gradient = 0.0005904999 Magnitude of difference = 0.0000087746 Angle between gradients (degrees)= 0.8055 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 = 0.868904200 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26101 NET REACTION COORDINATE UP TO THIS POINT = 10.44962 # 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 1.508729 -0.728492 -0.224537 2 6 0 1.502457 0.739794 -0.224893 3 6 0 0.826982 1.508278 0.633335 4 6 0 -2.234083 0.655456 -0.422705 5 6 0 -2.229120 -0.671926 -0.422983 6 6 0 0.838037 -1.502311 0.632651 7 1 0 2.129199 -1.176737 -1.006858 8 1 0 2.117510 1.192937 -1.008663 9 1 0 0.850479 2.587725 0.603108 10 1 0 -2.988561 1.250877 0.073712 11 1 0 -2.979124 -1.273185 0.073182 12 1 0 0.870767 -2.581532 0.602961 13 1 0 -1.477749 1.251918 -0.918821 14 1 0 -1.468361 -1.262505 -0.919367 15 1 0 0.208127 -1.117008 1.422774 16 1 0 0.202046 1.118003 1.424956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468299 0.000000 3 C 2.490755 1.335436 0.000000 4 C 3.995400 3.742723 3.348529 0.000000 5 C 3.743541 3.994604 3.899853 1.327391 0.000000 6 C 1.335438 2.490757 3.010609 3.899700 3.348337 7 H 1.094501 2.162722 3.405188 4.768270 4.426137 8 H 2.162720 1.094497 2.112123 4.423641 4.765914 9 H 3.480745 2.127325 1.080126 3.781598 4.600230 10 H 4.922648 4.529858 3.864945 1.081754 2.126177 11 H 4.530579 4.921941 4.747288 2.126180 1.081756 12 H 2.127324 3.480744 4.090157 4.601106 3.782652 13 H 3.650082 3.102488 2.790464 1.083485 2.124050 14 H 3.103388 3.649281 3.918765 2.124047 1.083483 15 H 2.134512 2.799609 2.810394 3.537204 3.089514 16 H 2.799605 2.134505 1.081445 3.092334 3.539675 6 7 8 9 10 6 C 0.000000 7 H 2.112129 0.000000 8 H 3.405191 2.369704 0.000000 9 H 4.090161 4.289323 2.479639 0.000000 10 H 4.747137 5.766490 5.219852 4.099469 0.000000 11 H 3.864742 5.222141 5.764358 5.463818 2.524079 12 H 1.080126 2.479640 4.289326 5.169297 5.464602 13 H 3.918636 4.349275 3.596865 3.085659 1.807671 14 H 2.790294 3.599645 4.346912 4.745442 3.100694 15 H 1.081452 3.097934 3.859206 3.848313 4.200674 16 H 2.810387 3.859206 3.097922 1.804434 3.467490 11 12 13 14 15 11 H 0.000000 12 H 4.100500 0.000000 13 H 3.100699 4.746228 0.000000 14 H 1.807671 3.086880 2.514440 0.000000 15 H 3.464731 1.804444 3.733236 2.883991 0.000000 16 H 4.202965 3.848301 2.886682 3.735361 2.235020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997479 2.0440319 1.5306525 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4580713227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 0.000000 0.000269 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715155646309E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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 0.000196279 -0.000015556 0.000056317 2 6 0.000193849 0.000015249 0.000052627 3 6 0.000109917 -0.000016534 -0.000057264 4 6 -0.000292685 0.000244372 0.000010474 5 6 -0.000292426 -0.000246696 0.000009725 6 6 0.000108554 0.000019002 -0.000059156 7 1 0.000016608 0.000003218 0.000022277 8 1 0.000016881 -0.000002434 0.000019837 9 1 0.000008556 -0.000001016 -0.000003735 10 1 0.000246703 -0.000166819 -0.000253557 11 1 0.000246064 0.000169717 -0.000254225 12 1 0.000008652 0.000001222 -0.000003342 13 1 -0.000292604 -0.000163706 0.000250329 14 1 -0.000293141 0.000160383 0.000249562 15 1 0.000009596 -0.000002326 -0.000021089 16 1 0.000009198 0.000001925 -0.000018780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293141 RMS 0.000148910 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 = 0.573479521 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 1.508260 -0.728494 -0.224741 2 6 0 1.501996 0.739792 -0.225093 3 6 0 0.826912 1.508280 0.633409 4 6 0 -2.233582 0.655458 -0.422590 5 6 0 -2.228619 -0.671925 -0.422867 6 6 0 0.837972 -1.502313 0.632727 7 1 0 2.128341 -1.176741 -1.007335 8 1 0 2.116679 1.192935 -1.009124 9 1 0 0.850381 2.587728 0.603154 10 1 0 -2.988837 1.250866 0.071070 11 1 0 -2.979399 -1.273171 0.070540 12 1 0 0.870663 -2.581536 0.603002 13 1 0 -1.476497 1.251913 -0.916005 14 1 0 -1.467108 -1.262496 -0.916551 15 1 0 0.208488 -1.117013 1.423159 16 1 0 0.202381 1.118010 1.425325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468300 0.000000 3 C 2.490745 1.335416 0.000000 4 C 3.994478 3.741745 3.347994 0.000000 5 C 3.742555 3.993688 3.899394 1.327392 0.000000 6 C 1.335415 2.490747 3.010613 3.899245 3.347806 7 H 1.094477 2.162710 3.405157 4.767101 4.424877 8 H 2.162711 1.094477 2.112073 4.422406 4.764767 9 H 3.480739 2.127313 1.080127 3.781091 4.599815 10 H 4.922322 4.529512 3.865543 1.081027 2.125801 11 H 4.530227 4.921618 4.747767 2.125801 1.081027 12 H 2.127311 3.480739 4.090163 4.600686 3.782139 13 H 3.648100 3.100168 2.787848 1.082772 2.123682 14 H 3.101060 3.647307 3.916899 2.123683 1.082773 15 H 2.134462 2.799575 2.810394 3.537251 3.089564 16 H 2.799574 2.134461 1.081425 3.092356 3.539696 6 7 8 9 10 6 C 0.000000 7 H 2.112073 0.000000 8 H 3.405162 2.369705 0.000000 9 H 4.090167 4.289299 2.479596 0.000000 10 H 4.747622 5.765565 5.218857 4.099989 0.000000 11 H 3.865344 5.221123 5.763451 5.464196 2.524055 12 H 1.080127 2.479594 4.289305 5.169304 5.464979 13 H 3.916771 4.347592 3.594866 3.083278 1.805960 14 H 2.787681 3.597617 4.345255 4.743889 3.099685 15 H 1.081429 3.097855 3.859152 3.848316 4.202128 16 H 2.810388 3.859150 3.097853 1.804422 3.469226 11 12 13 14 15 11 H 0.000000 12 H 4.101014 0.000000 13 H 3.099683 4.744668 0.000000 14 H 1.805959 3.084490 2.514427 0.000000 15 H 3.466495 1.804429 3.731309 2.881498 0.000000 16 H 4.204393 3.848306 2.884161 3.733416 2.235032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998782 2.0449113 1.5311260 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4702875542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715143098771E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207984 0.000000573 0.000042318 2 6 0.000204950 0.000000941 0.000039597 3 6 0.000104445 0.000000539 -0.000039893 4 6 -0.000295060 0.000000044 0.000003118 5 6 -0.000295885 -0.000002432 0.000001791 6 6 0.000102650 0.000000442 -0.000041006 7 1 0.000025617 0.000000100 0.000010089 8 1 0.000024625 0.000000073 0.000009224 9 1 0.000008905 0.000000073 -0.000003293 10 1 -0.000055670 -0.000001211 -0.000051551 11 1 -0.000055812 0.000000801 -0.000051764 12 1 0.000009132 0.000000012 -0.000003046 13 1 0.000005873 -0.000001086 0.000051634 14 1 0.000005724 0.000001092 0.000051410 15 1 0.000000809 -0.000000137 -0.000009684 16 1 0.000001710 0.000000178 -0.000008944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295885 RMS 0.000079936 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 = 0.0005559070 Magnitude of analytic gradient = 0.0005538142 Magnitude of difference = 0.0000076798 Angle between gradients (degrees)= 0.7630 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 = 0.854605254 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 = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.71062 # 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 1.520423 -0.728455 -0.222193 2 6 0 1.513943 0.739842 -0.222735 3 6 0 0.833237 1.508310 0.631343 4 6 0 -2.251017 0.655381 -0.422721 5 6 0 -2.246112 -0.671991 -0.423093 6 6 0 0.844169 -1.502282 0.630584 7 1 0 2.146070 -1.176689 -1.000401 8 1 0 2.133565 1.192998 -1.002904 9 1 0 0.856776 2.587775 0.601113 10 1 0 -3.025733 1.250738 0.041394 11 1 0 -3.016407 -1.273322 0.040688 12 1 0 0.877249 -2.581519 0.601166 13 1 0 -1.474586 1.251833 -0.886741 14 1 0 -1.465314 -1.262426 -0.887472 15 1 0 0.209303 -1.117071 1.416793 16 1 0 0.203963 1.118106 1.419570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468311 0.000000 3 C 2.490756 1.335423 0.000000 4 C 4.022309 3.771214 3.369148 0.000000 5 C 3.772312 4.021372 3.917645 1.327381 0.000000 6 C 1.335425 2.490758 3.010612 3.917287 3.368895 7 H 1.094512 2.162739 3.405194 4.798392 4.458617 8 H 2.162737 1.094507 2.112118 4.455357 4.795408 9 H 3.480752 2.127310 1.080144 3.800100 4.615516 10 H 4.965302 4.575963 3.912292 1.081683 2.126133 11 H 4.576988 4.964504 4.786033 2.126139 1.081687 12 H 2.127308 3.480752 4.090177 4.616483 3.801419 13 H 3.651472 3.103924 2.774240 1.083473 2.123987 14 H 3.105213 3.650606 3.907315 2.123983 1.083470 15 H 2.134557 2.799690 2.810489 3.546628 3.100378 16 H 2.799686 2.134549 1.081455 3.104042 3.550031 6 7 8 9 10 6 C 0.000000 7 H 2.112125 0.000000 8 H 3.405197 2.369722 0.000000 9 H 4.090183 4.289326 2.479609 0.000000 10 H 4.785646 5.807347 5.264243 4.144253 0.000000 11 H 3.912090 5.267293 5.804657 5.497608 2.524077 12 H 1.080144 2.479611 4.289330 5.169334 5.498437 13 H 3.906923 4.361168 3.610500 3.071433 1.807621 14 H 2.774119 3.614166 4.358252 4.736247 3.100596 15 H 1.081465 3.097975 3.859293 3.848433 4.238360 16 H 2.810480 3.859291 3.097960 1.804429 3.513958 11 12 13 14 15 11 H 0.000000 12 H 4.145609 0.000000 13 H 3.100604 4.737044 0.000000 14 H 1.807620 3.073052 2.514277 0.000000 15 H 3.510454 1.804441 3.708566 2.852211 0.000000 16 H 4.241584 3.848418 2.855605 3.711585 2.235185 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1095271 2.0175918 1.5144419 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2993901159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714641216765E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177654 -0.000012089 0.000048457 2 6 0.000174515 0.000011240 0.000043697 3 6 0.000109614 -0.000012148 -0.000041207 4 6 -0.000274130 0.000217746 0.000001993 5 6 -0.000274769 -0.000220012 0.000000930 6 6 0.000107884 0.000015033 -0.000043608 7 1 0.000015000 0.000002593 0.000018063 8 1 0.000015263 -0.000001671 0.000015001 9 1 0.000008570 -0.000000766 -0.000002861 10 1 0.000229128 -0.000148253 -0.000213932 11 1 0.000228962 0.000151447 -0.000214861 12 1 0.000008709 0.000000998 -0.000002356 13 1 -0.000272360 -0.000146118 0.000210849 14 1 -0.000272415 0.000142499 0.000209807 15 1 0.000009392 -0.000001803 -0.000016426 16 1 0.000008982 0.000001304 -0.000013547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274769 RMS 0.000134067 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 = 0.000000513 at pt 128 Maximum DWI gradient std dev = 0.543745300 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 1.520010 -0.728457 -0.222379 2 6 0 1.513538 0.739841 -0.222916 3 6 0 0.833163 1.508313 0.631399 4 6 0 -2.250564 0.655383 -0.422605 5 6 0 -2.245659 -0.671990 -0.422975 6 6 0 0.844100 -1.502286 0.630643 7 1 0 2.145318 -1.176692 -1.000831 8 1 0 2.132847 1.192996 -1.003313 9 1 0 0.856679 2.587778 0.601142 10 1 0 -3.025976 1.250730 0.038848 11 1 0 -3.016649 -1.273309 0.038141 12 1 0 0.877145 -2.581524 0.601189 13 1 0 -1.473461 1.251830 -0.884013 14 1 0 -1.464188 -1.262422 -0.884745 15 1 0 0.209606 -1.117078 1.417129 16 1 0 0.204234 1.118115 1.419886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468312 0.000000 3 C 2.490749 1.335408 0.000000 4 C 4.021483 3.770341 3.368648 0.000000 5 C 3.771430 4.020553 3.917215 1.327381 0.000000 6 C 1.335407 2.490751 3.010619 3.916863 3.368400 7 H 1.094492 2.162729 3.405170 4.797356 4.457501 8 H 2.162731 1.094492 2.112081 4.454273 4.794401 9 H 3.480748 2.127300 1.080145 3.799628 4.615128 10 H 4.965018 4.575665 3.912853 1.081036 2.125800 11 H 4.576681 4.964224 4.786484 2.125800 1.081036 12 H 2.127298 3.480748 4.090185 4.616089 3.800939 13 H 3.649679 3.101829 2.771781 1.082837 2.123659 14 H 3.103109 3.648826 3.905571 2.123661 1.082838 15 H 2.134519 2.799666 2.810493 3.546643 3.100390 16 H 2.799665 2.134517 1.081442 3.104018 3.550013 6 7 8 9 10 6 C 0.000000 7 H 2.112081 0.000000 8 H 3.405176 2.369722 0.000000 9 H 4.090190 4.289306 2.479576 0.000000 10 H 4.786106 5.806513 5.263353 4.144741 0.000000 11 H 3.912656 5.266375 5.803844 5.497967 2.524056 12 H 1.080145 2.479573 4.289314 5.169342 5.498795 13 H 3.905180 4.359694 3.608761 3.069201 1.806094 14 H 2.771666 3.612390 4.356811 4.734800 3.099699 15 H 1.081447 3.097913 3.859253 3.848441 4.239713 16 H 2.810487 3.859251 3.097910 1.804421 3.515552 11 12 13 14 15 11 H 0.000000 12 H 4.146092 0.000000 13 H 3.099698 4.735586 0.000000 14 H 1.806093 3.070809 2.514269 0.000000 15 H 3.512085 1.804430 3.706709 2.849796 0.000000 16 H 4.242902 3.848428 2.853155 3.709705 2.235201 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096608 2.0183730 1.5148615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3103990339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714631168090E-01 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000186889 0.000000530 0.000037496 2 6 0.000182942 0.000000824 0.000033940 3 6 0.000106466 0.000000514 -0.000027292 4 6 -0.000276598 -0.000000024 -0.000004199 5 6 -0.000277736 -0.000002313 -0.000006042 6 6 0.000104118 0.000000564 -0.000028716 7 1 0.000022151 0.000000075 0.000008392 8 1 0.000020859 0.000000066 0.000007265 9 1 0.000008912 0.000000067 -0.000002376 10 1 -0.000047520 -0.000001088 -0.000045455 11 1 -0.000047710 0.000000744 -0.000045752 12 1 0.000009207 0.000000026 -0.000002051 13 1 0.000000921 -0.000000979 0.000044448 14 1 0.000000722 0.000000926 0.000044137 15 1 0.000002602 -0.000000097 -0.000007378 16 1 0.000003777 0.000000166 -0.000006417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277736 RMS 0.000073932 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 = 0.0005136799 Magnitude of analytic gradient = 0.0005122161 Magnitude of difference = 0.0000064991 Angle between gradients (degrees)= 0.7073 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 = 0.847966168 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 = 0.26105 NET REACTION COORDINATE UP TO THIS POINT = 10.97167 # 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 1.532039 -0.728418 -0.219899 2 6 0 1.525251 0.739890 -0.220717 3 6 0 0.840221 1.508344 0.629889 4 6 0 -2.268513 0.655300 -0.423143 5 6 0 -2.263699 -0.672064 -0.423658 6 6 0 0.850968 -1.502242 0.629020 7 1 0 2.162224 -1.176652 -0.994451 8 1 0 2.148514 1.193055 -0.997988 9 1 0 0.863675 2.587825 0.599540 10 1 0 -3.061156 1.250604 0.009582 11 1 0 -3.052001 -1.273446 0.008601 12 1 0 0.884419 -2.581492 0.599893 13 1 0 -1.474237 1.251746 -0.855897 14 1 0 -1.465143 -1.262391 -0.856914 15 1 0 0.211788 -1.117115 1.411777 16 1 0 0.207548 1.118218 1.415435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 C 2.490754 1.335410 0.000000 4 C 4.049713 3.800102 3.391281 0.000000 5 C 3.801621 4.048572 3.936808 1.327372 0.000000 6 C 1.335412 2.490756 3.010606 3.936139 3.390940 7 H 1.094522 2.162760 3.405199 4.828444 4.491014 8 H 2.162757 1.094516 2.112113 4.486619 4.824535 9 H 3.480755 2.127291 1.080162 3.819834 4.631876 10 H 5.006658 4.620497 3.958782 1.081629 2.126096 11 H 4.621980 5.005732 4.824288 2.126104 1.081633 12 H 2.127289 3.480754 4.090185 4.632970 3.821547 13 H 3.655576 3.108437 2.762267 1.083466 2.123941 14 H 3.110308 3.654631 3.899008 2.123935 1.083461 15 H 2.134599 2.799766 2.810571 3.558128 3.113668 16 H 2.799760 2.134588 1.081460 3.118579 3.562924 6 7 8 9 10 6 C 0.000000 7 H 2.112122 0.000000 8 H 3.405203 2.369748 0.000000 9 H 4.090193 4.289326 2.479575 0.000000 10 H 4.823544 5.846653 5.306521 4.188139 0.000000 11 H 3.958590 5.310709 5.843134 5.530926 2.524067 12 H 1.080161 2.479577 4.289332 5.169359 5.531816 13 H 3.898206 4.374947 3.626011 3.060921 1.807586 14 H 2.762227 3.630986 4.371228 4.729568 3.100518 15 H 1.081473 3.098012 3.859373 3.848540 4.276027 16 H 2.810560 3.859370 3.097993 1.804420 3.560670 11 12 13 14 15 11 H 0.000000 12 H 4.189990 0.000000 13 H 3.100532 4.730360 0.000000 14 H 1.807584 3.063129 2.514153 0.000000 15 H 3.556074 1.804436 3.687347 2.824918 0.000000 16 H 4.280642 3.848522 2.829342 3.691715 2.235340 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182519 1.9906401 1.4980480 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1316432049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000001 0.000219 -0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714180136938E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.06D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-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 0.000158343 -0.000009050 0.000040824 2 6 0.000154091 0.000007521 0.000034489 3 6 0.000106236 -0.000008081 -0.000027199 4 6 -0.000251203 0.000196355 -0.000004115 5 6 -0.000253052 -0.000198582 -0.000005628 6 6 0.000103887 0.000011528 -0.000030373 7 1 0.000013377 0.000002090 0.000014422 8 1 0.000013573 -0.000000983 0.000010481 9 1 0.000008306 -0.000000537 -0.000002132 10 1 0.000214691 -0.000133123 -0.000181703 11 1 0.000215151 0.000136865 -0.000182997 12 1 0.000008510 0.000000803 -0.000001469 13 1 -0.000254959 -0.000132290 0.000179125 14 1 -0.000254372 0.000128110 0.000177695 15 1 0.000008895 -0.000001392 -0.000012548 16 1 0.000008525 0.000000767 -0.000008871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254959 RMS 0.000121173 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 = 0.579950513 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 1.531669 -0.728419 -0.220071 2 6 0 1.524892 0.739889 -0.220881 3 6 0 0.840145 1.508348 0.629932 4 6 0 -2.268101 0.655302 -0.423028 5 6 0 -2.263286 -0.672062 -0.423543 6 6 0 0.850899 -1.502247 0.629067 7 1 0 2.161555 -1.176653 -0.994845 8 1 0 2.147890 1.193052 -0.998352 9 1 0 0.863581 2.587829 0.599558 10 1 0 -3.061352 1.250599 0.007128 11 1 0 -3.052197 -1.273433 0.006147 12 1 0 0.884315 -2.581498 0.599904 13 1 0 -1.473237 1.251743 -0.853261 14 1 0 -1.464142 -1.262391 -0.854279 15 1 0 0.212050 -1.117123 1.412077 16 1 0 0.207766 1.118228 1.415706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468324 0.000000 3 C 2.490750 1.335400 0.000000 4 C 4.048966 3.799318 3.390812 0.000000 5 C 3.800823 4.047835 3.936405 1.327372 0.000000 6 C 1.335399 2.490753 3.010614 3.935744 3.390479 7 H 1.094507 2.162751 3.405181 4.827513 4.490013 8 H 2.162754 1.094507 2.112089 4.485661 4.823643 9 H 3.480752 2.127284 1.080163 3.819395 4.631514 10 H 5.006394 4.620222 3.959293 1.081046 2.125797 11 H 4.621692 5.005472 4.824701 2.125797 1.081046 12 H 2.127281 3.480752 4.090195 4.632600 3.821097 13 H 3.653961 3.106554 2.759972 1.082891 2.123644 14 H 3.108412 3.653031 3.897386 2.123646 1.082891 15 H 2.134570 2.799750 2.810579 3.558124 3.113659 16 H 2.799749 2.134568 1.081452 3.118519 3.562875 6 7 8 9 10 6 C 0.000000 7 H 2.112088 0.000000 8 H 3.405189 2.369748 0.000000 9 H 4.090202 4.289311 2.479551 0.000000 10 H 4.823970 5.845876 5.305706 4.188587 0.000000 11 H 3.959109 5.309855 5.842386 5.531257 2.524049 12 H 1.080162 2.479547 4.289321 5.169369 5.532146 13 H 3.896584 4.373656 3.624508 3.058844 1.806207 14 H 2.759939 3.629433 4.369981 4.728227 3.099713 15 H 1.081459 3.097965 3.859347 3.848552 4.277284 16 H 2.810571 3.859343 3.097961 1.804416 3.562127 11 12 13 14 15 11 H 0.000000 12 H 4.190431 0.000000 13 H 3.099712 4.729004 0.000000 14 H 1.806204 3.061036 2.514150 0.000000 15 H 3.557581 1.804427 3.685577 2.822604 0.000000 16 H 4.281852 3.848536 2.826979 3.689913 2.235359 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183815 1.9913380 1.4984229 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1416118217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714171845046E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165318 0.000000487 0.000032583 2 6 0.000159989 0.000000710 0.000027771 3 6 0.000105206 0.000000521 -0.000016589 4 6 -0.000253973 -0.000000100 -0.000009148 5 6 -0.000255571 -0.000002213 -0.000011720 6 6 0.000101989 0.000000677 -0.000018514 7 1 0.000018923 0.000000053 0.000006881 8 1 0.000017176 0.000000054 0.000005359 9 1 0.000008638 0.000000063 -0.000001624 10 1 -0.000040392 -0.000000971 -0.000040013 11 1 -0.000040656 0.000000693 -0.000040428 12 1 0.000009031 0.000000039 -0.000001184 13 1 -0.000002304 -0.000000898 0.000038331 14 1 -0.000002578 0.000000783 0.000037898 15 1 0.000003804 -0.000000058 -0.000005450 16 1 0.000005399 0.000000160 -0.000004154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255571 RMS 0.000067286 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 = 0.0004672008 Magnitude of analytic gradient = 0.0004661695 Magnitude of difference = 0.0000055943 Angle between gradients (degrees)= 0.6751 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000534 at pt 128 Maximum DWI gradient std dev = 0.860232825 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 = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.23278 # 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 1.543518 -0.728380 -0.217664 2 6 0 1.536251 0.739936 -0.218913 3 6 0 0.847871 1.508385 0.628972 4 6 0 -2.286386 0.655210 -0.423900 5 6 0 -2.281717 -0.672147 -0.424645 6 6 0 0.858325 -1.502188 0.627929 7 1 0 2.177710 -1.176624 -0.988948 8 1 0 2.162121 1.193103 -0.994097 9 1 0 0.871064 2.587880 0.598346 10 1 0 -3.095061 1.250480 -0.021975 11 1 0 -3.086183 -1.273555 -0.023392 12 1 0 0.892225 -2.581451 0.599166 13 1 0 -1.476075 1.251641 -0.825864 14 1 0 -1.467267 -1.262402 -0.827335 15 1 0 0.215361 -1.117136 1.407621 16 1 0 0.212839 1.118347 1.412654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490750 1.335398 0.000000 4 C 4.077379 3.829066 3.414676 0.000000 5 C 3.831243 4.075927 3.957164 1.327365 0.000000 6 C 1.335400 2.490752 3.010591 3.955998 3.414197 7 H 1.094532 2.162782 3.405203 4.858296 4.523209 8 H 2.162779 1.094525 2.112110 4.517041 4.852950 9 H 3.480754 2.127271 1.080179 3.840532 4.649120 10 H 5.046840 4.663528 4.004618 1.081594 2.126068 11 H 4.665735 5.045718 4.862258 2.126081 1.081602 12 H 2.127267 3.480752 4.090185 4.650398 3.842855 13 H 3.661739 3.115178 2.753759 1.083471 2.123911 14 H 3.117964 3.660691 3.893322 2.123901 1.083462 15 H 2.134639 2.799836 2.810645 3.571333 3.128996 16 H 2.799829 2.134625 1.081459 3.135849 3.578316 6 7 8 9 10 6 C 0.000000 7 H 2.112122 0.000000 8 H 3.405208 2.369783 0.000000 9 H 4.090195 4.289326 2.479538 0.000000 10 H 4.860949 5.884555 5.346614 4.231263 0.000000 11 H 4.004452 5.352594 5.879742 5.563906 2.524052 12 H 1.080178 2.479540 4.289333 5.169374 5.564887 13 H 3.891852 4.390126 3.642553 3.053354 1.807583 14 H 2.753846 3.649566 4.385176 4.724937 3.100467 15 H 1.081475 3.098047 3.859447 3.848638 4.313728 16 H 2.810632 3.859443 3.098022 1.804407 3.608022 11 12 13 14 15 11 H 0.000000 12 H 4.233899 0.000000 13 H 3.100489 4.725690 0.000000 14 H 1.807578 3.056467 2.514060 0.000000 15 H 3.601730 1.804429 3.668858 2.801315 0.000000 16 H 4.320529 3.848614 2.807340 3.675360 2.235490 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259429 1.9634973 1.4816322 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9572823469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000001 0.000198 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713770479121E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139057 -0.000006617 0.000033987 2 6 0.000132956 0.000004219 0.000025222 3 6 0.000100414 -0.000004466 -0.000015436 4 6 -0.000224912 0.000181863 -0.000007817 5 6 -0.000228603 -0.000184105 -0.000010000 6 6 0.000097000 0.000008705 -0.000019824 7 1 0.000011738 0.000001761 0.000011591 8 1 0.000011735 -0.000000404 0.000006372 9 1 0.000007784 -0.000000355 -0.000001577 10 1 0.000206586 -0.000122528 -0.000157169 11 1 0.000207984 0.000127308 -0.000159026 12 1 0.000008098 0.000000659 -0.000000678 13 1 -0.000243805 -0.000123393 0.000155408 14 1 -0.000242234 0.000118131 0.000153372 15 1 0.000008206 -0.000001117 -0.000009624 16 1 0.000007996 0.000000338 -0.000004802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243805 RMS 0.000111057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575210088 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 1.543170 -0.728382 -0.217830 2 6 0 1.535920 0.739935 -0.219066 3 6 0 0.847790 1.508389 0.629007 4 6 0 -2.285995 0.655212 -0.423786 5 6 0 -2.281325 -0.672145 -0.424532 6 6 0 0.858256 -1.502194 0.627970 7 1 0 2.177080 -1.176625 -0.989329 8 1 0 2.161561 1.193100 -0.994430 9 1 0 0.870972 2.587885 0.598360 10 1 0 -3.095207 1.250480 -0.024391 11 1 0 -3.086327 -1.273540 -0.025808 12 1 0 0.892118 -2.581457 0.599168 13 1 0 -1.475167 1.251637 -0.823265 14 1 0 -1.466357 -1.262407 -0.824737 15 1 0 0.215603 -1.117146 1.407907 16 1 0 0.213015 1.118358 1.412895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490748 1.335392 0.000000 4 C 4.076672 3.828332 3.414220 0.000000 5 C 3.830489 4.075236 3.956771 1.327366 0.000000 6 C 1.335391 2.490751 3.010601 3.955617 3.413753 7 H 1.094521 2.162775 3.405191 4.857418 4.522264 8 H 2.162778 1.094520 2.112096 4.516161 4.852130 9 H 3.480753 2.127266 1.080179 3.840111 4.648772 10 H 5.046568 4.663249 4.005081 1.081057 2.125795 11 H 4.665437 5.045453 4.862632 2.125794 1.081057 12 H 2.127262 3.480752 4.090195 4.650039 3.842417 13 H 3.660243 3.113445 2.751571 1.082935 2.123633 14 H 3.116211 3.659218 3.891781 2.123636 1.082934 15 H 2.134617 2.799827 2.810655 3.571323 3.128978 16 H 2.799825 2.134614 1.081455 3.135754 3.578235 6 7 8 9 10 6 C 0.000000 7 H 2.112096 0.000000 8 H 3.405201 2.369781 0.000000 9 H 4.090206 4.289313 2.479521 0.000000 10 H 4.861343 5.883787 5.345828 4.231672 0.000000 11 H 4.004928 5.351749 5.879019 5.564208 2.524036 12 H 1.080179 2.479517 4.289326 5.169385 5.565188 13 H 3.890312 4.388957 3.641224 3.051384 1.806303 14 H 2.751669 3.648162 4.384073 4.723670 3.099727 15 H 1.081465 3.098011 3.859432 3.848653 4.314926 16 H 2.810647 3.859427 3.098005 1.804407 3.609373 11 12 13 14 15 11 H 0.000000 12 H 4.234296 0.000000 13 H 3.099724 4.724400 0.000000 14 H 1.806298 3.054472 2.514059 0.000000 15 H 3.603156 1.804422 3.667146 2.799069 0.000000 16 H 4.321654 3.848632 2.805019 3.673599 2.235512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260636 1.9641456 1.4819820 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9665868315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 1\TS\IRC_TS(3).chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713763244346E-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 0.000144124 0.000000443 0.000027998 2 6 0.000136616 0.000000608 0.000021209 3 6 0.000101313 0.000000593 -0.000007747 4 6 -0.000228300 -0.000000147 -0.000011857 5 6 -0.000230638 -0.000002211 -0.000015534 6 6 0.000096708 0.000000785 -0.000010487 7 1 0.000016056 0.000000036 0.000005646 8 1 0.000013588 0.000000037 0.000003497 9 1 0.000008112 0.000000065 -0.000001058 10 1 -0.000034062 -0.000000899 -0.000035358 11 1 -0.000034445 0.000000693 -0.000035950 12 1 0.000008659 0.000000053 -0.000000438 13 1 -0.000004209 -0.000000885 0.000033389 14 1 -0.000004602 0.000000689 0.000032772 15 1 0.000004411 -0.000000025 -0.000003958 16 1 0.000006671 0.000000165 -0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230638 RMS 0.000060207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004179141 Magnitude of analytic gradient = 0.0004171232 Magnitude of difference = 0.0000051449 Angle between gradients (degrees)= 0.6976 Pt 66 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867560476 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 11.49393 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001469 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 -11.49393 2 -0.04144 -11.23278 3 -0.04140 -10.97167 4 -0.04135 -10.71062 5 -0.04129 -10.44962 6 -0.04123 -10.18861 7 -0.04116 -9.92753 8 -0.04109 -9.66637 9 -0.04102 -9.40515 10 -0.04094 -9.14392 11 -0.04086 -8.88271 12 -0.04078 -8.62154 13 -0.04069 -8.36042 14 -0.04060 -8.09931 15 -0.04049 -7.83818 16 -0.04037 -7.57701 17 -0.04024 -7.31580 18 -0.04008 -7.05456 19 -0.03989 -6.79330 20 -0.03967 -6.53201 21 -0.03941 -6.27072 22 -0.03910 -6.00943 23 -0.03874 -5.74812 24 -0.03832 -5.48682 25 -0.03783 -5.22552 26 -0.03725 -4.96422 27 -0.03657 -4.70292 28 -0.03578 -4.44162 29 -0.03487 -4.18032 30 -0.03382 -3.91901 31 -0.03261 -3.65770 32 -0.03123 -3.39639 33 -0.02966 -3.13507 34 -0.02788 -2.87376 35 -0.02590 -2.61244 36 -0.02369 -2.35112 37 -0.02125 -2.08981 38 -0.01858 -1.82851 39 -0.01570 -1.56723 40 -0.01264 -1.30596 41 -0.00946 -1.04472 42 -0.00628 -0.78351 43 -0.00332 -0.52232 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00556 0.52256 48 -0.01248 0.78384 49 -0.02125 1.04511 50 -0.03113 1.30638 51 -0.04157 1.56765 52 -0.05221 1.82893 53 -0.06273 2.09021 54 -0.07289 2.35150 55 -0.08243 2.61279 56 -0.09108 2.87409 57 -0.09858 3.13537 58 -0.10460 3.39660 59 -0.10886 3.65755 60 -0.11120 3.91547 61 -0.11226 4.16583 62 -0.11300 4.42646 63 -0.11358 4.68774 64 -0.11401 4.94906 65 -0.11432 5.21039 66 -0.11452 5.47173 67 -0.11462 5.73309 -------------------------------------------------------------------------- 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 1.543170 -0.728382 -0.217830 2 6 0 1.535920 0.739935 -0.219066 3 6 0 0.847790 1.508389 0.629007 4 6 0 -2.285995 0.655212 -0.423786 5 6 0 -2.281325 -0.672145 -0.424532 6 6 0 0.858256 -1.502194 0.627970 7 1 0 2.177080 -1.176625 -0.989329 8 1 0 2.161561 1.193100 -0.994430 9 1 0 0.870972 2.587885 0.598360 10 1 0 -3.095207 1.250480 -0.024391 11 1 0 -3.086327 -1.273540 -0.025808 12 1 0 0.892118 -2.581457 0.599168 13 1 0 -1.475167 1.251637 -0.823265 14 1 0 -1.466357 -1.262407 -0.824737 15 1 0 0.215603 -1.117146 1.407907 16 1 0 0.213015 1.118358 1.412895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468335 0.000000 3 C 2.490748 1.335392 0.000000 4 C 4.076672 3.828332 3.414220 0.000000 5 C 3.830489 4.075236 3.956771 1.327366 0.000000 6 C 1.335391 2.490751 3.010601 3.955617 3.413753 7 H 1.094521 2.162775 3.405191 4.857418 4.522264 8 H 2.162778 1.094520 2.112096 4.516161 4.852130 9 H 3.480753 2.127266 1.080179 3.840111 4.648772 10 H 5.046568 4.663249 4.005081 1.081057 2.125795 11 H 4.665437 5.045453 4.862632 2.125794 1.081057 12 H 2.127262 3.480752 4.090195 4.650039 3.842417 13 H 3.660243 3.113445 2.751571 1.082935 2.123633 14 H 3.116211 3.659218 3.891781 2.123636 1.082934 15 H 2.134617 2.799827 2.810655 3.571323 3.128978 16 H 2.799825 2.134614 1.081455 3.135754 3.578235 6 7 8 9 10 6 C 0.000000 7 H 2.112096 0.000000 8 H 3.405201 2.369781 0.000000 9 H 4.090206 4.289313 2.479521 0.000000 10 H 4.861343 5.883787 5.345828 4.231672 0.000000 11 H 4.004928 5.351749 5.879019 5.564208 2.524036 12 H 1.080179 2.479517 4.289326 5.169385 5.565188 13 H 3.890312 4.388957 3.641224 3.051384 1.806303 14 H 2.751669 3.648162 4.384073 4.723670 3.099727 15 H 1.081465 3.098011 3.859432 3.848653 4.314926 16 H 2.810647 3.859427 3.098005 1.804407 3.609373 11 12 13 14 15 11 H 0.000000 12 H 4.234296 0.000000 13 H 3.099724 4.724400 0.000000 14 H 1.806298 3.054472 2.514059 0.000000 15 H 3.603156 1.804422 3.667146 2.799069 0.000000 16 H 4.321654 3.848632 2.805019 3.673599 2.235512 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260636 1.9641456 1.4819820 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23256 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 -0.80943 -0.75226 1 1 C 1S 0.49950 -0.07294 0.32683 -0.29068 0.03012 2 1PX -0.06160 -0.00083 -0.06720 -0.15326 0.00619 3 1PY 0.05594 -0.01113 -0.22313 -0.22253 -0.01847 4 1PZ 0.07386 -0.00765 0.08339 0.18952 0.00151 5 2 C 1S 0.49952 -0.07299 -0.32677 -0.29070 -0.03023 6 1PX -0.06075 -0.00095 0.06878 -0.15484 -0.00609 7 1PY -0.05640 0.01108 -0.22261 0.22132 -0.01831 8 1PZ 0.07419 -0.00773 -0.08352 0.18965 -0.00139 9 3 C 1S 0.36986 -0.03674 -0.47501 0.36557 -0.00401 10 1PX 0.06585 -0.02045 -0.06608 -0.08821 -0.02681 11 1PY -0.11095 0.01423 0.01962 0.09059 0.00639 12 1PZ -0.08317 0.01211 0.08278 0.10793 0.01290 13 4 C 1S 0.07334 0.59535 -0.01446 -0.02068 0.44376 14 1PX 0.00924 -0.00095 -0.00509 0.01365 -0.00234 15 1PY -0.01892 -0.18299 -0.01087 0.01309 0.32415 16 1PZ 0.00005 0.00062 0.00044 0.00121 0.00115 17 5 C 1S 0.07334 0.59535 0.01428 -0.02050 -0.44375 18 1PX 0.00911 -0.00223 0.00518 0.01376 0.00005 19 1PY 0.01899 0.18297 -0.01088 -0.01312 0.32417 20 1PZ 0.00008 0.00082 -0.00043 0.00120 -0.00078 21 6 C 1S 0.36984 -0.03656 0.47503 0.36557 0.00418 22 1PX 0.06521 -0.02041 0.06624 -0.08772 0.02687 23 1PY 0.11146 -0.01437 0.02015 -0.09127 0.00647 24 1PZ -0.08297 0.01209 -0.08254 0.10773 -0.01287 25 7 H 1S 0.17747 -0.02868 0.14405 -0.20638 0.01939 26 8 H 1S 0.17748 -0.02868 -0.14403 -0.20640 -0.01944 27 9 H 1S 0.12372 -0.01019 -0.21239 0.21837 0.00281 28 10 H 1S 0.02616 0.22913 -0.00774 -0.01079 0.31488 29 11 H 1S 0.02616 0.22913 0.00767 -0.01068 -0.31487 30 12 H 1S 0.12371 -0.01014 0.21239 0.21836 -0.00263 31 13 H 1S 0.04038 0.22583 -0.01963 0.00576 0.30988 32 14 H 1S 0.04036 0.22584 0.01955 0.00590 -0.30988 33 15 H 1S 0.15106 -0.00522 0.16745 0.23256 -0.01439 34 16 H 1S 0.15105 -0.00543 -0.16745 0.23257 0.01432 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.30568 -0.01049 -0.00447 -0.01042 0.00005 2 1PX 0.08903 0.19589 0.00648 0.19379 -0.03865 3 1PY -0.16434 -0.30560 0.00606 0.29793 -0.02613 4 1PZ -0.10801 -0.23592 -0.05696 -0.23898 -0.00106 5 2 C 1S -0.30567 -0.01049 -0.00479 -0.01040 -0.00051 6 1PX -0.08639 0.19234 0.00639 0.19608 -0.03737 7 1PY -0.16507 0.30712 -0.00620 -0.29640 0.02583 8 1PZ 0.10910 -0.23688 -0.05707 -0.23903 -0.00297 9 3 C 1S 0.23732 0.05449 -0.01195 0.01603 -0.01100 10 1PX -0.20576 0.08654 -0.04072 -0.27898 0.00128 11 1PY 0.13523 0.36359 0.02541 0.11569 -0.00988 12 1PZ 0.25528 -0.10608 -0.00068 0.34605 -0.05090 13 4 C 1S -0.02854 0.00425 0.00075 -0.00646 -0.00168 14 1PX 0.00672 -0.03097 0.49869 -0.03033 0.00455 15 1PY -0.02057 -0.00102 -0.00386 0.05553 0.61015 16 1PZ -0.00007 0.00622 -0.24611 0.03332 -0.00347 17 5 C 1S 0.02871 0.00441 0.00076 -0.00660 -0.00168 18 1PX -0.00698 -0.03106 0.49865 -0.02976 0.00884 19 1PY -0.02045 0.00069 0.00764 -0.05568 -0.61010 20 1PZ 0.00011 0.00624 -0.24611 0.03322 -0.00416 21 6 C 1S -0.23733 0.05450 -0.01212 0.01605 -0.01071 22 1PX 0.20598 0.09030 -0.04040 -0.27988 0.00128 23 1PY 0.13686 -0.36289 -0.02509 -0.11791 0.01445 24 1PZ -0.25421 -0.10532 -0.00095 0.34458 -0.05064 25 7 H 1S 0.26381 0.26117 0.02707 0.11399 -0.00828 26 8 H 1S -0.26381 0.26118 0.02698 0.11402 -0.00687 27 9 H 1S 0.19624 0.26262 0.01202 0.08462 -0.01096 28 10 H 1S -0.02369 0.01759 -0.30532 0.04300 0.24458 29 11 H 1S 0.02390 0.01775 -0.30532 0.04278 0.24458 30 12 H 1S -0.19625 0.26262 0.01143 0.08465 -0.01416 31 13 H 1S -0.01266 -0.01484 0.30131 -0.00141 0.24881 32 14 H 1S 0.01240 -0.01483 0.30130 -0.00134 0.24880 33 15 H 1S -0.26024 -0.14079 0.00853 0.27944 -0.02683 34 16 H 1S 0.26026 -0.14080 0.00844 0.27946 -0.02825 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S 0.04870 -0.08272 -0.05118 0.00656 -0.00415 2 1PX -0.18451 -0.22572 0.07240 0.03934 0.43157 3 1PY 0.01339 -0.00601 -0.42021 -0.00494 -0.02262 4 1PZ 0.22341 0.27374 -0.13519 0.00093 0.34475 5 2 C 1S -0.04868 0.08271 -0.05110 -0.00780 -0.00306 6 1PX 0.18146 0.21808 0.06856 -0.03982 0.43670 7 1PY 0.01456 -0.00417 0.42068 0.00456 0.02750 8 1PZ -0.22599 -0.28001 -0.13558 -0.00587 0.33772 9 3 C 1S -0.04189 -0.03545 0.00256 -0.00778 -0.00112 10 1PX 0.01928 -0.25131 -0.09378 -0.02054 0.33055 11 1PY 0.49533 -0.11295 -0.32708 0.00641 -0.01882 12 1PZ -0.02617 0.30126 0.07915 -0.05888 0.27966 13 4 C 1S 0.00130 -0.00419 -0.00351 0.00222 0.01227 14 1PX -0.00452 0.03623 0.00449 0.44939 0.01730 15 1PY -0.00167 -0.00298 -0.00470 0.00328 0.03799 16 1PZ 0.00047 -0.01398 0.03937 -0.22180 -0.05700 17 5 C 1S -0.00144 0.00411 -0.00352 -0.00239 0.01225 18 1PX 0.00379 -0.03661 0.01539 -0.44918 0.01473 19 1PY 0.00415 -0.00285 0.00474 0.00021 -0.03780 20 1PZ 0.00017 0.01403 0.03401 0.22319 -0.05567 21 6 C 1S 0.04200 0.03545 0.00229 0.00783 0.00014 22 1PX -0.02549 0.24955 -0.09815 0.01592 0.33229 23 1PY 0.49505 -0.11092 0.32602 0.01447 0.02318 24 1PZ 0.02471 -0.30333 0.07693 0.05957 0.27768 25 7 H 1S -0.16872 -0.31501 0.23515 0.02422 0.01177 26 8 H 1S 0.16874 0.31507 0.23528 -0.01855 0.01718 27 9 H 1S 0.33673 -0.11977 -0.27386 0.00357 -0.01666 28 10 H 1S 0.00251 -0.02946 0.00523 -0.34661 -0.00245 29 11 H 1S -0.00442 0.02948 -0.00323 0.34664 -0.00027 30 12 H 1S -0.33662 0.11970 -0.27375 -0.01011 -0.01635 31 13 H 1S -0.00264 0.02490 -0.01069 0.34833 0.02975 32 14 H 1S -0.00014 -0.02518 -0.00224 -0.34866 0.02759 33 15 H 1S 0.15328 -0.28753 0.20830 0.03109 0.01052 34 16 H 1S -0.15304 0.28759 0.20874 -0.02596 0.01344 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 0.00259 0.00003 0.00040 0.00017 0.00118 2 1PX 0.02521 -0.32821 -0.33830 -0.02297 -0.43717 3 1PY 0.01228 -0.00210 -0.00279 0.00063 -0.00231 4 1PZ 0.03152 -0.26783 -0.27609 -0.01902 -0.35695 5 2 C 1S 0.00266 -0.00011 0.00026 -0.00018 -0.00130 6 1PX 0.02558 0.32912 -0.33973 0.02305 0.43914 7 1PY -0.01201 0.00140 -0.00100 0.00087 0.00240 8 1PZ 0.03106 0.26673 -0.27438 0.01888 0.35449 9 3 C 1S -0.00807 -0.00051 -0.00024 -0.00457 0.00097 10 1PX 0.03108 0.43781 0.43222 -0.00823 -0.32962 11 1PY 0.01787 0.00054 0.00077 0.00189 -0.00094 12 1PZ -0.00178 0.35326 0.34967 -0.01400 -0.26760 13 4 C 1S 0.00085 0.01346 0.00671 -0.00033 -0.00600 14 1PX 0.31440 0.04055 0.01148 0.31234 -0.02060 15 1PY 0.00228 0.00950 0.00708 0.00030 -0.00406 16 1PZ 0.63040 -0.02636 0.00111 0.63346 -0.02661 17 5 C 1S 0.00087 -0.01343 0.00672 0.00031 0.00605 18 1PX 0.31453 -0.04046 0.01157 -0.31234 0.02068 19 1PY -0.00079 0.00913 -0.00701 -0.00117 -0.00398 20 1PZ 0.63035 0.02653 0.00114 -0.63344 0.02658 21 6 C 1S -0.00810 0.00083 -0.00055 0.00465 -0.00045 22 1PX 0.03172 -0.43576 0.43006 0.00814 0.32864 23 1PY -0.01772 -0.00386 0.00373 0.00206 0.00307 24 1PZ -0.00189 -0.35576 0.35227 0.01412 0.26882 25 7 H 1S -0.01046 -0.00069 0.00028 0.00104 -0.00125 26 8 H 1S -0.01013 -0.00010 -0.00042 -0.00106 0.00029 27 9 H 1S 0.01229 0.00012 0.00087 0.00063 -0.00125 28 10 H 1S -0.00089 -0.02569 0.00073 -0.00059 0.00278 29 11 H 1S -0.00096 0.02568 0.00072 0.00059 -0.00279 30 12 H 1S 0.01242 -0.00028 0.00096 -0.00065 0.00110 31 13 H 1S 0.00202 0.02826 -0.00304 0.00098 0.00288 32 14 H 1S 0.00209 -0.02822 -0.00305 -0.00096 -0.00292 33 15 H 1S -0.01814 0.00068 -0.00039 -0.00098 -0.00042 34 16 H 1S -0.01785 -0.00076 -0.00037 0.00094 0.00048 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 -0.02252 0.00691 0.37226 -0.05952 2 1PX -0.01796 -0.25644 -0.00394 0.12716 0.05813 3 1PY 0.58440 -0.01618 -0.00373 -0.02066 0.03658 4 1PZ 0.01880 0.31337 0.00417 -0.15430 -0.07284 5 2 C 1S -0.27560 -0.02256 0.00703 -0.37266 0.06002 6 1PX 0.01219 -0.25425 -0.00399 -0.12618 -0.05844 7 1PY 0.58452 0.01423 0.00372 -0.02190 0.03644 8 1PZ -0.01978 0.31537 0.00416 0.15455 0.07321 9 3 C 1S 0.01078 -0.09655 0.00390 0.13932 -0.03090 10 1PX 0.00309 -0.20129 -0.01269 -0.02751 -0.07846 11 1PY 0.14222 0.02340 0.01077 -0.17609 0.03605 12 1PZ -0.00278 0.24760 -0.00075 0.03532 0.08511 13 4 C 1S 0.00070 0.00045 -0.01227 0.00164 -0.05296 14 1PX 0.00025 -0.00232 0.38675 0.00016 -0.00878 15 1PY 0.00064 -0.00011 -0.01012 -0.01913 0.57268 16 1PZ -0.00123 0.00318 -0.19050 0.00282 0.00474 17 5 C 1S -0.00069 0.00048 -0.01226 -0.00173 0.05295 18 1PX -0.00024 -0.00228 0.38667 0.00004 0.00472 19 1PY 0.00063 0.00005 0.01306 -0.01907 0.57274 20 1PZ 0.00125 0.00323 -0.19052 -0.00292 -0.00408 21 6 C 1S -0.01078 -0.09655 0.00394 -0.13909 0.03067 22 1PX -0.00452 -0.20190 -0.01259 0.02965 0.07850 23 1PY 0.14215 -0.02499 -0.01080 -0.17522 0.03583 24 1PZ 0.00249 0.24683 -0.00081 -0.03495 -0.08459 25 7 H 1S 0.05689 0.40059 0.00015 -0.45723 -0.02038 26 8 H 1S -0.05691 0.40067 0.00006 0.45732 0.02018 27 9 H 1S -0.22333 0.08132 -0.00870 0.06359 0.00023 28 10 H 1S -0.00049 -0.00293 0.40621 0.00853 -0.26437 29 11 H 1S 0.00048 -0.00296 0.40622 -0.00836 0.26436 30 12 H 1S 0.22330 0.08130 -0.00867 -0.06315 -0.00085 31 13 H 1S -0.00133 0.00361 -0.38522 0.01014 -0.25449 32 14 H 1S 0.00133 0.00358 -0.38523 -0.01019 0.25453 33 15 H 1S -0.09146 -0.23748 -0.00124 0.23436 0.06958 34 16 H 1S 0.09148 -0.23756 -0.00122 -0.23460 -0.06926 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23256 0.23402 1 1 C 1S -0.26212 -0.25929 -0.05493 0.04560 -0.29535 2 1PX 0.20341 0.09865 0.08361 -0.08197 -0.06702 3 1PY 0.14927 0.16075 0.06693 0.23807 0.23822 4 1PZ -0.25171 -0.12200 -0.10301 0.09770 0.07909 5 2 C 1S 0.26287 -0.25798 -0.05481 -0.04449 -0.29544 6 1PX -0.20417 0.09895 0.08342 0.07958 -0.06400 7 1PY 0.14815 -0.15939 -0.06671 0.23954 -0.23778 8 1PZ 0.25243 -0.12191 -0.10350 -0.09890 0.07958 9 3 C 1S -0.15735 0.10552 0.43913 -0.19596 0.10526 10 1PX -0.26253 0.05989 -0.09081 -0.04419 0.20253 11 1PY 0.14482 -0.44903 0.05185 -0.37610 0.14107 12 1PZ 0.32611 -0.07342 0.11199 0.05505 -0.24906 13 4 C 1S 0.01779 -0.00393 0.02473 -0.02372 -0.01402 14 1PX 0.00478 0.00862 -0.00014 -0.00603 -0.00089 15 1PY -0.15515 -0.00299 0.01869 0.01383 -0.01069 16 1PZ 0.00001 -0.00316 0.00478 0.00237 -0.00154 17 5 C 1S -0.01784 -0.00381 0.02473 0.02380 -0.01410 18 1PX -0.00378 0.00865 0.00000 0.00596 -0.00094 19 1PY -0.15516 0.00378 -0.01867 0.01381 0.01066 20 1PZ -0.00019 -0.00314 0.00484 -0.00236 -0.00158 21 6 C 1S 0.15709 0.10621 0.43864 0.19631 0.10613 22 1PX 0.26280 0.05660 -0.09099 0.04714 0.20541 23 1PY 0.14575 0.45008 -0.05191 -0.37541 -0.14085 24 1PZ -0.32461 -0.07489 0.11159 -0.05309 -0.24805 25 7 H 1S -0.01734 0.10733 -0.03593 0.14998 0.33783 26 8 H 1S 0.01690 0.10669 -0.03581 -0.15138 0.33727 27 9 H 1S 0.00990 0.34639 -0.33423 0.46263 -0.21519 28 10 H 1S 0.07050 0.01276 -0.02538 0.00503 0.01346 29 11 H 1S -0.07053 0.01308 -0.02538 -0.00510 0.01352 30 12 H 1S -0.01077 0.34635 -0.33334 -0.46250 -0.21700 31 13 H 1S 0.06659 -0.00513 -0.01680 0.01306 0.01182 32 14 H 1S -0.06651 -0.00485 -0.01673 -0.01314 0.01182 33 15 H 1S 0.22161 -0.16987 -0.37972 0.04839 0.22325 34 16 H 1S -0.22120 -0.17027 -0.37978 -0.04987 0.22309 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S 0.00192 0.00048 0.00813 -0.01973 2 1PX -0.00932 0.02390 0.00886 -0.18600 3 1PY 0.00835 -0.00376 -0.00612 0.00304 4 1PZ 0.01034 -0.02908 -0.00801 0.22776 5 2 C 1S -0.00186 -0.00102 0.00818 0.01967 6 1PX 0.00921 -0.02429 0.00804 0.18502 7 1PY 0.00848 -0.00436 0.00590 0.00445 8 1PZ -0.01042 0.02969 -0.00712 -0.22836 9 3 C 1S 0.00452 -0.04403 0.01750 0.35957 10 1PX -0.00920 0.02046 -0.00307 -0.10505 11 1PY -0.01797 0.01867 0.00352 -0.08898 12 1PZ -0.00024 -0.01116 0.02257 0.13223 13 4 C 1S 0.53884 -0.07283 -0.37484 -0.02187 14 1PX -0.07278 -0.43453 -0.02547 -0.04799 15 1PY -0.20280 0.03267 -0.29656 0.00484 16 1PZ 0.03619 0.21291 0.01311 0.02846 17 5 C 1S -0.53879 0.09783 -0.36907 0.02346 18 1PX 0.07422 0.43513 0.00190 0.04795 19 1PY -0.20228 0.01598 0.29809 0.00391 20 1PZ -0.03641 -0.21329 -0.00097 -0.02854 21 6 C 1S -0.00452 0.04285 0.01882 -0.35982 22 1PX 0.00931 -0.02048 -0.00407 0.10665 23 1PY -0.01781 0.01868 -0.00266 -0.08818 24 1PZ 0.00037 0.00954 0.02270 -0.13175 25 7 H 1S 0.01098 -0.02608 -0.01626 0.21107 26 8 H 1S -0.01104 0.02712 -0.01549 -0.21093 27 9 H 1S 0.01598 0.00715 -0.01757 -0.14268 28 10 H 1S -0.33568 -0.31213 0.34388 -0.02611 29 11 H 1S 0.33564 0.28832 0.36421 0.02456 30 12 H 1S -0.01589 -0.00604 -0.01733 0.14282 31 13 H 1S -0.21933 0.38657 0.39369 0.05659 32 14 H 1S 0.21927 -0.41211 0.36663 -0.05828 33 15 H 1S 0.01035 -0.04911 -0.03259 0.41831 34 16 H 1S -0.01046 0.05124 -0.03096 -0.41794 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.03936 1.00724 3 1PY -0.01491 -0.02131 0.98051 4 1PZ -0.04866 -0.03386 0.02608 1.02154 5 2 C 1S 0.26360 -0.02117 0.47541 0.02207 1.10525 6 1PX -0.01637 0.18813 -0.01412 0.08562 0.03898 7 1PY -0.47555 0.02276 -0.67122 -0.02079 0.01522 8 1PZ 0.02296 0.08510 0.02302 0.15229 -0.04888 9 3 C 1S -0.00330 0.00693 -0.01262 -0.00857 0.32463 10 1PX 0.00403 0.00665 -0.00798 -0.00122 0.25953 11 1PY 0.02078 0.00143 0.03177 -0.00212 -0.30511 12 1PZ -0.00520 -0.00198 0.01031 0.00720 -0.32004 13 4 C 1S -0.00059 0.00085 -0.00033 0.00052 -0.00208 14 1PX -0.00061 0.00424 -0.00021 0.00399 -0.00218 15 1PY -0.00046 0.00255 -0.00023 0.00181 -0.00156 16 1PZ 0.00010 0.00626 -0.00006 0.00580 0.00127 17 5 C 1S -0.00207 0.01068 0.00055 0.00804 -0.00059 18 1PX -0.00218 0.01194 0.00103 0.00933 -0.00061 19 1PY 0.00153 -0.00904 -0.00031 -0.00668 0.00045 20 1PZ 0.00125 -0.00546 -0.00022 -0.00429 0.00009 21 6 C 1S 0.32463 -0.26675 -0.27949 0.32900 -0.00330 22 1PX 0.25814 0.43151 -0.20775 0.65543 0.00437 23 1PY 0.30713 -0.21592 -0.11132 0.27560 -0.02075 24 1PZ -0.31923 0.65579 0.26365 0.16091 -0.00506 25 7 H 1S 0.56175 0.46730 -0.32969 -0.56881 -0.02343 26 8 H 1S -0.02343 0.00348 -0.02478 -0.00396 0.56175 27 9 H 1S 0.05296 -0.00535 0.07931 0.00585 -0.01507 28 10 H 1S -0.00006 0.00168 0.00028 0.00140 0.00064 29 11 H 1S 0.00064 -0.00234 -0.00021 -0.00141 -0.00006 30 12 H 1S -0.01507 0.00771 -0.00173 -0.00785 0.05296 31 13 H 1S 0.00087 -0.00176 0.00104 -0.00059 0.00292 32 14 H 1S 0.00290 -0.00696 -0.00103 -0.00244 0.00087 33 15 H 1S 0.00440 0.00998 0.01019 -0.01284 -0.02034 34 16 H 1S -0.02034 0.00060 -0.02745 -0.00046 0.00440 6 7 8 9 10 6 1PX 1.00646 7 1PY 0.02142 0.98086 8 1PZ -0.03356 -0.02642 1.02198 9 3 C 1S -0.26788 0.27740 0.32985 1.12079 10 1PX 0.43405 0.21274 0.65631 -0.03317 1.04319 11 1PY 0.22093 -0.10799 -0.26983 0.03606 0.03262 12 1PZ 0.65661 -0.25790 0.15503 0.04077 -0.02946 13 4 C 1S 0.01074 -0.00045 0.00800 -0.00763 0.00577 14 1PX 0.01191 -0.00092 0.00922 -0.00574 -0.00336 15 1PY 0.00917 -0.00023 0.00671 -0.00455 0.00168 16 1PZ -0.00549 0.00016 -0.00426 0.00270 -0.01062 17 5 C 1S 0.00084 0.00034 0.00050 -0.00076 -0.00156 18 1PX 0.00427 0.00026 0.00397 -0.00344 -0.00033 19 1PY -0.00253 -0.00026 -0.00177 0.00053 0.00245 20 1PZ 0.00631 0.00012 0.00577 -0.00532 0.00540 21 6 C 1S 0.00679 0.01267 -0.00860 -0.01945 0.00518 22 1PX 0.00671 0.00787 -0.00171 0.00491 -0.16356 23 1PY -0.00181 0.03183 0.00196 -0.01244 0.00103 24 1PZ -0.00147 -0.01026 0.00709 -0.00625 -0.11628 25 7 H 1S 0.00352 0.02481 -0.00377 0.03978 0.02495 26 8 H 1S 0.46126 0.33332 -0.57162 -0.00896 -0.01562 27 9 H 1S 0.00768 0.00179 -0.00788 0.55677 0.03683 28 10 H 1S -0.00234 0.00019 -0.00139 0.00076 -0.00159 29 11 H 1S 0.00169 -0.00026 0.00139 -0.00063 0.00031 30 12 H 1S -0.00456 -0.07935 0.00599 0.00669 -0.00339 31 13 H 1S -0.00704 0.00098 -0.00246 0.00616 -0.01981 32 14 H 1S -0.00177 -0.00106 -0.00060 0.00019 -0.00070 33 15 H 1S 0.00038 0.02746 -0.00047 0.00206 0.00027 34 16 H 1S 0.01002 -0.01012 -0.01287 0.55286 -0.46914 11 12 13 14 15 11 1PY 1.10312 12 1PZ -0.04201 1.05733 13 4 C 1S 0.00012 -0.00001 1.11725 14 1PX -0.00151 -0.00459 0.00190 1.11007 15 1PY 0.00016 -0.00074 0.06645 0.00328 1.03320 16 1PZ -0.00029 -0.00608 -0.00121 -0.05560 -0.00181 17 5 C 1S 0.00083 -0.00233 0.32464 0.00087 -0.51250 18 1PX 0.00127 -0.00528 -0.00274 0.29030 0.00364 19 1PY -0.00008 0.00208 0.51249 0.00230 -0.61029 20 1PZ 0.00229 -0.00442 0.00057 0.35065 -0.00007 21 6 C 1S 0.01248 -0.00596 -0.00077 -0.00347 -0.00054 22 1PX -0.00253 -0.11422 -0.00154 -0.00025 -0.00245 23 1PY 0.00438 -0.00380 -0.00085 -0.00130 -0.00011 24 1PZ 0.00275 -0.11539 -0.00237 -0.00533 -0.00214 25 7 H 1S -0.03281 -0.03190 0.00013 -0.00013 0.00000 26 8 H 1S 0.00381 0.02036 -0.00033 0.00043 -0.00023 27 9 H 1S 0.80888 -0.04749 -0.00096 -0.00027 -0.00050 28 10 H 1S -0.00023 -0.00059 0.55438 -0.62432 0.42287 29 11 H 1S -0.00050 0.00025 -0.00363 0.01066 0.01773 30 12 H 1S -0.00205 0.00372 0.00059 0.00075 -0.00027 31 13 H 1S -0.00025 -0.01626 0.55330 0.62223 0.42404 32 14 H 1S -0.00044 -0.00089 -0.00362 -0.00956 0.01477 33 15 H 1S -0.01239 -0.00009 0.00058 0.00065 -0.00129 34 16 H 1S -0.31887 0.58105 -0.00004 0.00416 -0.00106 16 17 18 19 20 16 1PZ 1.02804 17 5 C 1S 0.00001 1.11725 18 1PX 0.35067 0.00238 1.11013 19 1PY 0.00091 -0.06643 -0.00268 1.03316 20 1PZ 0.82643 -0.00128 -0.05560 0.00142 1.02808 21 6 C 1S -0.00538 -0.00766 -0.00581 0.00452 0.00269 22 1PX 0.00551 0.00580 -0.00333 -0.00171 -0.01058 23 1PY -0.00230 -0.00011 0.00144 0.00019 0.00020 24 1PZ -0.00447 -0.00007 -0.00469 0.00076 -0.00610 25 7 H 1S -0.00088 -0.00033 0.00042 0.00023 0.00034 26 8 H 1S 0.00035 0.00014 -0.00010 -0.00001 -0.00087 27 9 H 1S 0.00130 0.00058 0.00073 0.00027 0.00090 28 10 H 1S 0.30816 -0.00363 0.01078 -0.01765 -0.00621 29 11 H 1S -0.00619 0.55438 -0.62133 -0.42760 0.30768 30 12 H 1S 0.00092 -0.00093 -0.00026 0.00049 0.00128 31 13 H 1S -0.30771 -0.00362 -0.00944 -0.01484 0.00546 32 14 H 1S 0.00546 0.55330 0.62518 -0.41931 -0.30821 33 15 H 1S 0.00027 -0.00002 0.00423 0.00109 0.00925 34 16 H 1S 0.00911 0.00057 0.00061 0.00127 0.00024 21 22 23 24 25 21 6 C 1S 1.12080 22 1PX -0.03299 1.04428 23 1PY -0.03632 -0.03343 1.10262 24 1PZ 0.04071 -0.02991 0.04151 1.05678 25 7 H 1S -0.00895 -0.01577 -0.00393 0.02022 0.86293 26 8 H 1S 0.03978 0.02560 0.03301 -0.03116 -0.01268 27 9 H 1S 0.00669 -0.00331 0.00202 0.00380 -0.01331 28 10 H 1S -0.00063 0.00031 0.00050 0.00025 -0.00012 29 11 H 1S 0.00076 -0.00158 0.00021 -0.00059 -0.00022 30 12 H 1S 0.55677 0.04496 -0.80856 -0.04601 -0.02247 31 13 H 1S 0.00019 -0.00070 0.00044 -0.00089 0.00047 32 14 H 1S 0.00613 -0.01974 0.00007 -0.01632 0.00185 33 15 H 1S 0.55286 -0.47526 0.31517 0.57808 0.08889 34 16 H 1S 0.00206 0.00031 0.01239 0.00002 0.00670 26 27 28 29 30 26 8 H 1S 0.86293 27 9 H 1S -0.02247 0.85258 28 10 H 1S -0.00021 0.00013 0.85995 29 11 H 1S -0.00013 -0.00045 -0.02597 0.85995 30 12 H 1S -0.01331 0.00712 -0.00045 0.00012 0.85257 31 13 H 1S 0.00188 0.00643 -0.00606 0.09098 0.00036 32 14 H 1S 0.00047 0.00036 0.09098 -0.00606 0.00639 33 15 H 1S 0.00670 -0.00271 0.00019 0.00228 -0.00078 34 16 H 1S 0.08889 -0.00078 0.00225 0.00019 -0.00271 31 32 33 34 31 13 H 1S 0.85182 32 14 H 1S -0.02603 0.85181 33 15 H 1S 0.00145 0.00910 0.84514 34 16 H 1S 0.00897 0.00143 0.03339 0.84517 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.00000 1.00724 3 1PY 0.00000 0.00000 0.98051 4 1PZ 0.00000 0.00000 0.00000 1.02154 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10525 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 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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 0.86293 27 9 H 1S 0.00000 0.85258 28 10 H 1S 0.00000 0.00000 0.85995 29 11 H 1S 0.00000 0.00000 0.00000 0.85995 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85257 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 0.85182 32 14 H 1S 0.00000 0.85181 33 15 H 1S 0.00000 0.00000 0.84514 34 16 H 1S 0.00000 0.00000 0.00000 0.84517 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.00724 3 1PY 0.98051 4 1PZ 1.02154 5 2 C 1S 1.10525 6 1PX 1.00646 7 1PY 0.98086 8 1PZ 1.02198 9 3 C 1S 1.12079 10 1PX 1.04319 11 1PY 1.10312 12 1PZ 1.05733 13 4 C 1S 1.11725 14 1PX 1.11007 15 1PY 1.03320 16 1PZ 1.02804 17 5 C 1S 1.11725 18 1PX 1.11013 19 1PY 1.03316 20 1PZ 1.02808 21 6 C 1S 1.12080 22 1PX 1.04428 23 1PY 1.10262 24 1PZ 1.05678 25 7 H 1S 0.86293 26 8 H 1S 0.86293 27 9 H 1S 0.85258 28 10 H 1S 0.85995 29 11 H 1S 0.85995 30 12 H 1S 0.85257 31 13 H 1S 0.85182 32 14 H 1S 0.85181 33 15 H 1S 0.84514 34 16 H 1S 0.84517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114542 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.324431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288550 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.288612 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324463 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 0.862932 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852577 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859955 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859950 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852575 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 0.851816 0.000000 0.000000 0.000000 14 H 0.000000 0.851811 0.000000 0.000000 15 H 0.000000 0.000000 0.845137 0.000000 16 H 0.000000 0.000000 0.000000 0.845168 Mulliken charges: 1 1 C -0.114542 2 C -0.114550 3 C -0.324431 4 C -0.288550 5 C -0.288612 6 C -0.324463 7 H 0.137068 8 H 0.137067 9 H 0.147423 10 H 0.140045 11 H 0.140050 12 H 0.147425 13 H 0.148184 14 H 0.148189 15 H 0.154863 16 H 0.154832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022526 2 C 0.022518 3 C -0.022176 4 C -0.000320 5 C -0.000373 6 C -0.022175 APT charges: 1 1 C -0.114542 2 C -0.114550 3 C -0.324431 4 C -0.288550 5 C -0.288612 6 C -0.324463 7 H 0.137068 8 H 0.137067 9 H 0.147423 10 H 0.140045 11 H 0.140050 12 H 0.147425 13 H 0.148184 14 H 0.148189 15 H 0.154863 16 H 0.154832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022526 2 C 0.022518 3 C -0.022176 4 C -0.000320 5 C -0.000373 6 C -0.022175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0005 Z= -0.0384 Tot= 0.0949 N-N= 1.329665868315D+02 E-N=-2.239812668406D+02 KE=-2.079568248241D+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 -0.934246 4 O -0.809426 -0.811147 5 O -0.752261 -0.773716 6 O -0.676066 -0.681788 7 O -0.620686 -0.599655 8 O -0.584405 -0.577316 9 O -0.550377 -0.498392 10 O -0.526688 -0.485385 11 O -0.520763 -0.505438 12 O -0.455670 -0.459177 13 O -0.439381 -0.442315 14 O -0.438292 -0.466737 15 O -0.436702 -0.417867 16 O -0.387497 -0.375511 17 O -0.350913 -0.350706 18 V 0.011036 -0.262945 19 V 0.046790 -0.239684 20 V 0.073961 -0.220878 21 V 0.161493 -0.180548 22 V 0.190059 -0.207062 23 V 0.205627 -0.232556 24 V 0.213644 -0.242722 25 V 0.215346 -0.156364 26 V 0.215856 -0.145936 27 V 0.216130 -0.181608 28 V 0.230465 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236313 -0.217052 32 V 0.243669 -0.191235 33 V 0.243686 -0.218499 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079568248241D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.010 -0.104 52.733 -15.583 -0.043 24.004 This type of calculation cannot be archived. AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 13:58:42 2018.