Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9596. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25912 0.70742 -0.28503 C 0.37743 1.41067 0.50985 C -1.45745 0.68887 -0.25414 C -1.45549 -0.69288 -0.25387 C 0.38185 -1.40984 0.50958 C 1.26133 -0.70368 -0.28515 H 1.84445 1.2257 -1.04407 H 0.06257 1.04008 1.48041 H -1.98587 1.24438 0.51048 H -1.98205 -1.24958 0.51115 H 0.06572 -1.04045 1.48016 H 1.84833 -1.22 -1.04424 H 0.26985 -2.48042 0.4006 H -1.29118 -1.24508 -1.17131 H -1.29459 1.24118 -1.17177 H 0.26207 2.48092 0.40114 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 1.259117 0.707420 -0.285030 2 6 0 0.377431 1.410667 0.509853 3 6 0 -1.457453 0.688867 -0.254140 4 6 0 -1.455487 -0.692883 -0.253874 5 6 0 0.381849 -1.409843 0.509577 6 6 0 1.261325 -0.703684 -0.285145 7 1 0 1.844453 1.225700 -1.044070 8 1 0 0.062568 1.040078 1.480411 9 1 0 -1.985866 1.244381 0.510480 10 1 0 -1.982049 -1.249579 0.511145 11 1 0 0.065715 -1.040445 1.480155 12 1 0 1.848334 -1.219997 -1.044241 13 1 0 0.269853 -2.480420 0.400601 14 1 0 -1.291182 -1.245083 -1.171307 15 1 0 -1.294588 1.241182 -1.171766 16 1 0 0.262065 2.480915 0.401142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379770 0.000000 3 C 2.716809 2.114587 0.000000 4 C 3.054651 2.892713 1.381751 0.000000 5 C 2.425655 2.820513 2.893247 2.114874 0.000000 6 C 1.411106 2.425648 3.054818 2.717013 1.379754 7 H 1.089667 2.145004 3.437261 3.898073 3.391035 8 H 2.158512 1.085568 2.332912 2.883642 2.654538 9 H 3.383944 2.369140 1.082802 2.149077 3.556822 10 H 3.868966 3.555848 2.149054 1.082789 2.369325 11 H 2.755924 2.654544 2.884153 2.332748 1.085549 12 H 2.153721 3.391041 3.898237 3.437697 2.144987 13 H 3.407500 3.894107 3.668331 2.569129 1.081921 14 H 3.331933 3.558592 2.146859 1.083330 2.377299 15 H 2.755469 2.377439 1.083335 2.146863 3.558833 16 H 2.147144 1.081923 2.568574 3.667700 3.894111 6 7 8 9 10 6 C 0.000000 7 H 2.153724 0.000000 8 H 2.755887 3.095573 0.000000 9 H 3.869396 4.133802 2.275651 0.000000 10 H 3.384014 4.815373 3.219078 2.493963 0.000000 11 H 2.158512 3.830279 2.080525 3.220199 2.275094 12 H 1.089672 2.445700 3.830244 4.815746 4.134239 13 H 2.147104 4.278056 3.688206 4.355971 2.568706 14 H 2.755665 3.994141 3.753160 3.083573 1.818780 15 H 3.331860 3.141675 2.986027 1.818743 3.083615 16 H 3.407518 2.483577 1.811251 2.567911 4.354852 11 12 13 14 15 11 H 0.000000 12 H 3.095569 0.000000 13 H 1.811253 2.483513 0.000000 14 H 2.985515 3.142186 2.536490 0.000000 15 H 3.753522 3.993948 4.332451 2.486267 0.000000 16 H 3.688197 4.278099 4.961341 4.332232 2.536562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991537 3.8661910 2.4556535 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.379386299261 1.336830060926 -0.538628639656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.713241224061 2.665774294699 0.963482538030 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.754187021553 1.301769971983 -0.480254999412 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 -2.750471819975 -1.309359112132 -0.479752332260 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.721590034116 -2.664217160366 0.962960973617 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.383558814562 -1.329770044094 -0.538845958162 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 3.485511034979 2.316237321078 -1.973006363562 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 0.118236384682 1.965462576839 2.797571354111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.752742876609 2.351539294966 0.964667396315 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 -3.745529791960 -2.361362091405 0.965924064194 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 0.124183352823 -1.966156106330 2.797087584221 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.492845062101 -2.305460212942 -1.973329506731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.509948266138 -4.687314494532 0.757026178560 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 -2.439980367712 -2.352865882712 -2.213449447532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.446416774920 2.345494061067 -2.214316831827 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 0.495231079015 4.688249908968 0.758048520398 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 144.0469742116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860189297 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42078 -0.30388 0.28796 -0.26962 0.18320 2 1PX -0.08908 -0.01600 -0.08342 -0.15020 0.01584 3 1PY -0.06865 0.06950 0.20449 0.20370 0.12112 4 1PZ 0.05900 -0.01158 0.06472 0.17740 0.00874 5 2 C 1S 0.34939 -0.08909 0.47060 0.36868 0.04131 6 1PX 0.04162 -0.11789 0.05607 -0.05860 0.16481 7 1PY -0.09838 0.03964 0.01121 0.08485 -0.02287 8 1PZ -0.05786 0.03544 -0.05758 0.12104 -0.05065 9 3 C 1S 0.27705 0.50624 0.11910 -0.12801 -0.40900 10 1PX 0.04602 -0.04463 0.03273 0.05726 0.03736 11 1PY -0.06278 -0.14405 0.08528 0.08323 -0.27840 12 1PZ 0.01258 -0.00507 0.01094 0.06220 0.00326 13 4 C 1S 0.27703 0.50613 -0.11960 -0.12799 0.40901 14 1PX 0.04583 -0.04507 -0.03291 0.05750 -0.03654 15 1PY 0.06293 0.14399 0.08505 -0.08306 -0.27848 16 1PZ 0.01254 -0.00513 -0.01092 0.06220 -0.00313 17 5 C 1S 0.34933 -0.08954 -0.47056 0.36867 -0.04136 18 1PX 0.04132 -0.11778 -0.05600 -0.05835 -0.16474 19 1PY 0.09853 -0.04000 0.01104 -0.08505 -0.02328 20 1PZ -0.05783 0.03550 0.05755 0.12101 0.05072 21 6 C 1S 0.42077 -0.30415 -0.28772 -0.26962 -0.18318 22 1PX -0.08928 -0.01569 0.08280 -0.14957 -0.01622 23 1PY 0.06837 -0.06936 0.20482 -0.20420 0.12115 24 1PZ 0.05900 -0.01165 -0.06468 0.17736 -0.00868 25 7 H 1S 0.13873 -0.12356 0.13524 -0.18306 0.11909 26 8 H 1S 0.16154 -0.00768 0.17523 0.23629 -0.03392 27 9 H 1S 0.11321 0.21072 0.07923 -0.01904 -0.28971 28 10 H 1S 0.11320 0.21065 -0.07943 -0.01903 0.28971 29 11 H 1S 0.16152 -0.00783 -0.17525 0.23629 0.03400 30 12 H 1S 0.13872 -0.12369 -0.13514 -0.18306 -0.11912 31 13 H 1S 0.12143 -0.01640 -0.22680 0.21651 0.00730 32 14 H 1S 0.11891 0.19660 -0.08218 -0.05940 0.27195 33 15 H 1S 0.11892 0.19667 0.08196 -0.05943 -0.27196 34 16 H 1S 0.12146 -0.01618 0.22681 0.21652 -0.00740 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S -0.28060 0.00134 0.02509 -0.01992 -0.01968 2 1PX -0.07018 0.12975 0.20773 0.18693 0.14004 3 1PY -0.16681 0.29744 -0.03766 -0.28581 0.05551 4 1PZ 0.11743 -0.23160 -0.13236 -0.16012 -0.07063 5 2 C 1S 0.23978 0.06016 -0.00928 -0.00421 0.02882 6 1PX -0.15008 0.01494 -0.08328 -0.24095 -0.00975 7 1PY 0.11885 0.34629 0.09858 0.04783 0.04838 8 1PZ 0.25310 -0.15527 0.15877 0.30683 0.14804 9 3 C 1S -0.14379 0.01026 -0.00303 -0.02073 0.02212 10 1PX 0.03195 -0.00572 -0.20028 0.10954 0.11653 11 1PY -0.09365 0.09563 0.04448 0.19093 -0.56121 12 1PZ 0.04985 -0.13625 0.42615 -0.22207 -0.02974 13 4 C 1S 0.14379 0.01043 -0.00307 -0.02076 0.02204 14 1PX -0.03173 -0.00550 -0.20009 0.11010 0.11490 15 1PY -0.09366 -0.09581 -0.04485 -0.19069 0.56155 16 1PZ -0.04959 -0.13629 0.42622 -0.22201 -0.03006 17 5 C 1S -0.23983 0.06005 -0.00918 -0.00423 0.02873 18 1PX 0.14971 0.01603 -0.08295 -0.24083 -0.00975 19 1PY 0.11950 -0.34616 -0.09886 -0.04851 -0.04971 20 1PZ -0.25296 -0.15545 0.15887 0.30682 0.14770 21 6 C 1S 0.28061 0.00141 0.02502 -0.01987 -0.01987 22 1PX 0.07073 0.13071 0.20757 0.18603 0.14052 23 1PY -0.16645 -0.29703 0.03838 0.28640 -0.05505 24 1PZ -0.11739 -0.23170 -0.13228 -0.16007 -0.07107 25 7 H 1S -0.25964 0.24388 0.13835 0.04719 0.10212 26 8 H 1S 0.24397 -0.14801 0.10457 0.23684 0.10555 27 9 H 1S -0.07761 -0.02120 0.28216 -0.07454 -0.25517 28 10 H 1S 0.07768 -0.02113 0.28216 -0.07457 -0.25524 29 11 H 1S -0.24389 -0.14810 0.10469 0.23687 0.10504 30 12 H 1S 0.25958 0.24396 0.13825 0.04723 0.10235 31 13 H 1S -0.18747 0.26310 0.05771 0.03521 0.03436 32 14 H 1S 0.12465 0.11921 -0.24210 0.19874 -0.17006 33 15 H 1S -0.12482 0.11904 -0.24206 0.19876 -0.17007 34 16 H 1S 0.18737 0.26318 0.05770 0.03532 0.03343 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06370 0.02328 -0.06553 0.04693 -0.02031 2 1PX 0.14291 0.28511 -0.25027 0.04279 -0.14720 3 1PY 0.00442 0.18535 -0.02508 -0.38702 0.00541 4 1PZ -0.20143 0.27558 0.20746 0.19859 0.13740 5 2 C 1S -0.05070 -0.00718 0.05266 0.00575 0.01051 6 1PX -0.08825 0.31271 0.11473 0.07388 0.10579 7 1PY 0.48459 -0.04587 0.01137 0.33012 0.05683 8 1PZ -0.11744 0.22715 -0.29404 -0.03761 -0.23673 9 3 C 1S -0.02233 0.01004 0.00113 0.00355 0.00033 10 1PX 0.00049 -0.30369 0.11839 -0.16833 -0.15844 11 1PY -0.00426 0.03369 0.00208 -0.10890 0.00082 12 1PZ -0.04548 -0.18876 -0.27033 -0.04911 0.37583 13 4 C 1S 0.02238 0.01004 -0.00106 0.00359 -0.00034 14 1PX -0.00005 -0.30281 -0.11989 -0.16853 0.15858 15 1PY -0.00280 -0.03462 0.00159 0.10839 0.00111 16 1PZ 0.04544 -0.19027 0.26929 -0.04943 -0.37578 17 5 C 1S 0.05077 -0.00686 -0.05271 0.00571 -0.01050 18 1PX 0.08673 0.31313 -0.11291 0.07463 -0.10613 19 1PY 0.48478 0.04685 0.01145 -0.32970 0.05696 20 1PZ 0.11780 0.22538 0.29541 -0.03709 0.23678 21 6 C 1S 0.06364 0.02289 0.06562 0.04700 0.02025 22 1PX -0.14266 0.28416 0.25209 0.04194 0.14711 23 1PY 0.00369 -0.18434 -0.02573 0.38711 0.00535 24 1PZ 0.20125 0.27676 -0.20594 0.19829 -0.13769 25 7 H 1S 0.12708 0.05528 -0.27236 -0.22269 -0.16173 26 8 H 1S -0.18659 0.09186 -0.20015 -0.15872 -0.18439 27 9 H 1S -0.03530 0.02565 -0.20536 -0.00873 0.28238 28 10 H 1S 0.03463 0.02436 0.20549 -0.00895 -0.28242 29 11 H 1S 0.18678 0.09067 0.20080 -0.15826 0.18461 30 12 H 1S -0.12682 0.05367 0.27289 -0.22226 0.16205 31 13 H 1S -0.34733 -0.08484 -0.05416 0.26959 -0.06276 32 14 H 1S -0.02470 0.09226 -0.19950 -0.03119 0.27943 33 15 H 1S 0.02424 0.09111 0.20005 -0.03144 -0.27947 34 16 H 1S 0.34737 -0.08508 0.05345 0.26978 0.06235 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.00055 0.00637 -0.00426 0.01677 0.05368 2 1PX -0.20341 0.34365 -0.22915 0.34339 0.30370 3 1PY -0.03539 0.02267 -0.04770 0.00975 0.00335 4 1PZ -0.25141 0.29891 -0.20930 0.29227 0.29854 5 2 C 1S 0.05713 -0.04500 -0.08128 -0.01829 0.04927 6 1PX -0.46737 0.03936 0.47959 -0.02971 -0.34789 7 1PY -0.16041 0.03973 0.14540 0.00653 -0.09876 8 1PZ -0.26473 -0.04011 0.28364 -0.02120 -0.17995 9 3 C 1S -0.02489 0.07536 0.04527 0.07018 -0.05851 10 1PX 0.22225 0.47514 0.21345 0.48726 -0.34843 11 1PY -0.02142 0.10093 0.04241 0.07108 -0.05685 12 1PZ 0.11057 0.18483 0.09064 0.19710 -0.14651 13 4 C 1S 0.02622 0.07488 0.04545 -0.07005 0.05846 14 1PX -0.21367 0.47946 0.21477 -0.48708 0.34853 15 1PY -0.02397 -0.09907 -0.04189 0.06950 -0.05579 16 1PZ -0.10727 0.18668 0.09105 -0.19685 0.14639 17 5 C 1S -0.05793 -0.04393 -0.08131 0.01813 -0.04924 18 1PX 0.46860 0.03109 0.48003 0.03075 0.34806 19 1PY -0.15971 -0.03678 -0.14399 0.00632 -0.09767 20 1PZ 0.26403 -0.04491 0.28362 0.02185 0.17986 21 6 C 1S -0.00042 0.00637 -0.00424 -0.01678 -0.05367 22 1PX 0.20974 0.33991 -0.22865 -0.34388 -0.30368 23 1PY -0.03516 -0.02101 0.04700 0.00882 0.00243 24 1PZ 0.25682 0.29433 -0.20876 -0.29273 -0.29852 25 7 H 1S 0.05367 -0.00712 -0.03354 -0.01102 -0.00100 26 8 H 1S 0.00575 -0.09709 0.01211 -0.07273 -0.01734 27 9 H 1S -0.05212 0.01059 0.04863 -0.04304 -0.00079 28 10 H 1S 0.05226 0.00959 0.04847 0.04308 0.00080 29 11 H 1S -0.00750 -0.09699 0.01194 0.07277 0.01733 30 12 H 1S -0.05380 -0.00618 -0.03356 0.01093 0.00101 31 13 H 1S 0.04139 0.00838 0.00709 0.00183 -0.02127 32 14 H 1S 0.07591 0.02286 0.04272 0.03134 -0.00197 33 15 H 1S -0.07541 0.02414 0.04276 -0.03122 0.00194 34 16 H 1S -0.04125 0.00906 0.00709 -0.00188 0.02131 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14340 0.07219 0.00630 0.02407 -0.24191 2 1PX -0.05807 -0.29679 -0.00660 -0.00119 0.07248 3 1PY 0.56915 0.06173 -0.03698 0.01734 -0.15053 4 1PZ 0.04745 0.29521 -0.00629 0.00460 -0.06970 5 2 C 1S -0.03957 -0.14403 0.02911 -0.01874 0.14531 6 1PX -0.13042 -0.22035 0.00102 -0.00927 0.10995 7 1PY 0.22573 0.08886 0.00205 0.03995 -0.40384 8 1PZ 0.02707 0.31197 0.00546 -0.01829 0.07996 9 3 C 1S -0.01087 0.00309 -0.20521 -0.02448 0.01612 10 1PX -0.00028 0.01144 -0.06868 0.17244 0.00050 11 1PY 0.02359 0.00183 0.62734 -0.02250 0.01626 12 1PZ -0.00048 -0.00453 -0.02704 -0.39929 -0.04772 13 4 C 1S 0.01088 0.00309 0.20510 -0.02536 0.01628 14 1PX 0.00020 0.01141 0.06764 0.17187 0.00048 15 1PY 0.02358 -0.00189 0.62764 0.02010 -0.01614 16 1PZ 0.00050 -0.00454 0.02503 -0.39935 -0.04767 17 5 C 1S 0.03953 -0.14398 -0.02931 -0.01859 0.14540 18 1PX 0.12965 -0.22005 -0.00112 -0.00912 0.10880 19 1PY 0.22609 -0.08967 0.00182 -0.03999 0.40416 20 1PZ -0.02696 0.31185 -0.00557 -0.01832 0.07984 21 6 C 1S 0.14343 0.07208 -0.00616 0.02410 -0.24207 22 1PX 0.05622 -0.29657 0.00664 -0.00115 0.07211 23 1PY 0.56931 -0.06279 -0.03706 -0.01713 0.15087 24 1PZ -0.04729 0.29517 0.00639 0.00456 -0.06973 25 7 H 1S -0.11074 0.31075 0.01449 -0.02080 0.16606 26 8 H 1S 0.07518 -0.20593 -0.01940 0.03866 -0.28612 27 9 H 1S -0.00910 0.00540 -0.16457 0.41283 0.02801 28 10 H 1S 0.00905 0.00535 0.16637 0.41199 0.02793 29 11 H 1S -0.07519 -0.20586 0.01968 0.03859 -0.28597 30 12 H 1S 0.11079 0.31076 -0.01452 -0.02073 0.16612 31 13 H 1S 0.24691 0.04551 0.02653 -0.02829 0.29821 32 14 H 1S 0.00330 -0.00749 0.16587 -0.36606 -0.06334 33 15 H 1S -0.00328 -0.00744 -0.16748 -0.36542 -0.06332 34 16 H 1S -0.24693 0.04562 -0.02664 -0.02818 0.29828 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35229 0.34027 -0.00602 0.07367 -0.15114 2 1PX -0.24868 0.13164 0.05839 0.04248 0.07826 3 1PY 0.03085 -0.05510 -0.03318 0.00473 0.28480 4 1PZ 0.17392 -0.15559 -0.08060 -0.07032 -0.10175 5 2 C 1S -0.21340 -0.16705 0.39967 0.00828 -0.18657 6 1PX -0.23205 0.01916 -0.04611 0.01079 0.05133 7 1PY 0.03839 0.11583 0.14272 0.01539 -0.36974 8 1PZ 0.34139 -0.15125 0.14483 0.01113 0.00797 9 3 C 1S -0.00717 -0.08898 0.09918 0.47084 -0.02673 10 1PX 0.01919 0.03848 -0.02264 -0.13196 -0.00504 11 1PY 0.00767 0.02382 0.06792 -0.03122 0.04030 12 1PZ 0.00279 -0.01452 -0.01958 0.06229 0.02913 13 4 C 1S 0.00711 0.08894 0.09921 -0.47073 0.02682 14 1PX -0.01920 -0.03852 -0.02237 0.13202 0.00491 15 1PY 0.00767 0.02374 -0.06790 -0.03096 0.04023 16 1PZ -0.00273 0.01454 -0.01957 -0.06239 -0.02915 17 5 C 1S 0.21327 0.16671 0.39967 -0.00835 0.18666 18 1PX 0.23193 -0.01947 -0.04561 -0.01070 -0.05041 19 1PY 0.03906 0.11583 -0.14258 0.01537 -0.36977 20 1PZ -0.34148 0.15106 0.14480 -0.01127 -0.00760 21 6 C 1S -0.35213 -0.34033 -0.00652 -0.07388 0.15166 22 1PX 0.24862 -0.13155 0.05823 -0.04258 -0.07899 23 1PY 0.03154 -0.05551 0.03317 0.00475 0.28414 24 1PZ -0.17396 0.15568 -0.08047 0.07042 0.10152 25 7 H 1S -0.04831 -0.39972 -0.05198 -0.11407 -0.11064 26 8 H 1S -0.20136 0.31430 -0.32116 0.00311 0.02446 27 9 H 1S 0.00311 0.07167 -0.07826 -0.40775 -0.02329 28 10 H 1S -0.00311 -0.07164 -0.07817 0.40771 0.02320 29 11 H 1S 0.20159 -0.31395 -0.32129 -0.00296 -0.02492 30 12 H 1S 0.04808 0.39986 -0.05159 0.11437 0.10990 31 13 H 1S -0.14854 0.00154 -0.38428 0.00018 -0.43421 32 14 H 1S -0.00434 -0.03592 -0.10352 0.25292 -0.01889 33 15 H 1S 0.00446 0.03596 -0.10350 -0.25309 0.01881 34 16 H 1S 0.14849 -0.00125 -0.38454 -0.00011 0.43429 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29836 -0.01258 0.01767 0.06276 2 1PX -0.06766 0.01041 0.03859 0.19787 3 1PY -0.24332 0.02377 0.01493 0.05241 4 1PZ 0.12816 -0.01409 -0.02875 -0.26127 5 2 C 1S 0.09225 0.00158 0.10189 0.31156 6 1PX 0.12641 0.00449 -0.04619 -0.02328 7 1PY 0.14311 -0.02439 -0.01126 -0.08967 8 1PZ -0.22867 0.01064 0.05692 0.17353 9 3 C 1S -0.04518 0.10623 -0.35957 -0.06460 10 1PX 0.00384 0.16419 0.05201 -0.01036 11 1PY -0.03316 -0.00620 -0.27283 -0.01607 12 1PZ 0.00749 -0.45092 0.04931 -0.00117 13 4 C 1S -0.04491 -0.10900 -0.35885 0.06494 14 1PX 0.00370 -0.16375 0.05255 0.01035 15 1PY 0.03321 -0.00438 0.27305 -0.01630 16 1PZ 0.00743 0.45142 0.04566 0.00113 17 5 C 1S 0.09256 -0.00073 0.10154 -0.31178 18 1PX 0.12685 -0.00479 -0.04618 0.02363 19 1PY -0.14332 -0.02435 0.01127 -0.08960 20 1PZ -0.22880 -0.01019 0.05688 -0.17365 21 6 C 1S -0.29805 0.01272 0.01745 -0.06273 22 1PX -0.06848 -0.01018 0.03845 -0.19810 23 1PY 0.24358 0.02363 -0.01497 0.05172 24 1PZ 0.12826 0.01386 -0.02854 0.26132 25 7 H 1S 0.39637 -0.01111 -0.05146 -0.28375 26 8 H 1S 0.17197 -0.01646 -0.12844 -0.38424 27 9 H 1S 0.04090 0.27228 0.33030 0.05579 28 10 H 1S 0.04072 -0.26983 0.33254 -0.05613 29 11 H 1S 0.17205 0.01543 -0.12824 0.38450 30 12 H 1S 0.39641 0.01071 -0.05115 0.28377 31 13 H 1S -0.19955 -0.02466 -0.06147 0.10424 32 14 H 1S 0.04550 0.42783 0.37261 -0.05684 33 15 H 1S 0.04569 -0.42483 0.37586 0.05649 34 16 H 1S -0.19879 0.02409 -0.06185 -0.10413 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.05274 1.00949 3 1PY 0.02908 0.02696 0.99318 4 1PZ -0.03461 -0.00518 -0.02305 1.05071 5 2 C 1S 0.29853 -0.36447 0.23824 0.25178 1.12397 6 1PX 0.33441 0.19540 0.30697 0.62786 -0.03123 7 1PY -0.25555 0.34449 -0.06546 -0.12676 0.03044 8 1PZ -0.27040 0.51689 -0.17998 0.07677 0.03545 9 3 C 1S -0.00181 0.02101 0.00432 0.02367 0.01375 10 1PX -0.00221 -0.00774 0.00046 -0.01326 0.13452 11 1PY -0.00068 0.02386 0.00602 0.02093 0.01964 12 1PZ 0.00571 0.00273 0.00785 0.00326 0.04807 13 4 C 1S -0.00625 0.03933 0.00585 0.02949 -0.00427 14 1PX -0.01330 0.21625 0.02355 0.17263 -0.03245 15 1PY 0.00010 -0.02898 -0.00579 -0.02436 0.00087 16 1PZ -0.00548 0.08626 0.01122 0.06740 -0.01398 17 5 C 1S -0.00276 -0.00710 0.00747 -0.01580 -0.03375 18 1PX -0.00239 0.00219 0.02563 -0.02080 0.04144 19 1PY -0.01312 -0.01878 0.01554 -0.00117 -0.02940 20 1PZ -0.00891 -0.01478 -0.00071 -0.01489 0.01851 21 6 C 1S 0.28490 0.01734 -0.48754 0.03084 -0.00276 22 1PX 0.01582 0.36980 -0.01202 0.24240 -0.00708 23 1PY 0.48759 0.01517 -0.64804 0.01682 -0.00749 24 1PZ 0.03093 0.24247 -0.01622 0.31147 -0.01580 25 7 H 1S 0.56720 0.42489 0.38078 -0.56410 -0.01270 26 8 H 1S 0.00167 0.02994 -0.00602 0.00068 0.55216 27 9 H 1S 0.00802 0.03162 0.00800 0.03355 -0.00043 28 10 H 1S 0.00203 -0.00865 -0.00213 -0.00719 0.00896 29 11 H 1S -0.01653 -0.03885 0.01702 -0.03440 0.00452 30 12 H 1S -0.01954 -0.00769 0.01994 -0.01000 0.03982 31 13 H 1S 0.04892 0.00320 -0.06704 0.00972 0.01343 32 14 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00883 33 15 H 1S 0.00072 0.02821 0.00433 0.02077 0.00666 34 16 H 1S -0.01343 0.01604 -0.00249 -0.00266 0.55287 6 7 8 9 10 6 1PX 0.98515 7 1PY 0.00277 1.08815 8 1PZ -0.02433 -0.04797 1.07112 9 3 C 1S -0.10896 -0.04843 -0.06671 1.11900 10 1PX -0.39944 -0.14962 -0.22193 -0.01119 1.02288 11 1PY -0.08638 -0.01769 -0.05025 0.05836 -0.00965 12 1PZ -0.17377 -0.05825 -0.09428 -0.00608 -0.03901 13 4 C 1S -0.00870 0.00407 -0.01255 0.30558 0.07466 14 1PX 0.00859 0.00735 -0.01819 0.07330 0.66169 15 1PY 0.02249 0.01022 0.01452 0.49443 -0.04988 16 1PZ 0.00303 0.00281 -0.00978 0.03018 0.22461 17 5 C 1S 0.04133 0.02952 0.01850 -0.00427 -0.03245 18 1PX -0.22931 -0.07263 -0.12801 -0.00868 0.00873 19 1PY 0.07186 0.02696 0.04439 -0.00409 -0.00740 20 1PZ -0.12788 -0.04477 -0.11507 -0.01254 -0.01814 21 6 C 1S -0.00243 0.01311 -0.00890 -0.00625 -0.01330 22 1PX 0.00222 0.01873 -0.01475 0.03934 0.21611 23 1PY -0.02567 0.01551 0.00067 -0.00573 -0.02287 24 1PZ -0.02079 0.00110 -0.01487 0.02948 0.17246 25 7 H 1S -0.01420 0.00699 0.02011 0.00421 0.02530 26 8 H 1S -0.24625 -0.30697 0.70771 0.00530 0.02222 27 9 H 1S -0.02492 -0.00044 -0.01253 0.55473 -0.38446 28 10 H 1S -0.03435 -0.01422 -0.02079 -0.00971 -0.01902 29 11 H 1S -0.00084 -0.01640 0.00241 -0.00851 -0.05382 30 12 H 1S 0.05915 -0.02658 -0.02001 0.00346 0.00329 31 13 H 1S -0.01320 -0.00998 -0.00218 0.00903 -0.00539 32 14 H 1S -0.03340 -0.01347 -0.01842 -0.00745 -0.01686 33 15 H 1S -0.01386 -0.00273 -0.01078 0.55444 0.14377 34 16 H 1S -0.07405 0.80663 -0.10552 -0.00497 -0.00254 11 12 13 14 15 11 1PY 1.02273 12 1PZ -0.00819 1.11572 13 4 C 1S -0.49421 0.03037 1.11901 14 1PX 0.05369 0.22475 -0.01103 1.02281 15 1PY -0.64641 -0.01961 -0.05839 0.00965 1.02278 16 1PZ 0.02057 0.19349 -0.00606 -0.03901 0.00811 17 5 C 1S -0.00097 -0.01397 0.01372 0.13454 -0.01923 18 1PX -0.02250 0.00303 -0.10904 -0.40016 0.08521 19 1PY 0.01013 -0.00282 0.04809 0.14853 -0.01699 20 1PZ -0.01458 -0.00980 -0.06668 -0.22202 0.04957 21 6 C 1S -0.00014 -0.00548 -0.00181 -0.00221 0.00068 22 1PX 0.02966 0.08628 0.02102 -0.00765 -0.02390 23 1PY -0.00577 -0.01096 -0.00426 -0.00051 0.00595 24 1PZ 0.02489 0.06739 0.02367 -0.01318 -0.02097 25 7 H 1S 0.00146 0.00861 0.00346 0.00330 -0.00006 26 8 H 1S -0.00133 0.01233 -0.00851 -0.05384 0.00725 27 9 H 1S 0.39817 0.59506 -0.00971 -0.01902 -0.01503 28 10 H 1S 0.01498 -0.01896 0.55473 -0.38316 -0.39903 29 11 H 1S -0.00743 -0.01925 0.00531 0.02225 0.00138 30 12 H 1S 0.00007 0.00161 0.00421 0.02531 -0.00139 31 13 H 1S -0.01367 -0.00213 -0.00498 -0.00258 -0.00106 32 14 H 1S 0.01200 0.00264 0.55445 0.14481 -0.39645 33 15 H 1S 0.39658 -0.69521 -0.00744 -0.01683 -0.01205 34 16 H 1S 0.00106 -0.00025 0.00903 -0.00548 0.01366 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.04800 1.12397 18 1PX -0.17381 -0.03115 0.98523 19 1PY 0.05768 -0.03054 -0.00308 1.08811 20 1PZ -0.09422 0.03544 -0.02444 0.04789 1.07118 21 6 C 1S 0.00571 0.29854 0.33360 0.25667 -0.27034 22 1PX 0.00272 -0.36371 0.19745 -0.34377 0.51629 23 1PY -0.00784 -0.23943 -0.30625 -0.06756 0.18156 24 1PZ 0.00324 0.25174 0.62744 0.12869 0.07690 25 7 H 1S 0.00160 0.03982 0.05907 0.02677 -0.02000 26 8 H 1S -0.01923 0.00452 -0.00089 0.01641 0.00242 27 9 H 1S -0.01897 0.00898 -0.03444 0.01414 -0.02081 28 10 H 1S 0.59532 -0.00044 -0.02489 0.00036 -0.01252 29 11 H 1S 0.01236 0.55217 -0.24727 0.30604 0.70774 30 12 H 1S 0.00860 -0.01270 -0.01418 -0.00704 0.02011 31 13 H 1S -0.00025 0.55287 -0.07154 -0.80683 -0.10572 32 14 H 1S -0.69506 0.00667 -0.01391 0.00269 -0.01080 33 15 H 1S 0.00265 0.00881 -0.03341 0.01335 -0.01841 34 16 H 1S -0.00215 0.01343 -0.01324 0.00994 -0.00218 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05282 1.00962 23 1PY -0.02890 -0.02690 0.99299 24 1PZ -0.03461 -0.00529 0.02303 1.05069 25 7 H 1S -0.01954 -0.00763 -0.01996 -0.01001 0.86249 26 8 H 1S -0.01653 -0.03879 -0.01714 -0.03439 0.07758 27 9 H 1S 0.00204 -0.00865 0.00210 -0.00719 0.00015 28 10 H 1S 0.00801 0.03161 -0.00790 0.03351 0.00247 29 11 H 1S 0.00167 0.02992 0.00612 0.00069 0.00759 30 12 H 1S 0.56720 0.42611 -0.37935 -0.56416 -0.01510 31 13 H 1S -0.01343 0.01603 0.00254 -0.00266 -0.01274 32 14 H 1S 0.00072 0.02825 -0.00425 0.02080 0.00308 33 15 H 1S 0.00161 -0.00247 -0.00099 -0.00104 0.00670 34 16 H 1S 0.04892 0.00297 0.06705 0.00971 -0.01991 26 27 28 29 30 26 8 H 1S 0.85080 27 9 H 1S 0.00607 0.86255 28 10 H 1S 0.00585 -0.02605 0.86256 29 11 H 1S 0.04883 0.00584 0.00611 0.85079 30 12 H 1S 0.00759 0.00247 0.00014 0.07758 0.86250 31 13 H 1S 0.00059 -0.00197 0.00681 -0.00634 -0.01991 32 14 H 1S 0.00253 0.07691 -0.01059 0.00104 0.00669 33 15 H 1S 0.00107 -0.01058 0.07693 0.00253 0.00308 34 16 H 1S -0.00635 0.00681 -0.00197 0.00060 -0.01274 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00619 0.85614 33 15 H 1S -0.00233 -0.02617 0.85615 34 16 H 1S 0.00219 -0.00233 0.00618 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00949 3 1PY 0.00000 0.00000 0.99318 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12397 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98515 7 1PY 0.00000 1.08815 8 1PZ 0.00000 0.00000 1.07112 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02288 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 1.02273 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.11901 14 1PX 0.00000 0.00000 0.00000 1.02281 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02278 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 1.11573 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.08811 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07118 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00962 23 1PY 0.00000 0.00000 0.99299 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 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 0.85080 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.86256 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00949 3 1PY 0.99318 4 1PZ 1.05071 5 2 C 1S 1.12397 6 1PX 0.98515 7 1PY 1.08815 8 1PZ 1.07112 9 3 C 1S 1.11900 10 1PX 1.02288 11 1PY 1.02273 12 1PZ 1.11572 13 4 C 1S 1.11901 14 1PX 1.02281 15 1PY 1.02278 16 1PZ 1.11573 17 5 C 1S 1.12397 18 1PX 0.98523 19 1PY 1.08811 20 1PZ 1.07118 21 6 C 1S 1.10056 22 1PX 1.00962 23 1PY 0.99299 24 1PZ 1.05069 25 7 H 1S 0.86249 26 8 H 1S 0.85080 27 9 H 1S 0.86255 28 10 H 1S 0.86256 29 11 H 1S 0.85079 30 12 H 1S 0.86250 31 13 H 1S 0.86534 32 14 H 1S 0.85614 33 15 H 1S 0.85615 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153948 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268389 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280329 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268489 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153861 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 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862555 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850790 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865336 0.000000 0.000000 0.000000 14 H 0.000000 0.856141 0.000000 0.000000 15 H 0.000000 0.000000 0.856150 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.153948 2 C -0.268389 3 C -0.280325 4 C -0.280329 5 C -0.268489 6 C -0.153861 7 H 0.137507 8 H 0.149200 9 H 0.137454 10 H 0.137445 11 H 0.149210 12 H 0.137499 13 H 0.134664 14 H 0.143859 15 H 0.143850 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016442 2 C 0.015466 3 C 0.000978 4 C 0.000975 5 C 0.015385 6 C -0.016362 APT charges: 1 1 C -0.153948 2 C -0.268389 3 C -0.280325 4 C -0.280329 5 C -0.268489 6 C -0.153861 7 H 0.137507 8 H 0.149200 9 H 0.137454 10 H 0.137445 11 H 0.149210 12 H 0.137499 13 H 0.134664 14 H 0.143859 15 H 0.143850 16 H 0.134656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016442 2 C 0.015466 3 C 0.000978 4 C 0.000975 5 C 0.015385 6 C -0.016362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469742116D+02 E-N=-2.461439257145D+02 KE=-2.102707348287D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952671 -0.971436 3 O -0.926218 -0.941261 4 O -0.805963 -0.818323 5 O -0.751844 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586488 9 O -0.530474 -0.499586 10 O -0.512345 -0.489807 11 O -0.501747 -0.505152 12 O -0.462291 -0.453823 13 O -0.461047 -0.480586 14 O -0.440218 -0.447709 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017322 -0.260070 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188135 23 V 0.209700 -0.151705 24 V 0.210097 -0.237065 25 V 0.216294 -0.211595 26 V 0.218229 -0.178887 27 V 0.224918 -0.243708 28 V 0.229013 -0.244549 29 V 0.234957 -0.245857 30 V 0.238252 -0.189015 31 V 0.239729 -0.207081 32 V 0.244455 -0.201747 33 V 0.244616 -0.228606 34 V 0.249277 -0.209638 Total kinetic energy from orbitals=-2.102707348287D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.478 -0.012 60.150 -7.643 -0.013 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003400 0.000000516 -0.000000882 2 6 -0.000007188 0.000005918 -0.000000715 3 6 0.000007368 0.000002677 0.000008802 4 6 -0.000008926 -0.000011564 -0.000009866 5 6 0.000002757 0.000002457 0.000004256 6 6 0.000002234 0.000001883 -0.000005763 7 1 0.000000927 0.000000358 0.000000145 8 1 -0.000002648 0.000000594 -0.000004087 9 1 0.000001479 -0.000003049 0.000002447 10 1 -0.000003529 -0.000001138 -0.000000207 11 1 0.000000098 -0.000000332 0.000003795 12 1 -0.000000877 0.000000410 -0.000001124 13 1 -0.000006136 0.000002190 -0.000000464 14 1 0.000002685 -0.000001904 0.000002225 15 1 0.000002922 -0.000000304 0.000000526 16 1 0.000005434 0.000001286 0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011564 RMS 0.000004071 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 1.234173 0.701540 -0.283024 2 6 0 0.333568 1.405741 0.509578 3 6 0 -1.467872 0.696151 -0.243388 4 6 0 -1.465891 -0.700202 -0.243129 5 6 0 0.337976 -1.405044 0.509309 6 6 0 1.236362 -0.697876 -0.283137 7 1 0 1.823108 1.228320 -1.033128 8 1 0 0.049291 1.043957 1.493654 9 1 0 -2.022699 1.241649 0.510376 10 1 0 -2.018879 -1.246967 0.511046 11 1 0 0.052462 -1.044362 1.493409 12 1 0 1.826991 -1.222680 -1.033303 13 1 0 0.238057 -2.477275 0.401403 14 1 0 -1.327814 -1.242474 -1.171307 15 1 0 -1.331190 1.238465 -1.171754 16 1 0 0.230299 2.477686 0.401951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391117 0.000000 3 C 2.702341 2.077417 0.000000 4 C 3.042502 2.870474 1.396355 0.000000 5 C 2.422531 2.810789 2.871003 2.077715 0.000000 6 C 1.399418 2.422528 3.042659 2.702550 1.391098 7 H 1.089495 2.151778 3.425995 3.893688 3.394015 8 H 2.162817 1.086327 2.332395 2.890378 2.655161 9 H 3.395352 2.361974 1.083310 2.156059 3.546515 10 H 3.874219 3.545542 2.156035 1.083295 2.362150 11 H 2.756869 2.655174 2.890893 2.332254 1.086307 12 H 2.148714 3.394023 3.893841 3.426431 2.151760 13 H 3.400816 3.885697 3.660135 2.544965 1.082269 14 H 3.336467 3.549452 2.153815 1.083807 2.371867 15 H 2.767529 2.371977 1.083813 2.153815 3.549680 16 H 2.152127 1.082272 2.544427 3.659530 3.885706 6 7 8 9 10 6 C 0.000000 7 H 2.148718 0.000000 8 H 2.756829 3.092740 0.000000 9 H 3.874648 4.144009 2.301969 0.000000 10 H 3.395411 4.824145 3.239009 2.488619 0.000000 11 H 2.162819 3.831926 2.088321 3.240138 2.301421 12 H 1.089500 2.451003 3.831889 4.824518 4.144432 13 H 2.152084 4.278048 3.691575 4.353538 2.572827 14 H 2.767748 4.006523 3.771764 3.079251 1.818764 15 H 3.336372 3.157359 3.007983 1.818724 3.079303 16 H 3.400839 2.481413 1.811120 2.572069 4.352441 11 12 13 14 15 11 H 0.000000 12 H 3.092737 0.000000 13 H 1.811122 2.481350 0.000000 14 H 3.007511 3.157883 2.539705 0.000000 15 H 3.772120 4.006309 4.329444 2.480942 0.000000 16 H 3.691575 4.278094 4.954967 4.329254 2.539776 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149579 3.9046502 2.4736713 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1644395458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.050549 -0.000075 0.008200 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) = 0.111550617434 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002148756 -0.005691304 -0.002612074 2 6 -0.015818547 -0.003685818 -0.003219860 3 6 0.013998739 0.008180419 0.005671361 4 6 0.014001932 -0.008151769 0.005646737 5 6 -0.015816449 0.003650009 -0.003208841 6 6 0.002129354 0.005701399 -0.002615702 7 1 0.000442711 0.000182300 0.000568486 8 1 0.001145537 0.000426071 0.000473616 9 1 -0.000797090 -0.000328467 -0.000480777 10 1 -0.000802389 0.000320945 -0.000482798 11 1 0.001150613 -0.000422352 0.000482165 12 1 0.000441123 -0.000180244 0.000567008 13 1 -0.000263957 0.000206439 -0.000174151 14 1 -0.000856437 0.000317863 -0.000220942 15 1 -0.000853523 -0.000322337 -0.000221985 16 1 -0.000250374 -0.000203154 -0.000172243 ------------------------------------------------------------------- Cartesian Forces: Max 0.015818547 RMS 0.005069641 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 = 0.000020158 at pt 45 Maximum DWI gradient std dev = 0.028287266 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 1.236466 0.695376 -0.285825 2 6 0 0.316283 1.401709 0.505773 3 6 0 -1.452446 0.704836 -0.237106 4 6 0 -1.450464 -0.708859 -0.236874 5 6 0 0.320688 -1.401047 0.505522 6 6 0 1.238631 -0.691702 -0.285943 7 1 0 1.829509 1.231118 -1.025777 8 1 0 0.064013 1.049048 1.502214 9 1 0 -2.034567 1.238267 0.504999 10 1 0 -2.030795 -1.243667 0.505627 11 1 0 0.067264 -1.049408 1.502021 12 1 0 1.833368 -1.225454 -1.025980 13 1 0 0.235085 -2.475013 0.399235 14 1 0 -1.339207 -1.239197 -1.175754 15 1 0 -1.342549 1.235135 -1.176183 16 1 0 0.227472 2.475455 0.399810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404375 0.000000 3 C 2.689369 2.041055 0.000000 4 C 3.032139 2.850863 1.413697 0.000000 5 C 2.420717 2.802760 2.851358 2.041386 0.000000 6 C 1.387080 2.420725 3.032259 2.689598 1.404353 7 H 1.089151 2.159769 3.416168 3.891543 3.398487 8 H 2.167213 1.086694 2.333102 2.899708 2.657489 9 H 3.408781 2.356525 1.083575 2.163990 3.537401 10 H 3.880886 3.536494 2.163979 1.083564 2.356744 11 H 2.758205 2.657535 2.900250 2.333073 1.086685 12 H 2.143294 3.398499 3.891646 3.416594 2.159753 13 H 3.394619 3.879035 3.655697 2.522896 1.082602 14 H 3.341951 3.541548 2.161745 1.084035 2.368151 15 H 2.781258 2.368217 1.084048 2.161727 3.541744 16 H 2.157972 1.082610 2.522474 3.655228 3.879063 6 7 8 9 10 6 C 0.000000 7 H 2.143299 0.000000 8 H 2.758160 3.088830 0.000000 9 H 3.881262 4.156250 2.331154 0.000000 10 H 3.408870 4.834430 3.261587 2.481937 0.000000 11 H 2.167226 3.833545 2.098459 3.262699 2.330749 12 H 1.089155 2.456574 3.833503 4.834743 4.156671 13 H 2.157955 4.278814 3.696598 4.353269 2.581035 14 H 2.781504 4.020660 3.791649 3.073480 1.818064 15 H 3.341814 3.175625 3.030983 1.818041 3.073537 16 H 3.394640 2.479354 1.810151 2.580410 4.352337 11 12 13 14 15 11 H 0.000000 12 H 3.088835 0.000000 13 H 1.810152 2.479344 0.000000 14 H 3.030620 3.176139 2.546807 0.000000 15 H 3.792030 4.020387 4.328518 2.474334 0.000000 16 H 3.696646 4.278844 4.950473 4.328455 2.546982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259461 3.9383917 2.4887073 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406863822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000204 -0.000001 0.000166 Rot= 1.000000 0.000000 0.000054 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107293863094 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.98D-07 Max=6.60D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004053915 -0.010442639 -0.005167536 2 6 -0.032901780 -0.007898594 -0.007436811 3 6 0.029476560 0.016301006 0.012096120 4 6 0.029504700 -0.016230240 0.012073691 5 6 -0.032919207 0.007815341 -0.007417169 6 6 0.004017492 0.010458279 -0.005168738 7 1 0.001042996 0.000454389 0.001254877 8 1 0.002349025 0.000874035 0.001117318 9 1 -0.001759500 -0.000650647 -0.000959752 10 1 -0.001761671 0.000642274 -0.000961006 11 1 0.002355904 -0.000866951 0.001119146 12 1 0.001042509 -0.000451270 0.001253228 13 1 -0.000495107 0.000407102 -0.000360957 14 1 -0.001762110 0.000633966 -0.000542924 15 1 -0.001756738 -0.000639193 -0.000540277 16 1 -0.000486989 -0.000406857 -0.000359209 ------------------------------------------------------------------- Cartesian Forces: Max 0.032919207 RMS 0.010511295 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 = 0.000013474 at pt 17 Maximum DWI gradient std dev = 0.010499993 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.52255 # 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 1.238576 0.690024 -0.288552 2 6 0 0.298911 1.397591 0.501740 3 6 0 -1.436853 0.713377 -0.230670 4 6 0 -1.434855 -0.717362 -0.230447 5 6 0 0.303306 -1.396974 0.501498 6 6 0 1.240723 -0.686342 -0.288670 7 1 0 1.836447 1.234193 -1.017747 8 1 0 0.078488 1.054389 1.509738 9 1 0 -2.045962 1.234362 0.499347 10 1 0 -2.042201 -1.239814 0.499971 11 1 0 0.081778 -1.054704 1.509557 12 1 0 1.840306 -1.228508 -1.017957 13 1 0 0.232030 -2.472668 0.396997 14 1 0 -1.350093 -1.235364 -1.179564 15 1 0 -1.353402 1.231271 -1.179978 16 1 0 0.224460 2.473112 0.397582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417104 0.000000 3 C 2.676157 2.004357 0.000000 4 C 3.021812 2.831090 1.430740 0.000000 5 C 2.419602 2.794569 2.831573 2.004700 0.000000 6 C 1.376368 2.419616 3.021919 2.676392 1.417080 7 H 1.088712 2.167846 3.406645 3.889707 3.403185 8 H 2.170809 1.087398 2.332717 2.908187 2.660126 9 H 3.421298 2.350549 1.084142 2.171469 3.527463 10 H 3.887100 3.526572 2.171459 1.084129 2.350767 11 H 2.759611 2.660187 2.908735 2.332722 1.087385 12 H 2.138896 3.403201 3.889795 3.407070 2.167832 13 H 3.389061 3.872254 3.651029 2.500659 1.083106 14 H 3.346973 3.532485 2.169220 1.084589 2.363433 15 H 2.793911 2.363467 1.084604 2.169196 3.532664 16 H 2.163011 1.083115 2.500266 3.650599 3.872284 6 7 8 9 10 6 C 0.000000 7 H 2.138900 0.000000 8 H 2.759566 3.083979 0.000000 9 H 3.887465 4.168294 2.359358 0.000000 10 H 3.421386 4.844387 3.283340 2.474179 0.000000 11 H 2.170821 3.834732 2.109095 3.284453 2.358987 12 H 1.088716 2.462703 3.834692 4.844690 4.168704 13 H 2.162998 4.279775 3.701607 4.352218 2.588950 14 H 2.794181 4.034716 3.810007 3.066353 1.816554 15 H 3.346813 3.193974 3.052240 1.816530 3.066420 16 H 3.389084 2.477212 1.808584 2.588374 4.351328 11 12 13 14 15 11 H 0.000000 12 H 3.083984 0.000000 13 H 1.808587 2.477213 0.000000 14 H 3.051928 3.194497 2.553347 0.000000 15 H 3.810384 4.034419 4.326617 2.466637 0.000000 16 H 3.701666 4.279801 4.945786 4.326593 2.553530 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4371913 3.9732374 2.5036001 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270961045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000157 0.000000 0.000165 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100372731207 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.43D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004998766 -0.012399584 -0.006883608 2 6 -0.046259987 -0.011484242 -0.011360551 3 6 0.041935816 0.021995286 0.017464219 4 6 0.041982306 -0.021890757 0.017438404 5 6 -0.046289918 0.011363437 -0.011338181 6 6 0.004956378 0.012418629 -0.006883700 7 1 0.001586501 0.000717274 0.001898174 8 1 0.003167344 0.001239669 0.001418122 9 1 -0.002370283 -0.000983591 -0.001337605 10 1 -0.002372699 0.000972742 -0.001337956 11 1 0.003175567 -0.001230049 0.001420631 12 1 0.001586916 -0.000712640 0.001896818 13 1 -0.000736811 0.000572545 -0.000533286 14 1 -0.002319594 0.000961135 -0.000666629 15 1 -0.002311800 -0.000967312 -0.000663352 16 1 -0.000728503 -0.000572541 -0.000531498 ------------------------------------------------------------------- Cartesian Forces: Max 0.046289918 RMS 0.014733643 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 = 0.000021084 at pt 28 Maximum DWI gradient std dev = 0.006501270 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78383 # 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 1.240329 0.685680 -0.291078 2 6 0 0.281446 1.393196 0.497255 3 6 0 -1.420907 0.721467 -0.223983 4 6 0 -1.418892 -0.725412 -0.223770 5 6 0 0.285829 -1.392625 0.497021 6 6 0 1.242461 -0.681991 -0.291196 7 1 0 1.843834 1.237601 -1.008961 8 1 0 0.092228 1.059831 1.515999 9 1 0 -2.056399 1.229923 0.493618 10 1 0 -2.052648 -1.235422 0.494241 11 1 0 0.095553 -1.060105 1.515829 12 1 0 1.847696 -1.231895 -1.009177 13 1 0 0.228493 -2.470105 0.394490 14 1 0 -1.360027 -1.231003 -1.182518 15 1 0 -1.363301 1.226884 -1.182918 16 1 0 0.220958 2.470548 0.395082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428812 0.000000 3 C 2.662322 1.967082 0.000000 4 C 3.011173 2.810609 1.446880 0.000000 5 C 2.418991 2.785824 2.811082 1.967431 0.000000 6 C 1.367672 2.419009 3.011269 2.662561 1.428786 7 H 1.088206 2.175765 3.397222 3.887843 3.407851 8 H 2.173397 1.088474 2.330581 2.915025 2.662768 9 H 3.432254 2.343543 1.085048 2.178164 3.516220 10 H 3.892435 3.515343 2.178154 1.085033 2.343757 11 H 2.761012 2.662843 2.915578 2.330615 1.088460 12 H 2.135803 3.407870 3.887920 3.397644 2.175752 13 H 3.384198 3.865030 3.645430 2.477918 1.083866 14 H 3.351147 3.521717 2.175921 1.085488 2.357078 15 H 2.804847 2.357081 1.085505 2.175894 3.521882 16 H 2.166954 1.083876 2.477549 3.645030 3.865062 6 7 8 9 10 6 C 0.000000 7 H 2.135807 0.000000 8 H 2.760966 3.078174 0.000000 9 H 3.892792 4.179667 2.385538 0.000000 10 H 3.432338 4.853661 3.303432 2.465348 0.000000 11 H 2.173409 3.835427 2.119938 3.304549 2.385193 12 H 1.088209 2.469498 3.835386 4.853957 4.180067 13 H 2.166945 4.280898 3.706319 4.349801 2.595765 14 H 2.805140 4.048314 3.826089 3.057863 1.814184 15 H 3.350965 3.211867 3.070932 1.814157 3.057943 16 H 3.384221 2.474919 1.806419 2.595229 4.348946 11 12 13 14 15 11 H 0.000000 12 H 3.078177 0.000000 13 H 1.806427 2.474928 0.000000 14 H 3.070667 3.212403 2.558461 0.000000 15 H 3.826461 4.047997 4.323165 2.457889 0.000000 16 H 3.706388 4.280924 4.940659 4.323172 2.558644 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4498628 4.0105071 2.5189586 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4347522812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.915977486903E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-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=3.89D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.15D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004823197 -0.011833825 -0.007528395 2 6 -0.054789623 -0.014314833 -0.014779025 3 6 0.050481828 0.024535150 0.021351573 4 6 0.050539401 -0.024408483 0.021324108 5 6 -0.054831894 0.014171623 -0.014755298 6 6 0.004782765 0.011852845 -0.007527902 7 1 0.001976162 0.000930007 0.002428623 8 1 0.003498416 0.001462606 0.001366985 9 1 -0.002527354 -0.001276768 -0.001560632 10 1 -0.002530296 0.001264969 -0.001560601 11 1 0.003507594 -0.001452122 0.001369540 12 1 0.001977431 -0.000924341 0.002427511 13 1 -0.001008177 0.000720460 -0.000702251 14 1 -0.002454696 0.001249550 -0.000578671 15 1 -0.002445218 -0.001255656 -0.000575027 16 1 -0.000999538 -0.000721181 -0.000700539 ------------------------------------------------------------------- Cartesian Forces: Max 0.054831894 RMS 0.017437949 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 = 0.000018824 at pt 45 Maximum DWI gradient std dev = 0.004529934 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 = 1.04509 # 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 1.241693 0.682263 -0.293381 2 6 0 0.263941 1.388516 0.492296 3 6 0 -1.404629 0.729030 -0.217050 4 6 0 -1.402595 -0.732935 -0.216845 5 6 0 0.268310 -1.387990 0.492069 6 6 0 1.243813 -0.678569 -0.293499 7 1 0 1.851538 1.241309 -0.999432 8 1 0 0.104924 1.065258 1.520880 9 1 0 -2.065563 1.225001 0.487961 10 1 0 -2.061823 -1.230543 0.488584 11 1 0 0.108283 -1.065494 1.520719 12 1 0 1.855407 -1.235581 -0.999651 13 1 0 0.224324 -2.467304 0.391646 14 1 0 -1.368729 -1.226163 -1.184523 15 1 0 -1.371967 1.222023 -1.184908 16 1 0 0.216820 2.467743 0.392244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439472 0.000000 3 C 2.647835 1.929306 0.000000 4 C 3.000150 2.789405 1.461967 0.000000 5 C 2.418750 2.776509 2.789866 1.929658 0.000000 6 C 1.360833 2.418772 3.000238 2.648076 1.439446 7 H 1.087636 2.183435 3.387798 3.885803 3.412390 8 H 2.174964 1.089847 2.326414 2.919897 2.665253 9 H 3.441366 2.335240 1.086214 2.183985 3.503527 10 H 3.896602 3.502665 2.183976 1.086198 2.335448 11 H 2.762287 2.665342 2.920456 2.326474 1.089832 12 H 2.133913 3.412411 3.885871 3.388217 2.183423 13 H 3.379951 3.857337 3.638757 2.454621 1.084868 14 H 3.354181 3.509114 2.181760 1.086656 2.348840 15 H 2.813784 2.348815 1.086673 2.181730 3.509264 16 H 2.169882 1.084879 2.454274 3.638384 3.857369 6 7 8 9 10 6 C 0.000000 7 H 2.133917 0.000000 8 H 2.762240 3.071421 0.000000 9 H 3.896951 4.190022 2.409036 0.000000 10 H 3.441447 4.861959 3.321315 2.455548 0.000000 11 H 2.174978 3.835550 2.130754 3.322434 2.408714 12 H 1.087640 2.476893 3.835508 4.862248 4.190412 13 H 2.169875 4.282142 3.710582 4.345800 2.601046 14 H 2.814101 4.061133 3.839462 3.048112 1.810990 15 H 3.353978 3.228895 3.086596 1.810960 3.048206 16 H 3.379976 2.472490 1.803692 2.600547 4.344977 11 12 13 14 15 11 H 0.000000 12 H 3.071423 0.000000 13 H 1.803703 2.472505 0.000000 14 H 3.086376 3.229446 2.561749 0.000000 15 H 3.839831 4.060798 4.317963 2.448189 0.000000 16 H 3.710661 4.282166 4.935053 4.317998 2.561928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643234 4.0505091 2.5349396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5673695477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.817199622486E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.69D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003933571 -0.010018625 -0.007432592 2 6 -0.059494108 -0.016413447 -0.017620680 3 6 0.055806900 0.024790335 0.023973960 4 6 0.055870456 -0.024651075 0.023946366 5 6 -0.059548088 0.016259352 -0.017597289 6 6 0.003898857 0.010035286 -0.007431792 7 1 0.002219835 0.001088236 0.002845429 8 1 0.003459077 0.001561478 0.001103292 9 1 -0.002356365 -0.001504329 -0.001639706 10 1 -0.002359909 0.001492706 -0.001639578 11 1 0.003468629 -0.001551183 0.001105702 12 1 0.002221764 -0.001081960 0.002844573 13 1 -0.001288602 0.000844389 -0.000864332 14 1 -0.002281340 0.001475160 -0.000367156 15 1 -0.002270892 -0.001480400 -0.000363427 16 1 -0.001279784 -0.000845924 -0.000862768 ------------------------------------------------------------------- Cartesian Forces: Max 0.059548088 RMS 0.018979099 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 = 0.000014002 at pt 45 Maximum DWI gradient std dev = 0.003303753 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.30636 # 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 1.242665 0.679636 -0.295461 2 6 0 0.246450 1.383579 0.486872 3 6 0 -1.388068 0.736036 -0.209886 4 6 0 -1.386015 -0.739899 -0.209689 5 6 0 0.250802 -1.383099 0.486652 6 6 0 1.244776 -0.675937 -0.295579 7 1 0 1.859455 1.245275 -0.989160 8 1 0 0.116363 1.070581 1.524357 9 1 0 -2.073256 1.219670 0.482522 10 1 0 -2.069529 -1.225251 0.483146 11 1 0 0.119754 -1.070783 1.524204 12 1 0 1.863331 -1.239525 -0.989382 13 1 0 0.219440 -2.464272 0.388417 14 1 0 -1.376013 -1.220909 -1.185562 15 1 0 -1.379215 1.216753 -1.185935 16 1 0 0.211967 2.464705 0.389021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449147 0.000000 3 C 2.632728 1.891146 0.000000 4 C 2.988711 2.767544 1.475937 0.000000 5 C 2.418753 2.766682 2.767994 1.891498 0.000000 6 C 1.355574 2.418779 2.988792 2.632969 1.449120 7 H 1.087013 2.190796 3.378313 3.883500 3.416744 8 H 2.175576 1.091451 2.320092 2.922651 2.667480 9 H 3.448511 2.325494 1.087573 2.188920 3.489365 10 H 3.899416 3.488519 2.188910 1.087556 2.325696 11 H 2.763345 2.667584 2.923216 2.320175 1.091434 12 H 2.133056 3.416768 3.883561 3.378727 2.190785 13 H 3.376216 3.849206 3.630980 2.430777 1.086080 14 H 3.355864 3.494680 2.186716 1.088025 2.338618 15 H 2.820584 2.338568 1.088044 2.186685 3.494815 16 H 2.171941 1.086092 2.430451 3.630632 3.849238 6 7 8 9 10 6 C 0.000000 7 H 2.133059 0.000000 8 H 2.763296 3.063765 0.000000 9 H 3.899757 4.199134 2.429419 0.000000 10 H 3.448590 4.869096 3.336628 2.444923 0.000000 11 H 2.175589 3.835060 2.141367 3.337749 2.429120 12 H 1.087016 2.484803 3.835018 4.869380 4.199516 13 H 2.171936 4.283469 3.714319 4.340131 2.604520 14 H 2.820922 4.072947 3.849906 3.037282 1.807089 15 H 3.355643 3.244768 3.099000 1.807056 3.037392 16 H 3.376241 2.469941 1.800474 2.604054 4.339338 11 12 13 14 15 11 H 0.000000 12 H 3.063764 0.000000 13 H 1.800489 2.469963 0.000000 14 H 3.098821 3.245333 2.562974 0.000000 15 H 3.850271 4.072596 4.310943 2.437665 0.000000 16 H 3.714407 4.283493 4.928982 4.311003 2.563148 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807535 4.0933409 2.5516095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7266731089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.712754765629E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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= 30 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002725997 -0.007919722 -0.006937323 2 6 -0.061441316 -0.017795663 -0.019832521 3 6 0.058654530 0.023685643 0.025585329 4 6 0.058721194 -0.023541059 0.025558951 5 6 -0.061506008 0.017638896 -0.019810946 6 6 0.002697578 0.007932958 -0.006936272 7 1 0.002347686 0.001195647 0.003165709 8 1 0.003183814 0.001571302 0.000745807 9 1 -0.001993958 -0.001660999 -0.001605308 10 1 -0.001998019 0.001650229 -0.001605229 11 1 0.003193238 -0.001561843 0.000747901 12 1 0.002350089 -0.001189112 0.003165095 13 1 -0.001552375 0.000935862 -0.001013186 14 1 -0.001924833 0.001634471 -0.000109897 15 1 -0.001914054 -0.001638459 -0.000106282 16 1 -0.001543563 -0.000938151 -0.001011828 ------------------------------------------------------------------- Cartesian Forces: Max 0.061506008 RMS 0.019695633 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 = 0.000010187 at pt 45 Maximum DWI gradient std dev = 0.002475654 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56762 # 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 1.243259 0.677643 -0.297331 2 6 0 0.229021 1.378434 0.481009 3 6 0 -1.371280 0.742485 -0.202513 4 6 0 -1.369208 -0.746307 -0.202323 5 6 0 0.233353 -1.377997 0.480795 6 6 0 1.245363 -0.673941 -0.297449 7 1 0 1.867510 1.249459 -0.978133 8 1 0 0.126427 1.075748 1.526484 9 1 0 -2.079398 1.214006 0.477427 10 1 0 -2.075684 -1.219621 0.478051 11 1 0 0.129849 -1.075920 1.526339 12 1 0 1.871395 -1.243686 -0.978356 13 1 0 0.213812 -2.461039 0.384773 14 1 0 -1.381793 -1.215303 -1.185686 15 1 0 -1.384958 1.211136 -1.186047 16 1 0 0.206368 2.461463 0.385380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457945 0.000000 3 C 2.617062 1.852727 0.000000 4 C 2.976852 2.745142 1.488794 0.000000 5 C 2.418894 2.756434 2.745579 1.853074 0.000000 6 C 1.351585 2.418924 2.976928 2.617302 1.457918 7 H 1.086349 2.197813 3.368735 3.880891 3.420887 8 H 2.175341 1.093234 2.311628 2.923284 2.669413 9 H 3.453692 2.314270 1.089073 2.193002 3.473803 10 H 3.900797 3.472976 2.192992 1.089056 2.314463 11 H 2.764134 2.669532 2.923853 2.311729 1.093218 12 H 2.133038 3.420914 3.880948 3.369143 2.197805 13 H 3.372885 3.840709 3.622153 2.406438 1.087466 14 H 3.356086 3.478515 2.190816 1.089549 2.326440 15 H 2.825236 2.326369 1.089568 2.190786 3.478635 16 H 2.173305 1.087479 2.406134 3.621827 3.840741 6 7 8 9 10 6 C 0.000000 7 H 2.133041 0.000000 8 H 2.764085 3.055267 0.000000 9 H 3.901130 4.206899 2.446487 0.000000 10 H 3.453770 4.874999 3.349213 2.433630 0.000000 11 H 2.175353 3.833958 2.151671 3.350336 2.446208 12 H 1.086352 2.493148 3.833917 4.875276 4.207272 13 H 2.173303 4.284860 3.717527 4.332823 2.606073 14 H 2.825595 4.083638 3.857397 3.025581 1.802644 15 H 3.355847 3.259333 3.108125 1.802609 3.025707 16 H 3.372911 2.467289 1.796862 2.605638 4.332059 11 12 13 14 15 11 H 0.000000 12 H 3.055262 0.000000 13 H 1.796880 2.467317 0.000000 14 H 3.107985 3.259911 2.562061 0.000000 15 H 3.857759 4.083273 4.302140 2.426441 0.000000 16 H 3.717623 4.284883 4.922508 4.302223 2.562230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4991905 4.1389588 2.5689680 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9128330420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.606438922322E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446938 -0.006007600 -0.006255494 2 6 -0.061322494 -0.018479298 -0.021382296 3 6 0.059515222 0.021815385 0.026351025 4 6 0.059583546 -0.021671336 0.026327086 5 6 -0.061396664 0.018325992 -0.021363820 6 6 0.001423968 0.006017122 -0.006254219 7 1 0.002386995 0.001257583 0.003404413 8 1 0.002775580 0.001523283 0.000371026 9 1 -0.001541556 -0.001750263 -0.001487609 10 1 -0.001545957 0.001740714 -0.001487690 11 1 0.002784470 -0.001514978 0.000372701 12 1 0.002389672 -0.001251042 0.003404048 13 1 -0.001778512 0.000989752 -0.001144273 14 1 -0.001480968 0.001732511 0.000142446 15 1 -0.001470372 -0.001735138 0.000145780 16 1 -0.001769869 -0.000992686 -0.001143125 ------------------------------------------------------------------- Cartesian Forces: Max 0.061396664 RMS 0.019788238 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= -0.0038870967 Current lowest Hessian eigenvalue = 0.0003126013 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007935 at pt 45 Maximum DWI gradient std dev = 0.001967133 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82889 # 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 1.243498 0.676136 -0.299011 2 6 0 0.211695 1.373135 0.474740 3 6 0 -1.354325 0.748397 -0.194956 4 6 0 -1.352233 -0.752179 -0.194772 5 6 0 0.216004 -1.372741 0.474530 6 6 0 1.245596 -0.672433 -0.299128 7 1 0 1.875664 1.253830 -0.966311 8 1 0 0.135084 1.080750 1.527365 9 1 0 -2.083993 1.208075 0.472770 10 1 0 -2.080294 -1.213721 0.473394 11 1 0 0.138535 -1.080896 1.527225 12 1 0 1.879559 -1.248035 -0.966535 13 1 0 0.207445 -2.457652 0.380679 14 1 0 -1.386065 -1.209391 -1.184982 15 1 0 -1.389196 1.205216 -1.185332 16 1 0 0.200030 2.458065 0.381291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465987 0.000000 3 C 2.600911 1.814169 0.000000 4 C 2.964587 2.722329 1.500577 0.000000 5 C 2.419093 2.745880 2.722751 1.814506 0.000000 6 C 1.348571 2.419127 2.964659 2.601148 1.465961 7 H 1.085658 2.204463 3.359060 3.877972 3.424817 8 H 2.174384 1.095161 2.301127 2.921899 2.671072 9 H 3.456993 2.301615 1.090677 2.196287 3.456964 10 H 3.900739 3.456159 2.196276 1.090660 2.301798 11 H 2.764642 2.671206 2.922473 2.301243 1.095144 12 H 2.133681 3.424847 3.878025 3.359460 2.204458 13 H 3.369869 3.831944 3.612372 2.381676 1.088996 14 H 3.354812 3.460774 2.194104 1.091194 2.312421 15 H 2.827821 2.312334 1.091213 2.194076 3.460878 16 H 2.174145 1.089010 2.381396 3.612068 3.831974 6 7 8 9 10 6 C 0.000000 7 H 2.133684 0.000000 8 H 2.764591 3.045980 0.000000 9 H 3.901064 4.213304 2.460220 0.000000 10 H 3.457070 4.879668 3.359070 2.421798 0.000000 11 H 2.174395 3.832268 2.161648 3.360192 2.459960 12 H 1.085660 2.501868 3.832227 4.879940 4.213669 13 H 2.174145 4.286308 3.720270 4.323970 2.605707 14 H 2.828198 4.093184 3.862055 3.013202 1.797827 15 H 3.354557 3.272560 3.114104 1.797791 3.013344 16 H 3.369896 2.464541 1.792959 2.605303 4.323236 11 12 13 14 15 11 H 0.000000 12 H 3.045971 0.000000 13 H 1.792979 2.464574 0.000000 14 H 3.113998 3.273150 2.559048 0.000000 15 H 3.862413 4.092807 4.291649 2.414609 0.000000 16 H 3.720375 4.286330 4.915723 4.291753 2.559214 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195714 4.1872405 2.5869694 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1250297251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501202994747E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231580 -0.004438110 -0.005499512 2 6 -0.059511232 -0.018477108 -0.022243614 3 6 0.058655737 0.019502913 0.026355112 4 6 0.058724897 -0.019364364 0.026334653 5 6 -0.059593413 0.018332182 -0.022229327 6 6 0.000212671 0.004444092 -0.005498010 7 1 0.002358299 0.001279063 0.003570289 8 1 0.002306755 0.001441757 0.000024634 9 1 -0.001068450 -0.001778491 -0.001312137 10 1 -0.001072978 0.001770282 -0.001312414 11 1 0.002314810 -0.001434727 0.000025808 12 1 0.002361078 -0.001272725 0.003570160 13 1 -0.001951487 0.001002969 -0.001254609 14 1 -0.001017549 0.001776653 0.000359845 15 1 -0.001007551 -0.001778021 0.000362793 16 1 -0.001943168 -0.001006364 -0.001253671 ------------------------------------------------------------------- Cartesian Forces: Max 0.059593413 RMS 0.019354180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006795 at pt 67 Maximum DWI gradient std dev = 0.001660559 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 = 2.09017 # 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 1.243403 0.674994 -0.300522 2 6 0 0.194508 1.367745 0.468096 3 6 0 -1.337252 0.753793 -0.187233 4 6 0 -1.335140 -0.757535 -0.187055 5 6 0 0.198792 -1.367393 0.467889 6 6 0 1.245496 -0.671289 -0.300639 7 1 0 1.883919 1.258373 -0.953608 8 1 0 0.142368 1.085618 1.527120 9 1 0 -2.087103 1.201920 0.468625 10 1 0 -2.083419 -1.207594 0.469247 11 1 0 0.145846 -1.085741 1.526984 12 1 0 1.887823 -1.252556 -0.953832 13 1 0 0.200350 -2.454165 0.376090 14 1 0 -1.388890 -1.203187 -1.183554 15 1 0 -1.391987 1.199010 -1.183893 16 1 0 0.192964 2.454566 0.376704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473383 0.000000 3 C 2.584343 1.775580 0.000000 4 C 2.951931 2.699234 1.511329 0.000000 5 C 2.419300 2.735142 2.699639 1.775902 0.000000 6 C 1.346284 2.419336 2.952001 2.584574 1.473358 7 H 1.084948 2.210727 3.349310 3.874768 3.428550 8 H 2.172825 1.097200 2.288753 2.918671 2.672530 9 H 3.458541 2.287629 1.092356 2.198824 3.438995 10 H 3.899285 3.438215 2.198810 1.092339 2.287799 11 H 2.764887 2.672678 2.919247 2.288879 1.097183 12 H 2.134839 3.428582 3.874819 3.349699 2.210725 13 H 3.367105 3.823022 3.601742 2.356569 1.090643 14 H 3.352055 3.441626 2.196610 1.092934 2.296729 15 H 2.828465 2.296629 1.092953 2.196585 3.441713 16 H 2.174611 1.090657 2.356314 3.601460 3.823051 6 7 8 9 10 6 C 0.000000 7 H 2.134841 0.000000 8 H 2.764835 3.035927 0.000000 9 H 3.899601 4.218405 2.470725 0.000000 10 H 3.458615 4.883162 3.366311 2.409517 0.000000 11 H 2.172833 3.830027 2.171362 3.367429 2.470481 12 H 1.084950 2.510932 3.829986 4.883428 4.218760 13 H 2.174612 4.287824 3.722673 4.313695 2.603502 14 H 2.828859 4.101637 3.864083 3.000290 1.792802 15 H 3.351786 3.284526 3.117162 1.792766 3.000448 16 H 3.367133 2.461693 1.788864 2.603127 4.312991 11 12 13 14 15 11 H 0.000000 12 H 3.035911 0.000000 13 H 1.788885 2.461731 0.000000 14 H 3.117085 3.285126 2.554039 0.000000 15 H 3.864437 4.101250 4.279576 2.402199 0.000000 16 H 3.722786 4.287846 4.908736 4.279699 2.554203 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5417788 4.2380387 2.6055419 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3619665348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399634148822E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845694 -0.003216234 -0.004722557 2 6 -0.056170044 -0.017786428 -0.022382463 3 6 0.056181508 0.016903666 0.025622632 4 6 0.056250734 -0.016775152 0.025606475 5 6 -0.056258363 0.017654191 -0.022373234 6 6 -0.000861927 0.003219097 -0.004720861 7 1 0.002276051 0.001263487 0.003666089 8 1 0.001827489 0.001345083 -0.000266831 9 1 -0.000621198 -0.001752031 -0.001099328 10 1 -0.000625632 0.001745128 -0.001099810 11 1 0.001834497 -0.001339303 -0.000266200 12 1 0.002278759 -0.001257514 0.003666187 13 1 -0.002059723 0.000973258 -0.001342103 14 1 -0.000581832 0.001773525 0.000525439 15 1 -0.000572745 -0.001773864 0.000527928 16 1 -0.002051879 -0.000976909 -0.001341364 ------------------------------------------------------------------- Cartesian Forces: Max 0.056258363 RMS 0.018426607 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 = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001488899 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 = 2.35146 # 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 1.242988 0.674118 -0.301884 2 6 0 0.177498 1.362334 0.461097 3 6 0 -1.320108 0.758684 -0.179358 4 6 0 -1.317975 -0.762387 -0.179184 5 6 0 0.181753 -1.362021 0.460892 6 6 0 1.245076 -0.670412 -0.302000 7 1 0 1.892322 1.263092 -0.939869 8 1 0 0.148360 1.090437 1.525872 9 1 0 -2.088819 1.195557 0.465045 10 1 0 -2.085152 -1.201254 0.465665 11 1 0 0.151861 -1.090541 1.525737 12 1 0 1.896236 -1.257253 -0.940092 13 1 0 0.192528 -2.450642 0.370920 14 1 0 -1.390362 -1.196672 -1.181507 15 1 0 -1.393427 1.192494 -1.181838 16 1 0 0.185170 2.451029 0.371537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480220 0.000000 3 C 2.567416 1.737066 0.000000 4 C 2.938900 2.675974 1.521073 0.000000 5 C 2.419485 2.724358 2.676359 1.737367 0.000000 6 C 1.344532 2.419524 2.938967 2.567639 1.480197 7 H 1.084228 2.216569 3.339538 3.871332 3.432112 8 H 2.170765 1.099328 2.274701 2.913814 2.673919 9 H 3.458470 2.272449 1.094088 2.200631 3.420047 10 H 3.896494 3.419296 2.200614 1.094073 2.272604 11 H 2.764918 2.674081 2.914391 2.274831 1.099313 12 H 2.136407 3.432146 3.871380 3.339913 2.216571 13 H 3.364558 3.814072 3.590354 2.331188 1.092385 14 H 3.347853 3.421234 2.198330 1.094758 2.279553 15 H 2.827316 2.279448 1.094775 2.198310 3.421301 16 H 2.174830 1.092399 2.330961 3.590095 3.814098 6 7 8 9 10 6 C 0.000000 7 H 2.136409 0.000000 8 H 2.764867 3.025077 0.000000 9 H 3.896801 4.222301 2.478180 0.000000 10 H 3.458543 4.885573 3.371122 2.396814 0.000000 11 H 2.170771 3.827270 2.180980 3.372234 2.477950 12 H 1.084229 2.520347 3.827231 4.885832 4.222646 13 H 2.174832 4.289438 3.724929 4.302112 2.599571 14 H 2.827722 4.109116 3.863733 2.986927 1.787716 15 H 3.347571 3.295402 3.117565 1.787681 2.987102 16 H 3.364587 2.458729 1.784672 2.599227 4.301440 11 12 13 14 15 11 H 0.000000 12 H 3.025053 0.000000 13 H 1.784693 2.458770 0.000000 14 H 3.117513 3.296009 2.547157 0.000000 15 H 3.864081 4.108720 4.265999 2.389168 0.000000 16 H 3.725050 4.289460 4.901676 4.266142 2.547322 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656698 4.2912134 2.6245975 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6221922200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 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) = 0.304251407206E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=9.98D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001737964 -0.002289245 -0.003944705 2 6 -0.051326261 -0.016384442 -0.021750995 3 6 0.052083379 0.014077709 0.024136792 4 6 0.052151438 -0.013963546 0.024125440 5 6 -0.051418133 0.016268875 -0.021747368 6 6 -0.001752714 0.002289571 -0.003942887 7 1 0.002149867 0.001211880 0.003688803 8 1 0.001372894 0.001247072 -0.000488166 9 1 -0.000231614 -0.001675376 -0.000864977 10 1 -0.000235746 0.001669638 -0.000865654 11 1 0.001378730 -0.001242420 -0.000488084 12 1 0.002152331 -0.001206407 0.003689117 13 1 -0.002093688 0.000898406 -0.001404995 14 1 -0.000206999 0.001727211 0.000630064 15 1 -0.000199046 -0.001726833 0.000632055 16 1 -0.002086474 -0.000902094 -0.001404440 ------------------------------------------------------------------- Cartesian Forces: Max 0.052151438 RMS 0.016999028 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 = 0.001431167 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 = 2.61274 # 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 1.242257 0.673435 -0.303111 2 6 0 0.160707 1.356987 0.453748 3 6 0 -1.302938 0.763055 -0.171335 4 6 0 -1.300781 -0.766722 -0.171165 5 6 0 0.164931 -1.356711 0.453543 6 6 0 1.244339 -0.669730 -0.303227 7 1 0 1.900991 1.268010 -0.924823 8 1 0 0.153173 1.095360 1.523725 9 1 0 -2.089246 1.188962 0.462087 10 1 0 -2.085595 -1.194681 0.462704 11 1 0 0.156696 -1.095446 1.523590 12 1 0 1.904915 -1.262150 -0.925044 13 1 0 0.183942 -2.447162 0.365020 14 1 0 -1.390598 -1.189773 -1.178941 15 1 0 -1.393633 1.185597 -1.179265 16 1 0 0.176613 2.447534 0.365639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486549 0.000000 3 C 2.550179 1.698747 0.000000 4 C 2.925492 2.652660 1.529779 0.000000 5 C 2.419639 2.713702 2.653021 1.699017 0.000000 6 C 1.343167 2.419680 2.925558 2.550390 1.486529 7 H 1.083502 2.221928 3.329848 3.867749 3.435544 8 H 2.168283 1.101525 2.259185 2.907573 2.675458 9 H 3.456907 2.256234 1.095856 2.201677 3.400270 10 H 3.892419 3.399553 2.201655 1.095842 2.256369 11 H 2.764818 2.675632 2.908149 2.259312 1.101511 12 H 2.138319 3.435580 3.867797 3.330206 2.221935 13 H 3.362225 3.805255 3.578266 2.305597 1.094203 14 H 3.342236 3.399736 2.199202 1.096655 2.261093 15 H 2.824512 2.260990 1.096672 2.199190 3.399781 16 H 2.174914 1.094216 2.305403 3.578029 3.805279 6 7 8 9 10 6 C 0.000000 7 H 2.138320 0.000000 8 H 2.764767 3.013314 0.000000 9 H 3.892715 4.225135 2.482798 0.000000 10 H 3.456976 4.887018 3.373742 2.383645 0.000000 11 H 2.168285 3.824031 2.190809 3.374843 2.482578 12 H 1.083503 2.530163 3.823993 4.887270 4.225466 13 H 2.174916 4.291207 3.727332 4.289313 2.594041 14 H 2.824927 4.115803 3.861277 2.973123 1.782707 15 H 3.341942 3.305462 3.115590 1.782673 2.973313 16 H 3.362255 2.455616 1.780474 2.593728 4.288675 11 12 13 14 15 11 H 0.000000 12 H 3.013282 0.000000 13 H 1.780494 2.455660 0.000000 14 H 3.115556 3.306071 2.538508 0.000000 15 H 3.861619 4.115399 4.250940 2.375371 0.000000 16 H 3.727460 4.291229 4.894701 4.251103 2.538677 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5910902 4.3466514 2.6440295 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9042590907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 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) = 0.217683737488E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002404354 -0.001590609 -0.003166347 2 6 -0.044923228 -0.014228614 -0.020287130 3 6 0.046270397 0.011037598 0.021851265 4 6 0.046335057 -0.010941940 0.021844729 5 6 -0.045014876 0.014133430 -0.020289144 6 6 -0.002418574 0.001589117 -0.003164534 7 1 0.001985096 0.001121819 0.003628764 8 1 0.000968216 0.001158368 -0.000630230 9 1 0.000077544 -0.001549797 -0.000621157 10 1 0.000073894 0.001545018 -0.000621999 11 1 0.000972834 -0.001154661 -0.000630665 12 1 0.001987136 -0.001116962 0.003629271 13 1 -0.002043716 0.000775872 -0.001441289 14 1 0.000082605 0.001637717 0.000668942 15 1 0.000089278 -0.001636984 0.000670432 16 1 -0.002037310 -0.000779372 -0.001440909 ------------------------------------------------------------------- Cartesian Forces: Max 0.046335057 RMS 0.015040448 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 = 0.001509184 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 = 2.87403 # 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 1.241195 0.672892 -0.304211 2 6 0 0.144205 1.351835 0.446022 3 6 0 -1.285801 0.766847 -0.163154 4 6 0 -1.283619 -0.770480 -0.162985 5 6 0 0.148392 -1.351592 0.445816 6 6 0 1.243272 -0.669188 -0.304326 7 1 0 1.910161 1.273179 -0.907992 8 1 0 0.156956 1.100666 1.520758 9 1 0 -2.088481 1.182066 0.459834 10 1 0 -2.084845 -1.187807 0.460446 11 1 0 0.160498 -1.100737 1.520620 12 1 0 1.914093 -1.267297 -0.908210 13 1 0 0.174491 -2.443841 0.358100 14 1 0 -1.389728 -1.182346 -1.175944 15 1 0 -1.392734 1.178173 -1.176261 16 1 0 0.167190 2.444197 0.358720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492381 0.000000 3 C 2.532673 1.660790 0.000000 4 C 2.911693 2.629409 1.537328 0.000000 5 C 2.419772 2.703430 2.629741 1.661020 0.000000 6 C 1.342082 2.419815 2.911758 2.532867 1.492364 7 H 1.082779 2.226688 3.320440 3.864169 3.438902 8 H 2.165428 1.103768 2.242441 2.900247 2.677526 9 H 3.453950 2.239174 1.097642 2.201850 3.379826 10 H 3.887087 3.379150 2.201822 1.097630 2.239283 11 H 2.764720 2.677710 2.900818 2.242559 1.103756 12 H 2.140547 3.438939 3.864217 3.320776 2.226700 13 H 3.360140 3.796815 3.565484 2.279858 1.096076 14 H 3.335203 3.377247 2.199067 1.098625 2.241554 15 H 2.820171 2.241460 1.098640 2.199064 3.377265 16 H 2.174968 1.096087 2.279701 3.565273 3.796835 6 7 8 9 10 6 C 0.000000 7 H 2.140547 0.000000 8 H 2.764670 3.000385 0.000000 9 H 3.887373 4.227102 2.484789 0.000000 10 H 3.454013 4.887652 3.374469 2.369876 0.000000 11 H 2.165424 3.820334 2.201406 3.375554 2.484575 12 H 1.082779 2.540479 3.820296 4.887896 4.227416 13 H 2.174970 4.293224 3.730363 4.275347 2.587025 14 H 2.820592 4.121973 3.857016 2.958795 1.777918 15 H 3.334898 3.315133 3.111504 1.777888 2.959002 16 H 3.360171 2.452303 1.776376 2.586745 4.274747 11 12 13 14 15 11 H 0.000000 12 H 3.000342 0.000000 13 H 1.776394 2.452349 0.000000 14 H 3.111481 3.315740 2.528130 0.000000 15 H 3.857347 4.121563 4.234317 2.360521 0.000000 16 H 3.730498 4.293247 4.888043 4.234501 2.528309 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178607 4.4042704 2.6636876 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2066387328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 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) = 0.142768822173E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002792652 -0.001057370 -0.002372904 2 6 -0.036866352 -0.011263830 -0.017919866 3 6 0.038601031 0.007789465 0.018702575 4 6 0.038658477 -0.007716179 0.018700138 5 6 -0.036952171 0.011192293 -0.017926773 6 6 -0.002806996 0.001054949 -0.002371279 7 1 0.001782390 0.000985663 0.003466502 8 1 0.000632580 0.001087694 -0.000687111 9 1 0.000288438 -0.001371718 -0.000377444 10 1 0.000285407 0.001367661 -0.000378406 11 1 0.000636024 -0.001084709 -0.000687980 12 1 0.001783812 -0.000981524 0.003467158 13 1 -0.001897276 0.000602960 -0.001447983 14 1 0.000266936 0.001498982 0.000640062 15 1 0.000272252 -0.001498286 0.000641095 16 1 -0.001891899 -0.000606052 -0.001447785 ------------------------------------------------------------------- Cartesian Forces: Max 0.038658477 RMS 0.012509000 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 = 0.000007993 at pt 19 Maximum DWI gradient std dev = 0.001813979 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 = 3.13531 # 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 1.239764 0.672451 -0.305167 2 6 0 0.128127 1.347119 0.437833 3 6 0 -1.268808 0.769906 -0.154778 4 6 0 -1.266600 -0.773509 -0.154610 5 6 0 0.132275 -1.346906 0.437622 6 6 0 1.241833 -0.668748 -0.305281 7 1 0 1.920305 1.278674 -0.888474 8 1 0 0.159910 1.106927 1.516995 9 1 0 -2.086603 1.174738 0.458458 10 1 0 -2.082982 -1.180502 0.459065 11 1 0 0.163469 -1.106982 1.516851 12 1 0 1.924245 -1.272768 -0.888689 13 1 0 0.163948 -2.440887 0.349548 14 1 0 -1.387915 -1.174125 -1.172584 15 1 0 -1.390894 1.169956 -1.172896 16 1 0 0.156674 2.441227 0.350169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497652 0.000000 3 C 2.514964 1.623511 0.000000 4 C 2.897469 2.606399 1.543417 0.000000 5 C 2.419932 2.694028 2.606696 1.623691 0.000000 6 C 1.341201 2.419975 2.897533 2.515137 1.497639 7 H 1.082076 2.230622 3.311736 3.860877 3.442274 8 H 2.162205 1.106026 2.224779 2.892271 2.680878 9 H 3.449656 2.221524 1.099425 2.200891 3.358949 10 H 3.880480 3.358321 2.200858 1.099418 2.221601 11 H 2.764877 2.681071 2.892831 2.224878 1.106016 12 H 2.143103 3.442311 3.860923 3.312042 2.230640 13 H 3.358409 3.789204 3.551947 2.254061 1.097978 14 H 3.326703 3.353878 2.197584 1.100673 2.221169 15 H 2.814395 2.221094 1.100685 2.197592 3.353864 16 H 2.175113 1.097986 2.253948 3.551765 3.789221 6 7 8 9 10 6 C 0.000000 7 H 2.143103 0.000000 8 H 2.764828 2.985761 0.000000 9 H 3.880751 4.228515 2.484334 0.000000 10 H 3.449712 4.887710 3.373738 2.355243 0.000000 11 H 2.162195 3.816204 2.213912 3.374798 2.484121 12 H 1.082076 2.551445 3.816168 4.887943 4.228808 13 H 2.175113 4.295652 3.734961 4.260233 2.578615 14 H 2.814817 4.128106 3.851337 2.943743 1.773538 15 H 3.326385 3.325170 3.105556 1.773513 2.943965 16 H 3.358442 2.448706 1.772527 2.578374 4.259676 11 12 13 14 15 11 H 0.000000 12 H 2.985706 0.000000 13 H 1.772541 2.448750 0.000000 14 H 3.105537 3.325767 2.515919 0.000000 15 H 3.851652 4.127689 4.215869 2.344083 0.000000 16 H 3.735101 4.295676 4.882120 4.216077 2.516113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456899 4.4639789 2.6832828 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5269718128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.825480049983E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-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 -0.002815294 -0.000634577 -0.001531936 2 6 -0.027099557 -0.007447052 -0.014588868 3 6 0.028939579 0.004394996 0.014633708 4 6 0.028983897 -0.004347276 0.014633626 5 6 -0.027171373 0.007401454 -0.014598730 6 6 -0.002830008 0.000632359 -0.001530771 7 1 0.001534512 0.000786578 0.003164913 8 1 0.000381582 0.001042891 -0.000655267 9 1 0.000385267 -0.001130147 -0.000142889 10 1 0.000382931 0.001126608 -0.000143923 11 1 0.000384007 -0.001040379 -0.000656407 12 1 0.001535089 -0.000783249 0.003165640 13 1 -0.001634744 0.000378425 -0.001419517 14 1 0.000325430 0.001295151 0.000544641 15 1 0.000329377 -0.001294876 0.000545314 16 1 -0.001630695 -0.000380906 -0.001419532 ------------------------------------------------------------------- Cartesian Forces: Max 0.028983897 RMS 0.009376793 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 = 0.002626865 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 = 3.39653 # 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 1.237888 0.672091 -0.305872 2 6 0 0.112831 1.343445 0.428924 3 6 0 -1.252292 0.771868 -0.146119 4 6 0 -1.250060 -0.775446 -0.145950 5 6 0 0.116935 -1.343254 0.428707 6 6 0 1.239947 -0.668389 -0.305986 7 1 0 1.932535 1.284544 -0.864364 8 1 0 0.162389 1.115586 1.512347 9 1 0 -2.083661 1.166764 0.458417 10 1 0 -2.080056 -1.172556 0.459015 11 1 0 0.165965 -1.115621 1.512194 12 1 0 1.936476 -1.278612 -0.864574 13 1 0 0.151851 -2.438803 0.337829 14 1 0 -1.385500 -1.164615 -1.168887 15 1 0 -1.388452 1.160444 -1.169193 16 1 0 0.144604 2.439127 0.338448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502130 0.000000 3 C 2.497293 1.587745 0.000000 4 C 2.882849 2.584115 1.547315 0.000000 5 C 2.420280 2.686702 2.584366 1.587864 0.000000 6 C 1.340481 2.420322 2.882907 2.497440 1.502122 7 H 1.081456 2.233247 3.304821 3.858573 3.445832 8 H 2.158542 1.108233 2.206802 2.884608 2.687422 9 H 3.444057 2.203784 1.101172 2.198256 3.338218 10 H 3.872535 3.337651 2.198218 1.101169 2.203821 11 H 2.765917 2.687619 2.885146 2.206873 1.108227 12 H 2.146023 3.445867 3.858612 3.305088 2.233267 13 H 3.357304 3.783546 3.537546 2.228487 1.099866 14 H 3.316691 3.329918 2.194029 1.102812 2.200347 15 H 2.807396 2.200299 1.102820 2.194048 3.329861 16 H 2.175507 1.099870 2.228425 3.537401 3.783559 6 7 8 9 10 6 C 0.000000 7 H 2.146022 0.000000 8 H 2.765869 2.968286 0.000000 9 H 3.872785 4.230066 2.481558 0.000000 10 H 3.444101 4.887695 3.372486 2.339323 0.000000 11 H 2.158525 3.811770 2.231210 3.373506 2.481339 12 H 1.081456 2.563158 3.811735 4.887911 4.230327 13 H 2.175504 4.298770 3.743433 4.244075 2.568945 14 H 2.807812 4.135271 3.845034 2.927605 1.769897 15 H 3.316358 3.337256 3.098028 1.769878 2.927843 16 H 3.357338 2.444692 1.769213 2.568748 4.243572 11 12 13 14 15 11 H 0.000000 12 H 2.968215 0.000000 13 H 1.769222 2.444730 0.000000 14 H 3.098005 3.337832 2.501438 0.000000 15 H 3.845324 4.134844 4.195024 2.325060 0.000000 16 H 3.743576 4.298796 4.877936 4.195262 2.501654 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737238 4.5253428 2.7019669 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8579861694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000334 0.000000 0.000501 Rot= 1.000000 -0.000001 0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399974635297E-02 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.93D-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 -0.002297406 -0.000274826 -0.000579330 2 6 -0.015838038 -0.002845573 -0.010321788 3 6 0.017349270 0.001133484 0.009675154 4 6 0.017372751 -0.001112871 0.009674434 5 6 -0.015884840 0.002825942 -0.010331003 6 6 -0.002312005 0.000274377 -0.000579020 7 1 0.001213925 0.000489192 0.002649925 8 1 0.000227164 0.001030442 -0.000537444 9 1 0.000353384 -0.000802628 0.000069965 10 1 0.000351724 0.000799549 0.000068917 11 1 0.000228891 -0.001028169 -0.000538580 12 1 0.001213404 -0.000486768 0.002650557 13 1 -0.001222297 0.000110229 -0.001343478 14 1 0.000230714 0.000992590 0.000392495 15 1 0.000233336 -0.000993060 0.000392985 16 1 -0.001219976 -0.000111909 -0.001343790 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372751 RMS 0.005714243 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005018104 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 = 3.65747 # 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 1.235654 0.671820 -0.305689 2 6 0 0.099776 1.343010 0.418508 3 6 0 -1.237939 0.771858 -0.137063 4 6 0 -1.235691 -0.775427 -0.136897 5 6 0 0.103840 -1.342830 0.418281 6 6 0 1.237695 -0.668116 -0.305803 7 1 0 1.949907 1.290149 -0.831465 8 1 0 0.165331 1.131716 1.506381 9 1 0 -2.079784 1.158171 0.461352 10 1 0 -2.076199 -1.164005 0.461934 11 1 0 0.168932 -1.131715 1.506215 12 1 0 1.953835 -1.284181 -0.831669 13 1 0 0.137670 -2.439353 0.317850 14 1 0 -1.384142 -1.153145 -1.164664 15 1 0 -1.387065 1.148959 -1.164962 16 1 0 0.130443 2.439660 0.318461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505050 0.000000 3 C 2.481351 1.557033 0.000000 4 C 2.868895 2.565096 1.547286 0.000000 5 C 2.421560 2.685843 2.565284 1.557084 0.000000 6 C 1.339938 2.421594 2.868930 2.481467 1.505046 7 H 1.081170 2.233431 3.303510 3.859671 3.449987 8 H 2.154227 1.110141 2.190793 2.881045 2.703909 9 H 3.437589 2.187803 1.102743 2.192988 3.320403 10 H 3.863660 3.319921 2.192953 1.102744 2.187796 11 H 2.770133 2.704100 2.881534 2.190827 1.110139 12 H 2.149042 3.450016 3.859688 3.303727 2.233449 13 H 3.357644 3.783892 3.522942 2.204896 1.101632 14 H 3.306307 3.307451 2.187001 1.104995 2.180777 15 H 2.800834 2.180763 1.104998 2.187028 3.307336 16 H 2.176307 1.101632 2.204889 3.522848 3.783901 6 7 8 9 10 6 C 0.000000 7 H 2.149040 0.000000 8 H 2.770085 2.945393 0.000000 9 H 3.863874 4.234053 2.476556 0.000000 10 H 3.437618 4.889303 3.374264 2.322179 0.000000 11 H 2.154203 3.808156 2.263434 3.375210 2.476323 12 H 1.081169 2.574334 3.808121 4.889486 4.234267 13 H 2.176299 4.302827 3.763762 4.228460 2.559001 14 H 2.801236 4.146877 3.841346 2.910331 1.767733 15 H 3.305947 3.356567 3.089710 1.767723 2.910584 16 H 3.357676 2.440114 1.767227 2.558855 4.228032 11 12 13 14 15 11 H 0.000000 12 H 2.945305 0.000000 13 H 1.767231 2.440137 0.000000 14 H 3.089676 3.357104 2.483565 0.000000 15 H 3.841587 4.146428 4.171275 2.302105 0.000000 16 H 3.763903 4.302854 4.879019 4.171556 2.483805 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972887 4.5842372 2.7156039 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1564922515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000474 0.000000 0.000619 Rot= 1.000000 -0.000001 0.000449 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165417651374E-02 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894399 0.000047926 0.000586569 2 6 -0.004761782 0.001785036 -0.005691435 3 6 0.005254315 -0.000926477 0.004422585 4 6 0.005253275 0.000923532 0.004418083 5 6 -0.004774247 -0.001784721 -0.005695110 6 6 -0.000906574 -0.000044507 0.000585542 7 1 0.000732156 0.000038095 0.001785103 8 1 0.000157503 0.001037181 -0.000374432 9 1 0.000194445 -0.000369224 0.000235669 10 1 0.000193324 0.000366998 0.000234651 11 1 0.000159130 -0.001035070 -0.000375119 12 1 0.000730398 -0.000036752 0.001785283 13 1 -0.000623334 -0.000132593 -0.001186809 14 1 -0.000046257 0.000539557 0.000228226 15 1 -0.000044880 -0.000540811 0.000228754 16 1 -0.000623074 0.000131831 -0.001187557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005695110 RMS 0.002187454 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 = 0.000006304 at pt 33 Maximum DWI gradient std dev = 0.014492713 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91539 # 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 1.235429 0.671699 -0.301928 2 6 0 0.094257 1.351095 0.406141 3 6 0 -1.233168 0.770102 -0.129093 4 6 0 -1.230932 -0.773694 -0.128941 5 6 0 0.098315 -1.350907 0.405911 6 6 0 1.237442 -0.667981 -0.302047 7 1 0 1.972731 1.290456 -0.794895 8 1 0 0.169468 1.165440 1.498778 9 1 0 -2.076329 1.152558 0.471402 10 1 0 -2.072770 -1.158443 0.471949 11 1 0 0.173129 -1.165379 1.498597 12 1 0 1.976609 -1.284435 -0.795106 13 1 0 0.126613 -2.446362 0.281065 14 1 0 -1.391647 -1.143652 -1.159172 15 1 0 -1.394544 1.139419 -1.159452 16 1 0 0.119368 2.446665 0.281644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505063 0.000000 3 C 2.476596 1.544696 0.000000 4 C 2.863917 2.560697 1.543798 0.000000 5 C 2.425902 2.702006 2.560812 1.544714 0.000000 6 C 1.339681 2.425917 2.863898 2.476693 1.505059 7 H 1.081430 2.230433 3.315396 3.868807 3.454298 8 H 2.150022 1.110846 2.184867 2.893239 2.744344 9 H 3.434677 2.180624 1.103533 2.187591 3.316731 10 H 3.859079 3.316342 2.187572 1.103536 2.180600 11 H 2.783025 2.744508 2.893637 2.184876 1.110846 12 H 2.149193 3.454311 3.868768 3.315562 2.230437 13 H 3.360306 3.799654 3.516088 2.192909 1.102909 14 H 3.306341 3.298770 2.179136 1.106379 2.170812 15 H 2.805507 2.170811 1.106380 2.179157 3.298593 16 H 2.176386 1.102907 2.192926 3.516050 3.799663 6 7 8 9 10 6 C 0.000000 7 H 2.149192 0.000000 8 H 2.782979 2.920330 0.000000 9 H 3.859231 4.244692 2.469671 0.000000 10 H 3.434695 4.895721 3.388576 2.311004 0.000000 11 H 2.149996 3.811798 2.330823 3.389399 2.469437 12 H 1.081430 2.574893 3.811765 4.895843 4.244853 13 H 2.176373 4.304608 3.811794 4.223909 2.555867 14 H 2.805893 4.168527 3.851453 2.898300 1.767683 15 H 3.305933 3.390318 3.084315 1.767678 2.898556 16 H 3.360328 2.435305 1.767897 2.555740 4.223564 11 12 13 14 15 11 H 0.000000 12 H 2.920238 0.000000 13 H 1.767898 2.435304 0.000000 14 H 3.084271 3.390798 2.465045 0.000000 15 H 3.851613 4.168032 4.152930 2.283073 0.000000 16 H 3.811919 4.304630 4.893032 4.153251 2.465275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6962951 4.6135212 2.7083617 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164916029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000306 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587216077264E-03 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000625496 0.000149810 0.001532439 2 6 -0.000440922 0.003138160 -0.003416612 3 6 -0.000128284 -0.000310530 0.001846470 4 6 -0.000133378 0.000301799 0.001841470 5 6 -0.000437035 -0.003134495 -0.003416163 6 6 0.000618871 -0.000143986 0.001530725 7 1 0.000260738 -0.000239729 0.000835765 8 1 0.000067693 0.000933219 -0.000337110 9 1 0.000076293 -0.000070723 0.000304948 10 1 0.000075610 0.000069816 0.000304057 11 1 0.000069643 -0.000931689 -0.000337034 12 1 0.000259077 0.000240068 0.000835264 13 1 -0.000154587 -0.000055161 -0.000939725 14 1 -0.000302324 0.000148921 0.000177830 15 1 -0.000301951 -0.000150250 0.000178329 16 1 -0.000154939 0.000054770 -0.000940650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416612 RMS 0.001135364 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 = 0.000000301 at pt 82 Maximum DWI gradient std dev = 0.029666987 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 = 4.16575 # 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 1.238254 0.671591 -0.295317 2 6 0 0.093029 1.361898 0.393698 3 6 0 -1.234974 0.769586 -0.122947 4 6 0 -1.232749 -0.773207 -0.122810 5 6 0 0.097103 -1.361700 0.393471 6 6 0 1.240246 -0.667855 -0.295442 7 1 0 1.990322 1.286534 -0.770789 8 1 0 0.171573 1.203837 1.490416 9 1 0 -2.073299 1.150393 0.486010 10 1 0 -2.069760 -1.156306 0.486520 11 1 0 0.175320 -1.203725 1.490226 12 1 0 1.994149 -1.280468 -0.771019 13 1 0 0.122253 -2.454329 0.240407 14 1 0 -1.407418 -1.139744 -1.152440 15 1 0 -1.410312 1.135453 -1.152703 16 1 0 0.114979 2.454638 0.240949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504262 0.000000 3 C 2.481163 1.543161 0.000000 4 C 2.867586 2.565763 1.542794 0.000000 5 C 2.431239 2.723602 2.565833 1.543171 0.000000 6 C 1.339448 2.431239 2.867527 2.481251 1.504260 7 H 1.081589 2.227426 3.330085 3.879509 3.457300 8 H 2.147076 1.110830 2.184007 2.912614 2.791203 9 H 3.436001 2.178585 1.103916 2.185732 3.321118 10 H 3.859460 3.320787 2.185721 1.103919 2.178565 11 H 2.799071 2.791338 2.912938 2.184007 1.110831 12 H 2.146672 3.457299 3.879426 3.330218 2.227423 13 H 3.362117 3.819417 3.516777 2.189550 1.103585 14 H 3.318911 3.301529 2.176036 1.106796 2.168569 15 H 2.822265 2.168564 1.106798 2.176049 3.301322 16 H 2.174531 1.103583 2.189565 3.516771 3.819427 6 7 8 9 10 6 C 0.000000 7 H 2.146673 0.000000 8 H 2.799033 2.903056 0.000000 9 H 3.859570 4.255713 2.459906 0.000000 10 H 3.436014 4.902301 3.406120 2.306701 0.000000 11 H 2.147053 3.822016 2.407565 3.406847 2.459687 12 H 1.081589 2.567005 3.821994 4.902380 4.255840 13 H 2.174519 4.301890 3.866152 4.227859 2.559367 14 H 2.822632 4.192507 3.869144 2.893552 1.767813 15 H 3.318475 3.425346 3.081090 1.767811 2.893800 16 H 3.362129 2.430019 1.768863 2.559232 4.227565 11 12 13 14 15 11 H 0.000000 12 H 2.902974 0.000000 13 H 1.768862 2.430005 0.000000 14 H 3.081045 3.425776 2.451133 0.000000 15 H 3.869244 4.191981 4.144400 2.275198 0.000000 16 H 3.866259 4.301904 4.908973 4.144732 2.451332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809386 4.6164992 2.6887003 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093999543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000104 0.000000 -0.000152 Rot= 1.000000 0.000000 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138542735328E-03 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000773067 0.000065417 0.001578348 2 6 -0.000194816 0.002408056 -0.002750131 3 6 -0.000515415 -0.000000660 0.001323683 4 6 -0.000516780 -0.000004715 0.001320520 5 6 -0.000190223 -0.002406031 -0.002749529 6 6 0.000769901 -0.000061573 0.001577102 7 1 0.000217786 -0.000129249 0.000457206 8 1 0.000012822 0.000741994 -0.000326885 9 1 0.000087500 -0.000042780 0.000276049 10 1 0.000087070 0.000042428 0.000275413 11 1 0.000014661 -0.000741082 -0.000326628 12 1 0.000217004 0.000129616 0.000456758 13 1 -0.000065689 0.000061661 -0.000736331 14 1 -0.000315609 0.000064242 0.000180504 15 1 -0.000315660 -0.000065278 0.000180895 16 1 -0.000065618 -0.000062049 -0.000736975 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750131 RMS 0.000917371 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 = 0.025174437 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 = 4.42638 # 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 1.242081 0.671446 -0.287870 2 6 0 0.092032 1.372168 0.380651 3 6 0 -1.237728 0.769380 -0.116909 4 6 0 -1.235505 -0.773023 -0.116785 5 6 0 0.096128 -1.371963 0.380428 6 6 0 1.244062 -0.667696 -0.287999 7 1 0 2.006577 1.282667 -0.749246 8 1 0 0.172557 1.242390 1.480956 9 1 0 -2.069602 1.148341 0.502644 10 1 0 -2.066076 -1.154270 0.503118 11 1 0 0.176401 -1.242241 1.480759 12 1 0 2.010368 -1.276559 -0.749491 13 1 0 0.119002 -2.460831 0.198825 14 1 0 -1.426063 -1.137198 -1.144673 15 1 0 -1.428967 1.132851 -1.144921 16 1 0 0.111705 2.461145 0.199335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 C 2.487623 1.542459 0.000000 4 C 2.873011 2.571311 1.542404 0.000000 5 C 2.436258 2.744134 2.571355 1.542465 0.000000 6 C 1.339144 2.436250 2.872932 2.487702 1.503509 7 H 1.082087 2.224896 3.344970 3.890625 3.460208 8 H 2.144436 1.110854 2.183074 2.932116 2.837578 9 H 3.437963 2.176612 1.104298 2.184274 3.325246 10 H 3.860415 3.324953 2.184267 1.104300 2.176596 11 H 2.815301 2.837691 2.932391 2.183069 1.110856 12 H 2.144314 3.460201 3.890521 3.345080 2.224890 13 H 3.362937 3.837404 3.517765 2.187006 1.104145 14 H 3.335310 3.305774 2.174122 1.107018 2.167513 15 H 2.842873 2.167505 1.107019 2.174131 3.305556 16 H 2.172128 1.104144 2.187018 3.517776 3.837415 6 7 8 9 10 6 C 0.000000 7 H 2.144316 0.000000 8 H 2.815272 2.887742 0.000000 9 H 3.860503 4.266205 2.448105 0.000000 10 H 3.437970 4.908521 3.422225 2.302614 0.000000 11 H 2.144413 3.833748 2.484634 3.422882 2.447902 12 H 1.082087 2.559228 3.833738 4.908579 4.266308 13 H 2.172117 4.298320 3.919257 4.231834 2.564033 14 H 2.843218 4.218426 3.887409 2.889893 1.767801 15 H 3.334872 3.461497 3.077679 1.767802 2.890132 16 H 3.362941 2.424697 1.769638 2.563894 4.231576 11 12 13 14 15 11 H 0.000000 12 H 2.887669 0.000000 13 H 1.769636 2.424680 0.000000 14 H 3.077631 3.461885 2.438077 0.000000 15 H 3.887475 4.217896 4.137199 2.270051 0.000000 16 H 3.919349 4.298328 4.921982 4.137530 2.438249 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664581 4.6144419 2.6679360 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856907187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 -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) = -0.715924531903E-03 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645640 0.000061186 0.001280156 2 6 -0.000138160 0.001726347 -0.002148357 3 6 -0.000455211 0.000025936 0.001009625 4 6 -0.000455097 -0.000028705 0.001007638 5 6 -0.000134035 -0.001725348 -0.002147916 6 6 0.000644544 -0.000058996 0.001279594 7 1 0.000156397 -0.000088157 0.000344785 8 1 -0.000000842 0.000566602 -0.000315050 9 1 0.000091262 -0.000038222 0.000213985 10 1 0.000090970 0.000038116 0.000213571 11 1 0.000000680 -0.000566098 -0.000314813 12 1 0.000156019 0.000088416 0.000344564 13 1 -0.000045371 0.000123988 -0.000555034 14 1 -0.000255807 0.000045981 0.000171166 15 1 -0.000255963 -0.000046714 0.000171493 16 1 -0.000045026 -0.000124332 -0.000555408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148357 RMS 0.000705448 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 = 0.033016591 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 = 4.68765 # 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 1.246154 0.671290 -0.280243 2 6 0 0.091037 1.381766 0.367345 3 6 0 -1.240675 0.769174 -0.110844 4 6 0 -1.238450 -0.772833 -0.110732 5 6 0 0.095157 -1.381558 0.367125 6 6 0 1.248130 -0.667529 -0.280374 7 1 0 2.022492 1.279133 -0.727344 8 1 0 0.173277 1.280475 1.470579 9 1 0 -2.065449 1.146292 0.519883 10 1 0 -2.061930 -1.152229 0.520324 11 1 0 0.177223 -1.280301 1.470377 12 1 0 2.026262 -1.272986 -0.727596 13 1 0 0.115903 -2.465898 0.157201 14 1 0 -1.445457 -1.134992 -1.136330 15 1 0 -1.448378 1.130594 -1.136564 16 1 0 0.108592 2.466213 0.157690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 C 2.494513 1.541878 0.000000 4 C 2.878799 2.576507 1.542009 0.000000 5 C 2.440915 2.763327 2.576539 1.541883 0.000000 6 C 1.338821 2.440905 2.878716 2.494584 1.502810 7 H 1.082623 2.222475 3.359819 3.901861 3.462912 8 H 2.141856 1.110922 2.182106 2.951201 2.882731 9 H 3.439846 2.174660 1.104667 2.182806 3.328901 10 H 3.861289 3.328634 2.182802 1.104668 2.174646 11 H 2.831252 2.882830 2.951448 2.182100 1.110924 12 H 2.142172 3.462903 3.901753 3.359914 2.222469 13 H 3.363149 3.853478 3.518216 2.184612 1.104667 14 H 3.352657 3.309973 2.172419 1.107187 2.166717 15 H 2.864393 2.166709 1.107189 2.172426 3.309757 16 H 2.169695 1.104666 2.184621 3.518236 3.853490 6 7 8 9 10 6 C 0.000000 7 H 2.142175 0.000000 8 H 2.831230 2.872362 0.000000 9 H 3.861368 4.276036 2.435923 0.000000 10 H 3.439847 4.914337 3.437613 2.298524 0.000000 11 H 2.141835 3.845217 2.560779 3.438222 2.435736 12 H 1.082624 2.552121 3.845216 4.914388 4.276120 13 H 2.169686 4.294503 3.970335 4.235298 2.569152 14 H 2.864715 4.245226 3.905221 2.886466 1.767721 15 H 3.352233 3.498066 3.073991 1.767722 2.886695 16 H 3.363151 2.419805 1.770264 2.569013 4.235067 11 12 13 14 15 11 H 0.000000 12 H 2.872296 0.000000 13 H 1.770263 2.419789 0.000000 14 H 3.073943 3.498420 2.425362 0.000000 15 H 3.905270 4.244711 4.129838 2.265588 0.000000 16 H 3.970418 4.294507 4.932116 4.130161 2.425515 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537054 4.6108815 2.6477648 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651130483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 -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) = -0.115143875581E-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=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468484 0.000068822 0.000958498 2 6 -0.000092996 0.001209019 -0.001582195 3 6 -0.000330736 0.000038331 0.000744498 4 6 -0.000330173 -0.000039672 0.000743254 5 6 -0.000089750 -0.001208567 -0.001581929 6 6 0.000468407 -0.000067593 0.000958486 7 1 0.000090856 -0.000069817 0.000268501 8 1 -0.000006022 0.000418101 -0.000293952 9 1 0.000084842 -0.000031091 0.000149700 10 1 0.000084624 0.000031109 0.000149446 11 1 -0.000004870 -0.000417851 -0.000293786 12 1 0.000090648 0.000069955 0.000268457 13 1 -0.000031685 0.000160636 -0.000394842 14 1 -0.000185144 0.000036141 0.000150314 15 1 -0.000185282 -0.000036638 0.000150585 16 1 -0.000031203 -0.000160884 -0.000395036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582195 RMS 0.000516285 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 = 0.045037301 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94897 # 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 1.250189 0.671130 -0.272524 2 6 0 0.090047 1.390941 0.353898 3 6 0 -1.243581 0.768971 -0.104740 4 6 0 -1.241352 -0.772640 -0.104637 5 6 0 0.094192 -1.390731 0.353681 6 6 0 1.252164 -0.667360 -0.272653 7 1 0 2.037950 1.275813 -0.704962 8 1 0 0.173900 1.318522 1.459381 9 1 0 -2.060910 1.144297 0.537262 10 1 0 -2.057395 -1.150237 0.537672 11 1 0 0.177950 -1.318332 1.459175 12 1 0 2.041708 -1.269628 -0.705211 13 1 0 0.112900 -2.469766 0.115470 14 1 0 -1.464935 -1.132905 -1.127590 15 1 0 -1.467874 1.128460 -1.127812 16 1 0 0.105580 2.470082 0.115945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 C 2.501322 1.541350 0.000000 4 C 2.884517 2.581465 1.541612 0.000000 5 C 2.445350 2.781675 2.581491 1.541353 0.000000 6 C 1.338491 2.445339 2.884438 2.501387 1.502151 7 H 1.083149 2.220082 3.374256 3.912848 3.465455 8 H 2.139395 1.111022 2.181223 2.970194 2.927282 9 H 3.441368 2.172803 1.105017 2.181366 3.332347 10 H 3.861853 3.332096 2.181363 1.105019 2.172790 11 H 2.847180 2.927375 2.970423 2.181217 1.111024 12 H 2.140155 3.465446 3.912745 3.374340 2.220076 13 H 3.362915 3.868130 3.518231 2.182358 1.105175 14 H 3.370101 3.313997 2.170795 1.107345 2.165990 15 H 2.885920 2.165982 1.107346 2.170802 3.313788 16 H 2.167318 1.105173 2.182365 3.518256 3.868142 6 7 8 9 10 6 C 0.000000 7 H 2.140157 0.000000 8 H 2.847161 2.856727 0.000000 9 H 3.861932 4.284982 2.423847 0.000000 10 H 3.441363 4.919523 3.452969 2.294536 0.000000 11 H 2.139375 3.856511 2.636857 3.453543 2.423673 12 H 1.083150 2.545443 3.856513 4.919578 4.285051 13 H 2.167310 4.290488 4.020068 4.238492 2.574800 14 H 2.886222 4.272089 3.922715 2.883152 1.767599 15 H 3.369699 3.534306 3.070035 1.767601 2.883372 16 H 3.362916 2.415414 1.770757 2.574663 4.238280 11 12 13 14 15 11 H 0.000000 12 H 2.856664 0.000000 13 H 1.770755 2.415399 0.000000 14 H 3.069985 3.534635 2.412874 0.000000 15 H 3.922758 4.271601 4.122115 2.261367 0.000000 16 H 4.020147 4.290492 4.939854 4.122428 2.413014 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416755 4.6071106 2.6283850 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490188923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000079 0.000000 -0.000198 Rot= 1.000000 0.000000 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146063369144E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290133 0.000077655 0.000665909 2 6 -0.000051010 0.000807992 -0.001061936 3 6 -0.000200055 0.000050183 0.000507723 4 6 -0.000199500 -0.000050780 0.000506985 5 6 -0.000048701 -0.000807793 -0.001061811 6 6 0.000290410 -0.000077008 0.000666126 7 1 0.000031747 -0.000056917 0.000196960 8 1 -0.000009885 0.000290441 -0.000272721 9 1 0.000075026 -0.000024307 0.000090716 10 1 0.000074845 0.000024386 0.000090585 11 1 -0.000009087 -0.000290331 -0.000272628 12 1 0.000031592 0.000056947 0.000197000 13 1 -0.000020048 0.000186850 -0.000252989 14 1 -0.000117950 0.000028582 0.000126477 15 1 -0.000118026 -0.000028900 0.000126695 16 1 -0.000019491 -0.000186999 -0.000253090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001061936 RMS 0.000351355 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 = 0.066039795 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 = 5.21029 # 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 1.254036 0.670970 -0.264718 2 6 0 0.089076 1.399867 0.340375 3 6 0 -1.246315 0.768780 -0.098608 4 6 0 -1.244082 -0.772459 -0.098513 5 6 0 0.093246 -1.399657 0.340160 6 6 0 1.256011 -0.667191 -0.264843 7 1 0 2.052747 1.272621 -0.682329 8 1 0 0.174444 1.356865 1.447389 9 1 0 -2.055990 1.142348 0.554587 10 1 0 -2.052479 -1.148286 0.554972 11 1 0 0.178600 -1.356666 1.447177 12 1 0 2.056498 -1.266400 -0.682571 13 1 0 0.110007 -2.472566 0.073534 14 1 0 -1.484201 -1.130869 -1.118537 15 1 0 -1.487155 1.126377 -1.118749 16 1 0 0.102681 2.472882 0.074000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501519 0.000000 3 C 2.507770 1.540859 0.000000 4 C 2.889931 2.586297 1.541241 0.000000 5 C 2.449654 2.799526 2.586322 1.540862 0.000000 6 C 1.338162 2.449643 2.889858 2.507830 1.501518 7 H 1.083663 2.217683 3.387978 3.923299 3.467881 8 H 2.137120 1.111133 2.180483 2.989323 2.971694 9 H 3.442343 2.171063 1.105347 2.179959 3.335713 10 H 3.861945 3.335475 2.179957 1.105348 2.171052 11 H 2.863294 2.971784 2.989542 2.180477 1.111135 12 H 2.138211 3.467873 3.923205 3.388056 2.217677 13 H 3.362296 3.881672 3.517893 2.180257 1.105670 14 H 3.387266 3.317869 2.169220 1.107503 2.165267 15 H 2.907042 2.165259 1.107505 2.169227 3.317669 16 H 2.165002 1.105669 2.180263 3.517921 3.881686 6 7 8 9 10 6 C 0.000000 7 H 2.138213 0.000000 8 H 2.863273 2.840919 0.000000 9 H 3.862026 4.292861 2.412042 0.000000 10 H 3.442332 4.923879 3.468627 2.290636 0.000000 11 H 2.137101 3.867865 2.713535 3.469176 2.411880 12 H 1.083664 2.539024 3.867864 4.923939 4.292919 13 H 2.164995 4.286257 4.068928 4.241528 2.581055 14 H 2.907327 4.298494 3.940039 2.879897 1.767449 15 H 3.386887 3.569700 3.065796 1.767451 2.880108 16 H 3.362297 2.411518 1.771113 2.580920 4.241333 11 12 13 14 15 11 H 0.000000 12 H 2.840858 0.000000 13 H 1.771111 2.411505 0.000000 14 H 3.065743 3.570012 2.400559 0.000000 15 H 3.940079 4.298035 4.113983 2.257248 0.000000 16 H 4.069007 4.286260 4.945454 4.114288 2.400689 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296512 4.6038753 2.6098552 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6375770394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165864099534E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134803 0.000085771 0.000405547 2 6 -0.000014451 0.000482419 -0.000596999 3 6 -0.000086795 0.000060491 0.000298439 4 6 -0.000086388 -0.000060680 0.000298104 5 6 -0.000013006 -0.000482317 -0.000596970 6 6 0.000135140 -0.000085521 0.000405730 7 1 -0.000016704 -0.000045934 0.000130910 8 1 -0.000013202 0.000177183 -0.000252969 9 1 0.000063768 -0.000018389 0.000039114 10 1 0.000063619 0.000018497 0.000039076 11 1 -0.000012721 -0.000177144 -0.000252932 12 1 -0.000016849 0.000045870 0.000130965 13 1 -0.000010224 0.000206386 -0.000126805 14 1 -0.000058680 0.000022208 0.000102749 15 1 -0.000058691 -0.000022380 0.000102905 16 1 -0.000009620 -0.000206460 -0.000126865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596999 RMS 0.000211522 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 = 0.109212695 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 = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47163 # 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 1.257645 0.670812 -0.256823 2 6 0 0.088129 1.408597 0.326799 3 6 0 -1.248835 0.768609 -0.092454 4 6 0 -1.246599 -0.772295 -0.092363 5 6 0 0.092323 -1.408387 0.326584 6 6 0 1.259621 -0.667024 -0.256945 7 1 0 2.066826 1.269528 -0.659545 8 1 0 0.174901 1.395576 1.434575 9 1 0 -2.050692 1.140438 0.571806 10 1 0 -2.047182 -1.146368 0.572177 11 1 0 0.179167 -1.395374 1.434356 12 1 0 2.070570 -1.263270 -0.659778 13 1 0 0.107234 -2.474316 0.031382 14 1 0 -1.503166 -1.128869 -1.109197 15 1 0 -1.506127 1.124325 -1.109406 16 1 0 0.099906 2.474633 0.031848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 C 2.513766 1.540399 0.000000 4 C 2.894968 2.591040 1.540906 0.000000 5 C 2.453855 2.816987 2.591063 1.540403 0.000000 6 C 1.337838 2.453845 2.894901 2.513823 1.500902 7 H 1.084168 2.215278 3.400900 3.933131 3.470208 8 H 2.135052 1.111245 2.179892 3.008632 3.016069 9 H 3.442712 2.169445 1.105655 2.178585 3.339035 10 H 3.861510 3.338803 2.178584 1.105656 2.169436 11 H 2.879640 3.016160 3.008847 2.179886 1.111247 12 H 2.136327 3.470199 3.933045 3.400974 2.215272 13 H 3.361300 3.894181 3.517218 2.178314 1.106151 14 H 3.404037 3.321601 2.167688 1.107665 2.164528 15 H 2.927628 2.164520 1.107666 2.167695 3.321407 16 H 2.162744 1.106150 2.178318 3.517250 3.894197 6 7 8 9 10 6 C 0.000000 7 H 2.136329 0.000000 8 H 2.879614 2.824997 0.000000 9 H 3.861596 4.299633 2.400568 0.000000 10 H 3.442696 4.927347 3.484660 2.286808 0.000000 11 H 2.135034 3.879353 2.790953 3.485197 2.400413 12 H 1.084169 2.532801 3.879348 4.927415 4.299681 13 H 2.162737 4.281793 4.116988 4.244425 2.587936 14 H 2.927905 4.324273 3.957209 2.876683 1.767279 15 H 3.403673 3.604089 3.061253 1.767282 2.876892 16 H 3.361302 2.408128 1.771336 2.587799 4.244242 11 12 13 14 15 11 H 0.000000 12 H 2.824935 0.000000 13 H 1.771334 2.408116 0.000000 14 H 3.061197 3.604391 2.388417 0.000000 15 H 3.957250 4.323835 4.105430 2.253196 0.000000 16 H 4.117070 4.281797 4.948954 4.105734 2.388542 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174236 4.6014111 2.5921819 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308534919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175966788228E-02 A.U. after 10 cycles NFock= 9 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-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 0.000010993 0.000092993 0.000175528 2 6 0.000016132 0.000211356 -0.000190037 3 6 0.000001386 0.000068635 0.000115695 4 6 0.000001633 -0.000068597 0.000115714 5 6 0.000016811 -0.000211303 -0.000190079 6 6 0.000011289 -0.000093027 0.000175549 7 1 -0.000055076 -0.000036510 0.000072195 8 1 -0.000015977 0.000075218 -0.000233851 9 1 0.000052079 -0.000013349 -0.000005049 10 1 0.000051994 0.000013481 -0.000005029 11 1 -0.000015780 -0.000075217 -0.000233875 12 1 -0.000055209 0.000036359 0.000072225 13 1 -0.000002117 0.000219740 -0.000015042 14 1 -0.000008360 0.000016706 0.000080543 15 1 -0.000008322 -0.000016750 0.000080599 16 1 -0.000001477 -0.000219738 -0.000015087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233875 RMS 0.000105514 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 = 0.228139078 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 = 5.73298 # 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 1.230856 0.713222 -0.278513 2 6 0 0.368090 1.415514 0.518652 3 6 0 -1.500239 0.681504 -0.256369 4 6 0 -1.498288 -0.685642 -0.256095 5 6 0 0.372518 -1.414721 0.518369 6 6 0 1.233084 -0.709570 -0.278629 7 1 0 1.812594 1.223002 -1.046488 8 1 0 0.022641 1.036120 1.475692 9 1 0 -2.002238 1.247034 0.519108 10 1 0 -1.998424 -1.252269 0.519768 11 1 0 0.025763 -1.036607 1.475425 12 1 0 1.816473 -1.217393 -1.046656 13 1 0 0.248444 -2.483644 0.408323 14 1 0 -1.307755 -1.247771 -1.162784 15 1 0 -1.311191 1.243820 -1.163254 16 1 0 0.240627 2.484066 0.408856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368595 0.000000 3 C 2.731369 2.151762 0.000000 4 C 3.066847 2.915211 1.367148 0.000000 5 C 2.428972 2.830238 2.915749 2.152037 0.000000 6 C 1.422794 2.428962 3.067024 2.731569 1.368582 7 H 1.089991 2.138531 3.448531 3.902509 3.388241 8 H 2.154364 1.085910 2.333441 2.876938 2.654336 9 H 3.372544 2.376308 1.083140 2.142462 3.567128 10 H 3.863762 3.566154 2.142442 1.083128 2.376501 11 H 2.755077 2.654336 2.877446 2.333253 1.085893 12 H 2.158764 3.388244 3.902683 3.448968 2.138515 13 H 3.414209 3.902552 3.676665 2.593324 1.081712 14 H 3.327457 3.567739 2.140266 1.083686 2.382742 15 H 2.743411 2.382912 1.083688 2.140273 3.567992 16 H 2.142176 1.081714 2.592752 3.676008 3.902553 6 7 8 9 10 6 C 0.000000 7 H 2.158767 0.000000 8 H 2.755041 3.098427 0.000000 9 H 3.864194 4.123664 2.249371 0.000000 10 H 3.372625 4.806660 3.199253 2.499307 0.000000 11 H 2.154363 3.828660 2.072730 3.200367 2.248805 12 H 1.089996 2.440397 3.828628 4.807033 4.124116 13 H 2.142138 4.278114 3.684969 4.358417 2.564589 14 H 2.743583 3.981810 3.734657 3.087899 1.818797 15 H 3.327406 3.126035 2.964166 1.818763 3.087930 16 H 3.414223 2.485838 1.811685 2.563756 4.357275 11 12 13 14 15 11 H 0.000000 12 H 3.098421 0.000000 13 H 1.811686 2.485773 0.000000 14 H 2.963613 3.126533 2.533281 0.000000 15 H 3.735026 3.981638 4.335470 2.491593 0.000000 16 H 3.684952 4.278154 4.967715 4.335221 2.533353 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3833632 3.8275326 2.4374122 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9257672435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000875 0.000001 -0.002919 Rot= 0.999999 -0.000001 0.001452 0.000000 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) = 0.111878543882 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.86D-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=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.49D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147421 0.002563762 0.000621536 2 6 0.010073829 0.003826908 0.003825205 3 6 -0.010438669 -0.002420426 -0.004155607 4 6 -0.010457322 0.002383469 -0.004168801 5 6 0.010091713 -0.003790763 0.003825343 6 6 -0.000139613 -0.002562434 0.000615941 7 1 -0.000232845 -0.000163351 -0.000293088 8 1 -0.000499321 -0.000064045 -0.000623803 9 1 0.000456731 0.000018826 0.000061248 10 1 0.000451109 -0.000021171 0.000058559 11 1 -0.000497372 0.000062629 -0.000616706 12 1 -0.000234700 0.000163434 -0.000294109 13 1 0.000417051 -0.000209788 0.000280032 14 1 0.000365399 -0.000023094 0.000292861 15 1 0.000364498 0.000022170 0.000290341 16 1 0.000426932 0.000213875 0.000281049 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457322 RMS 0.003363809 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 = 0.000023921 at pt 19 Maximum DWI gradient std dev = 0.034359560 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 1.230288 0.717864 -0.277132 2 6 0 0.385237 1.421623 0.524379 3 6 0 -1.517538 0.676441 -0.263234 4 6 0 -1.515623 -0.680648 -0.262978 5 6 0 0.389683 -1.420764 0.524104 6 6 0 1.232525 -0.714213 -0.277259 7 1 0 1.808824 1.220414 -1.052493 8 1 0 0.012379 1.034122 1.467412 9 1 0 -1.995654 1.249092 0.521749 10 1 0 -1.991912 -1.254343 0.522341 11 1 0 0.015560 -1.034635 1.467191 12 1 0 1.812658 -1.214809 -1.052694 13 1 0 0.257771 -2.488372 0.414022 14 1 0 -1.301021 -1.249854 -1.159594 15 1 0 -1.304475 1.245899 -1.160062 16 1 0 0.250078 2.488858 0.414577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360811 0.000000 3 C 2.748174 2.190020 0.000000 4 C 3.081568 2.941555 1.357090 0.000000 5 C 2.433583 2.842390 2.942051 2.190311 0.000000 6 C 1.432079 2.433581 3.081714 2.748390 1.360801 7 H 1.090158 2.133919 3.461722 3.910155 3.387542 8 H 2.150990 1.085584 2.337460 2.875670 2.656812 9 H 3.365578 2.387136 1.082923 2.137784 3.580219 10 H 3.861519 3.579335 2.137776 1.082915 2.387403 11 H 2.754901 2.656833 2.876203 2.337374 1.085577 12 H 2.162378 3.387546 3.910279 3.462143 2.133909 13 H 3.421028 3.913629 3.691401 2.621282 1.081345 14 H 3.325384 3.579948 2.135639 1.083498 2.392180 15 H 2.735582 2.392352 1.083503 2.135632 3.580178 16 H 2.139086 1.081348 2.620830 3.690873 3.913646 6 7 8 9 10 6 C 0.000000 7 H 2.162381 0.000000 8 H 2.754870 3.100297 0.000000 9 H 3.861880 4.117415 2.229953 0.000000 10 H 3.365724 4.801054 3.185501 2.503438 0.000000 11 H 2.150995 3.827512 2.068760 3.186574 2.229565 12 H 1.090161 2.435226 3.827484 4.801345 4.117894 13 H 2.139078 4.279197 3.684808 4.365565 2.568197 14 H 2.735742 3.973013 3.720582 3.090980 1.818311 15 H 3.325319 3.115261 2.946621 1.818303 3.090997 16 H 3.421037 2.488158 1.811414 2.567454 4.364595 11 12 13 14 15 11 H 0.000000 12 H 3.100298 0.000000 13 H 1.811403 2.488150 0.000000 14 H 2.946134 3.115711 2.537720 0.000000 15 H 3.720993 3.972799 4.343171 2.495756 0.000000 16 H 3.684834 4.279215 4.977235 4.343028 2.537926 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606180 3.7813613 2.4150191 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7314678511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000351 0.000000 -0.000117 Rot= 1.000000 0.000000 -0.000045 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109544819976 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040357 0.003472864 0.000855960 2 6 0.015315433 0.005911090 0.005791764 3 6 -0.016015249 -0.003407532 -0.006362037 4 6 -0.016028159 0.003353937 -0.006364722 5 6 0.015326865 -0.005860908 0.005789183 6 6 -0.000032766 -0.003472821 0.000851051 7 1 -0.000276076 -0.000219170 -0.000429996 8 1 -0.000633258 -0.000051261 -0.000722390 9 1 0.000435086 0.000088322 0.000080528 10 1 0.000432455 -0.000087914 0.000078964 11 1 -0.000632293 0.000050377 -0.000721133 12 1 -0.000278164 0.000218542 -0.000431010 13 1 0.000833400 -0.000401194 0.000505763 14 1 0.000380043 -0.000084174 0.000286042 15 1 0.000379086 0.000085356 0.000286049 16 1 0.000833955 0.000404486 0.000505985 ------------------------------------------------------------------- Cartesian Forces: Max 0.016028159 RMS 0.005111684 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 = 0.000017213 at pt 45 Maximum DWI gradient std dev = 0.020782303 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52231 # 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 1.230265 0.721647 -0.276164 2 6 0 0.402194 1.428135 0.530616 3 6 0 -1.535254 0.672583 -0.270254 4 6 0 -1.533351 -0.676847 -0.269998 5 6 0 0.406651 -1.427220 0.530337 6 6 0 1.232510 -0.717995 -0.276295 7 1 0 1.805818 1.217837 -1.058085 8 1 0 0.004533 1.033475 1.460148 9 1 0 -1.991818 1.250901 0.523114 10 1 0 -1.988099 -1.256146 0.523687 11 1 0 0.007723 -1.034003 1.459932 12 1 0 1.809630 -1.212239 -1.058297 13 1 0 0.270059 -2.493980 0.421106 14 1 0 -1.297001 -1.251636 -1.157336 15 1 0 -1.300469 1.247691 -1.157804 16 1 0 0.262363 2.494506 0.421662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354888 0.000000 3 C 2.765961 2.228442 0.000000 4 C 3.097321 2.969556 1.349432 0.000000 5 C 2.438527 2.855358 2.970036 2.228722 0.000000 6 C 1.439644 2.438525 3.097461 2.766174 1.354880 7 H 1.090352 2.130342 3.475737 3.919306 3.387784 8 H 2.148123 1.085320 2.344243 2.878141 2.661065 9 H 3.361662 2.400574 1.082744 2.134346 3.595141 10 H 3.861256 3.594289 2.134340 1.082737 2.400862 11 H 2.755167 2.661082 2.878673 2.344169 1.085316 12 H 2.165020 3.387787 3.919416 3.476145 2.130335 13 H 3.427599 3.925867 3.710021 2.651770 1.081002 14 H 3.325264 3.594108 2.132205 1.083333 2.404475 15 H 2.731049 2.404659 1.083337 2.132201 3.594333 16 H 2.137013 1.081005 2.651335 3.709510 3.925884 6 7 8 9 10 6 C 0.000000 7 H 2.165023 0.000000 8 H 2.755142 3.101631 0.000000 9 H 3.861592 4.113797 2.216015 0.000000 10 H 3.361830 4.797542 3.176461 2.507050 0.000000 11 H 2.148127 3.826793 2.067480 3.177511 2.215673 12 H 1.090354 2.430079 3.826771 4.797804 4.114286 13 H 2.137008 4.280671 3.686875 4.376143 2.577215 14 H 2.731196 3.966817 3.710383 3.093440 1.817547 15 H 3.325202 3.108031 2.933018 1.817542 3.093453 16 H 3.427608 2.490339 1.810951 2.576466 4.375201 11 12 13 14 15 11 H 0.000000 12 H 3.101631 0.000000 13 H 1.810942 2.490336 0.000000 14 H 2.932535 3.108459 2.547661 0.000000 15 H 3.710800 3.966595 4.354264 2.499329 0.000000 16 H 3.686899 4.280686 4.988492 4.354128 2.547882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352525 3.7317240 2.3908330 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4978633681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000377 0.000001 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106581527844 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.75D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416709 0.003233080 0.000646761 2 6 0.017280391 0.007029814 0.006929786 3 6 -0.018577821 -0.002874933 -0.007355219 4 6 -0.018586112 0.002815124 -0.007354978 5 6 0.017293174 -0.006974334 0.006925160 6 6 0.000423078 -0.003231796 0.000642280 7 1 -0.000228990 -0.000234706 -0.000447887 8 1 -0.000505001 0.000055776 -0.000664086 9 1 0.000205333 0.000099121 -0.000001733 10 1 0.000203340 -0.000099007 -0.000003025 11 1 -0.000504304 -0.000056601 -0.000663807 12 1 -0.000230821 0.000234126 -0.000448702 13 1 0.001226866 -0.000537085 0.000697898 14 1 0.000179597 -0.000094252 0.000199923 15 1 0.000178535 0.000094705 0.000199858 16 1 0.001226025 0.000540968 0.000697772 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586112 RMS 0.005837368 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 = 0.000010753 at pt 45 Maximum DWI gradient std dev = 0.011159971 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 = 0.26118 NET REACTION COORDINATE UP TO THIS POINT = 0.78349 # 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 1.230728 0.724643 -0.275546 2 6 0 0.418886 1.434903 0.537218 3 6 0 -1.553245 0.669818 -0.277358 4 6 0 -1.551349 -0.674140 -0.277102 5 6 0 0.423355 -1.433935 0.536934 6 6 0 1.232979 -0.720990 -0.275681 7 1 0 1.803720 1.215345 -1.063089 8 1 0 -0.000605 1.034352 1.454230 9 1 0 -1.991149 1.252430 0.523083 10 1 0 -1.987449 -1.257677 0.523642 11 1 0 0.002591 -1.034890 1.454015 12 1 0 1.807513 -1.209753 -1.063309 13 1 0 0.285570 -2.500407 0.429596 14 1 0 -1.296030 -1.253135 -1.156186 15 1 0 -1.299511 1.249191 -1.156654 16 1 0 0.277860 2.500981 0.430149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350608 0.000000 3 C 2.784514 2.266758 0.000000 4 C 3.113928 2.998834 1.343959 0.000000 5 C 2.443652 2.868842 2.999300 2.267025 0.000000 6 C 1.445634 2.443650 3.114064 2.784723 1.350602 7 H 1.090565 2.127664 3.490585 3.929938 3.388830 8 H 2.145746 1.085046 2.354140 2.884660 2.667137 9 H 3.361080 2.416975 1.082544 2.131993 3.612006 10 H 3.863283 3.611180 2.131988 1.082539 2.417276 11 H 2.756021 2.667151 2.885188 2.354068 1.085042 12 H 2.166826 3.388831 3.930038 3.490982 2.127658 13 H 3.433875 3.939039 3.732473 2.684948 1.080680 14 H 3.327407 3.610277 2.129846 1.083148 2.419841 15 H 2.730130 2.420037 1.083151 2.129845 3.610496 16 H 2.135730 1.080683 2.684525 3.731971 3.939054 6 7 8 9 10 6 C 0.000000 7 H 2.166829 0.000000 8 H 2.756002 3.102457 0.000000 9 H 3.863601 4.113192 2.208361 0.000000 10 H 3.361266 4.796511 3.172844 2.510110 0.000000 11 H 2.145748 3.826673 2.069244 3.173873 2.208051 12 H 1.090567 2.425101 3.826657 4.796751 4.113690 13 H 2.135726 4.282488 3.691381 4.390442 2.592266 14 H 2.730266 3.963648 3.704726 3.095317 1.816563 15 H 3.327346 3.104825 2.924043 1.816560 3.095326 16 H 3.433882 2.492161 1.810328 2.591509 4.389519 11 12 13 14 15 11 H 0.000000 12 H 3.102457 0.000000 13 H 1.810319 2.492161 0.000000 14 H 2.923558 3.105235 2.563562 0.000000 15 H 3.705144 3.963422 4.369000 2.502328 0.000000 16 H 3.691403 4.282500 5.001395 4.368864 2.563790 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079011 3.6792152 2.3651776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2275820242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103399030787 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-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 0.000805277 0.002655968 0.000424346 2 6 0.017511668 0.007314230 0.007300223 3 6 -0.019257300 -0.002119251 -0.007594950 4 6 -0.019261813 0.002058412 -0.007593469 5 6 0.017524817 -0.007258789 0.007294534 6 6 0.000809738 -0.002653617 0.000420410 7 1 -0.000154442 -0.000227889 -0.000407673 8 1 -0.000294091 0.000180801 -0.000528459 9 1 -0.000077424 0.000093203 -0.000105135 10 1 -0.000079012 -0.000093760 -0.000106044 11 1 -0.000293419 -0.000181108 -0.000528452 12 1 -0.000156043 0.000227485 -0.000408288 13 1 0.001539397 -0.000613364 0.000828320 14 1 -0.000077117 -0.000087484 0.000088348 15 1 -0.000078081 0.000087139 0.000088160 16 1 0.001537846 0.000618025 0.000828130 ------------------------------------------------------------------- Cartesian Forces: Max 0.019261813 RMS 0.005979828 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007658669 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04470 # 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 1.231543 0.727004 -0.275147 2 6 0 0.435303 1.441708 0.543984 3 6 0 -1.571353 0.667843 -0.284478 4 6 0 -1.569461 -0.672222 -0.284220 5 6 0 0.439785 -1.440688 0.543695 6 6 0 1.233798 -0.723349 -0.275286 7 1 0 1.802448 1.212951 -1.067465 8 1 0 -0.003227 1.036667 1.449714 9 1 0 -1.993478 1.253721 0.521763 10 1 0 -1.989792 -1.258976 0.522312 11 1 0 -0.000024 -1.037206 1.449497 12 1 0 1.806224 -1.207362 -1.067692 13 1 0 0.304085 -2.507428 0.439242 14 1 0 -1.297934 -1.254388 -1.156096 15 1 0 -1.301426 1.250437 -1.156567 16 1 0 0.296356 2.508057 0.439793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347507 0.000000 3 C 2.803536 2.304753 0.000000 4 C 3.131060 3.028812 1.340066 0.000000 5 C 2.448729 2.882399 3.029266 2.305006 0.000000 6 C 1.450354 2.448728 3.131193 2.803739 1.347503 7 H 1.090800 2.125602 3.506101 3.941715 3.390352 8 H 2.143757 1.084764 2.366954 2.894808 2.674774 9 H 3.363518 2.436146 1.082343 2.130411 3.630576 10 H 3.867436 3.629773 2.130407 1.082338 2.436457 11 H 2.757461 2.674786 2.895331 2.366881 1.084761 12 H 2.167984 3.390353 3.941808 3.506487 2.125597 13 H 3.439779 3.952703 3.758110 2.720580 1.080397 14 H 3.331702 3.628128 2.128250 1.082964 2.437962 15 H 2.732547 2.438173 1.082966 2.128250 3.628341 16 H 2.134916 1.080400 2.720165 3.757612 3.952715 6 7 8 9 10 6 C 0.000000 7 H 2.167986 0.000000 8 H 2.757446 3.102858 0.000000 9 H 3.867738 4.115381 2.206650 0.000000 10 H 3.363717 4.797802 3.174349 2.512700 0.000000 11 H 2.143758 3.827167 2.073875 3.175358 2.206362 12 H 1.090801 2.420316 3.827154 4.798023 4.115886 13 H 2.134914 4.284446 3.698121 4.408157 2.612931 14 H 2.732671 3.963330 3.703436 3.096708 1.815418 15 H 3.331643 3.105379 2.919540 1.815416 3.096714 16 H 3.439785 2.493480 1.809608 2.612167 4.407247 11 12 13 14 15 11 H 0.000000 12 H 3.102857 0.000000 13 H 1.809599 2.493480 0.000000 14 H 2.919050 3.105773 2.584894 0.000000 15 H 3.703853 3.963100 4.387006 2.504827 0.000000 16 H 3.698140 4.284455 5.015491 4.386869 2.585127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797503 3.6249208 2.3386468 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9306317033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100218848883 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.40D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062344 0.002059565 0.000277476 2 6 0.016860236 0.007068747 0.007170672 3 6 -0.018868958 -0.001477174 -0.007405356 4 6 -0.018871078 0.001418247 -0.007403444 5 6 0.016872988 -0.007015847 0.007164815 6 6 0.001065063 -0.002056486 0.000274079 7 1 -0.000081872 -0.000211582 -0.000345488 8 1 -0.000088148 0.000289166 -0.000377868 9 1 -0.000330850 0.000081288 -0.000196574 10 1 -0.000332117 -0.000082485 -0.000197200 11 1 -0.000087370 -0.000288972 -0.000378011 12 1 -0.000083252 0.000211363 -0.000345954 13 1 0.001751745 -0.000636381 0.000895962 14 1 -0.000308924 -0.000074851 -0.000014333 15 1 -0.000309762 0.000073779 -0.000014593 16 1 0.001749954 0.000641624 0.000895818 ------------------------------------------------------------------- Cartesian Forces: Max 0.018871078 RMS 0.005805294 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= -0.0001503409 Current lowest Hessian eigenvalue = 0.0000209895 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005492499 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30593 # 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 1.232616 0.728865 -0.274868 2 6 0 0.451457 1.448395 0.550777 3 6 0 -1.589486 0.666417 -0.291568 4 6 0 -1.587595 -0.670852 -0.291308 5 6 0 0.455951 -1.447325 0.550482 6 6 0 1.234873 -0.725207 -0.275011 7 1 0 1.801891 1.210650 -1.071236 8 1 0 -0.003661 1.040250 1.446527 9 1 0 -1.998480 1.254814 0.519329 10 1 0 -1.994807 -1.260086 0.519872 11 1 0 -0.000448 -1.040786 1.446308 12 1 0 1.805653 -1.205062 -1.071468 13 1 0 0.325240 -2.514808 0.449759 14 1 0 -1.302371 -1.255435 -1.156955 15 1 0 -1.305873 1.251469 -1.157429 16 1 0 0.317489 2.515501 0.450309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345222 0.000000 3 C 2.822842 2.342324 0.000000 4 C 3.148503 3.059093 1.337270 0.000000 5 C 2.453613 2.895723 3.059536 2.342563 0.000000 6 C 1.454074 2.453612 3.148634 2.823039 1.345218 7 H 1.091051 2.123941 3.522146 3.954359 3.392102 8 H 2.142089 1.084474 2.382344 2.908056 2.683685 9 H 3.368583 2.457774 1.082147 2.129354 3.650582 10 H 3.873474 3.649798 2.129350 1.082142 2.458090 11 H 2.759450 2.683695 2.908573 2.382268 1.084471 12 H 2.168644 3.392103 3.954446 3.522522 2.123937 13 H 3.445263 3.966499 3.786282 2.758313 1.080163 14 H 3.337917 3.647323 2.127169 1.082790 2.458426 15 H 2.737874 2.458650 1.082791 2.127170 3.647530 16 H 2.134339 1.080165 2.757906 3.785787 3.966509 6 7 8 9 10 6 C 0.000000 7 H 2.168646 0.000000 8 H 2.759438 3.102932 0.000000 9 H 3.873761 4.120033 2.210211 0.000000 10 H 3.368793 4.801154 3.180392 2.514902 0.000000 11 H 2.142090 3.828240 2.081039 3.181383 2.209941 12 H 1.091052 2.415715 3.828230 4.801359 4.120544 13 H 2.134338 4.286370 3.706772 4.428833 2.638534 14 H 2.737988 3.965523 3.706068 3.097717 1.814177 15 H 3.337859 3.109227 2.919068 1.814176 3.097721 16 H 3.445267 2.494230 1.808854 2.637765 4.427934 11 12 13 14 15 11 H 0.000000 12 H 3.102932 0.000000 13 H 1.808846 2.494231 0.000000 14 H 2.918572 3.109608 2.610875 0.000000 15 H 3.706483 3.965291 4.407769 2.506907 0.000000 16 H 3.706788 4.286376 5.030315 4.407630 2.611112 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516675 3.5696655 2.3116781 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6155854144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.971584928898E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-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 0.001209069 0.001552076 0.000206593 2 6 0.015784181 0.006529617 0.006754236 3 6 -0.017908972 -0.001013056 -0.006985280 4 6 -0.017909799 0.000957585 -0.006983358 5 6 0.015796067 -0.006480449 0.006748701 6 6 0.001210460 -0.001548570 0.000203693 7 1 -0.000022720 -0.000192180 -0.000281204 8 1 0.000077355 0.000367179 -0.000242506 9 1 -0.000524263 0.000068467 -0.000262752 10 1 -0.000525279 -0.000070158 -0.000263175 11 1 0.000078253 -0.000366589 -0.000242727 12 1 -0.000023906 0.000192117 -0.000281559 13 1 0.001864801 -0.000618272 0.000909659 14 1 -0.000483780 -0.000061433 -0.000094810 15 1 -0.000484493 0.000059819 -0.000095106 16 1 0.001863026 0.000623846 0.000909597 ------------------------------------------------------------------- Cartesian Forces: Max 0.017909799 RMS 0.005466694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001976 at pt 34 Maximum DWI gradient std dev = 0.004118908 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56719 # 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 1.233892 0.730336 -0.274638 2 6 0 0.467374 1.454869 0.557513 3 6 0 -1.607599 0.665366 -0.298602 4 6 0 -1.605710 -0.669857 -0.298340 5 6 0 0.471879 -1.453749 0.557212 6 6 0 1.236151 -0.726674 -0.274783 7 1 0 1.801930 1.208430 -1.074468 8 1 0 -0.002272 1.044894 1.444526 9 1 0 -2.005778 1.255745 0.515982 10 1 0 -2.002116 -1.261039 0.516520 11 1 0 0.000952 -1.045423 1.444304 12 1 0 1.805678 -1.202842 -1.074704 13 1 0 0.348591 -2.522332 0.460861 14 1 0 -1.308936 -1.256312 -1.158625 15 1 0 -1.312446 1.252324 -1.159102 16 1 0 0.340819 2.523094 0.461411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 C 2.842335 2.379445 0.000000 4 C 3.166140 3.089437 1.335224 0.000000 5 C 2.458225 2.908622 3.089870 2.379671 0.000000 6 C 1.457012 2.458224 3.166268 2.842526 1.343490 7 H 1.091315 2.122531 3.538612 3.967662 3.393909 8 H 2.140695 1.084176 2.399919 2.923862 2.693578 9 H 3.375885 2.481503 1.081961 2.128642 3.671763 10 H 3.881142 3.670997 2.128639 1.081958 2.481823 11 H 2.761924 2.693586 2.924373 2.399838 1.084175 12 H 2.168922 3.393909 3.967744 3.538980 2.122528 13 H 3.450300 3.980148 3.816396 2.797739 1.079978 14 H 3.345770 3.667548 2.126426 1.082633 2.480802 15 H 2.745649 2.481038 1.082633 2.126427 3.667749 16 H 2.133853 1.079979 2.797339 3.815905 3.980155 6 7 8 9 10 6 C 0.000000 7 H 2.168924 0.000000 8 H 2.761914 3.102776 0.000000 9 H 3.881417 4.126792 2.218263 0.000000 10 H 3.376104 4.806276 3.190283 2.516787 0.000000 11 H 2.140695 3.829828 2.090319 3.191257 2.218008 12 H 1.091316 2.411275 3.829820 4.806468 4.127309 13 H 2.133852 4.288125 3.716961 4.451961 2.668292 14 H 2.745753 3.969826 3.712050 3.098439 1.812907 15 H 3.345713 3.115835 2.922065 1.812905 3.098443 16 H 3.450303 2.494416 1.808121 2.667521 4.451072 11 12 13 14 15 11 H 0.000000 12 H 3.102776 0.000000 13 H 1.808113 2.494417 0.000000 14 H 2.921561 3.116203 2.640631 0.000000 15 H 3.712462 3.969592 4.430728 2.508639 0.000000 16 H 3.716974 4.288130 5.045431 4.430588 2.640871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242309 3.5140234 2.2845670 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2891023081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.942800259492E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.19D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 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 0.001285143 0.001150963 0.000186891 2 6 0.014524221 0.005856864 0.006197731 3 6 -0.016668524 -0.000695369 -0.006452772 4 6 -0.016668770 0.000644071 -0.006451033 5 6 0.014535008 -0.005811915 0.006192748 6 6 0.001285612 -0.001147226 0.000184440 7 1 0.000020659 -0.000172529 -0.000224040 8 1 0.000196247 0.000413257 -0.000133258 9 1 -0.000654798 0.000056428 -0.000302618 10 1 -0.000655622 -0.000058449 -0.000302901 11 1 0.000197232 -0.000412396 -0.000133517 12 1 0.000019642 0.000172584 -0.000224314 13 1 0.001890908 -0.000571937 0.000882350 14 1 -0.000597825 -0.000049097 -0.000150886 15 1 -0.000598421 0.000047137 -0.000151191 16 1 0.001889288 0.000577614 0.000882368 ------------------------------------------------------------------- Cartesian Forces: Max 0.016668770 RMS 0.005051214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001075 at pt 34 Maximum DWI gradient std dev = 0.003252532 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 1.82847 # 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 1.235348 0.731502 -0.274410 2 6 0 0.483082 1.461076 0.564148 3 6 0 -1.625687 0.664572 -0.305568 4 6 0 -1.623799 -0.669119 -0.305305 5 6 0 0.487599 -1.459908 0.563842 6 6 0 1.237607 -0.727835 -0.274557 7 1 0 1.802451 1.206279 -1.077244 8 1 0 0.000615 1.050385 1.443548 9 1 0 -2.015022 1.256540 0.511905 10 1 0 -2.011370 -1.261862 0.512440 11 1 0 0.003852 -1.050902 1.443322 12 1 0 1.806186 -1.200690 -1.077483 13 1 0 0.373674 -2.529813 0.472296 14 1 0 -1.317237 -1.257048 -1.160963 15 1 0 -1.320756 1.253032 -1.161444 16 1 0 0.365881 2.530649 0.472847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342148 0.000000 3 C 2.861988 2.416140 0.000000 4 C 3.183931 3.119716 1.333692 0.000000 5 C 2.462534 2.920988 3.120140 2.416354 0.000000 6 C 1.459339 2.462533 3.184056 2.862173 1.342146 7 H 1.091587 2.121279 3.555427 3.981481 3.395667 8 H 2.139540 1.083875 2.419321 2.941751 2.704183 9 H 3.385094 2.507008 1.081790 2.128156 3.693901 10 H 3.890220 3.693150 2.128154 1.081787 2.507331 11 H 2.764805 2.704190 2.942255 2.419236 1.083874 12 H 2.168904 3.395667 3.981559 3.555787 2.121277 13 H 3.454884 3.993445 3.847937 2.838441 1.079841 14 H 3.354996 3.688544 2.125903 1.082493 2.504703 15 H 2.755448 2.504951 1.082493 2.125905 3.688740 16 H 2.133377 1.079842 2.838049 3.847449 3.993450 6 7 8 9 10 6 C 0.000000 7 H 2.168906 0.000000 8 H 2.764797 3.102468 0.000000 9 H 3.890484 4.135338 2.230078 0.000000 10 H 3.385321 4.812904 3.203362 2.518405 0.000000 11 H 2.139540 3.831850 2.101289 3.204322 2.229835 12 H 1.091588 2.406971 3.831843 4.813083 4.135859 13 H 2.133376 4.289622 3.728313 4.477042 2.701434 14 H 2.755542 3.975857 3.720814 3.098954 1.811662 15 H 3.354940 3.124691 2.927980 1.811661 3.098956 16 H 3.454886 2.494087 1.807446 2.700663 4.476163 11 12 13 14 15 11 H 0.000000 12 H 3.102468 0.000000 13 H 1.807440 2.494088 0.000000 14 H 2.927469 3.125047 2.673322 0.000000 15 H 3.721223 3.975622 4.455347 2.510082 0.000000 16 H 3.728324 4.289626 5.060468 4.455207 2.673566 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1977925 3.4583564 2.2574932 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9559319646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000445 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916146588011E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.68D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-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 0.001322159 0.000845083 0.000195796 2 6 0.013208342 0.005146370 0.005589967 3 6 -0.015314601 -0.000480670 -0.005876325 4 6 -0.015314673 0.000433787 -0.005874837 5 6 0.013217938 -0.005105722 0.005585621 6 6 0.001322038 -0.000841220 0.000193743 7 1 0.000049773 -0.000153690 -0.000177000 8 1 0.000274919 0.000431275 -0.000050593 9 1 -0.000731406 0.000045562 -0.000320489 10 1 -0.000732087 -0.000047769 -0.000320677 11 1 0.000275950 -0.000430246 -0.000050859 12 1 0.000048901 0.000153828 -0.000177216 13 1 0.001846963 -0.000508730 0.000826896 14 1 -0.000659649 -0.000038411 -0.000185357 15 1 -0.000660138 0.000036274 -0.000185653 16 1 0.001845570 0.000514278 0.000826982 ------------------------------------------------------------------- Cartesian Forces: Max 0.015314673 RMS 0.004608152 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 = 0.002727278 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 = 2.08977 # 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 1.236985 0.732428 -0.274152 2 6 0 0.498614 1.466988 0.570662 3 6 0 -1.643766 0.663959 -0.312464 4 6 0 -1.641877 -0.668561 -0.312199 5 6 0 0.503142 -1.465772 0.570351 6 6 0 1.239243 -0.728756 -0.274301 7 1 0 1.803356 1.204187 -1.079652 8 1 0 0.004745 1.056519 1.443441 9 1 0 -2.025917 1.257216 0.507256 10 1 0 -2.022274 -1.262571 0.507788 11 1 0 0.007997 -1.057021 1.443212 12 1 0 1.807080 -1.198595 -1.079894 13 1 0 0.400037 -2.537098 0.483851 14 1 0 -1.326943 -1.257666 -1.163844 15 1 0 -1.330468 1.253618 -1.164328 16 1 0 0.392225 2.538013 0.484403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341075 0.000000 3 C 2.881818 2.452459 0.000000 4 C 3.201884 3.149875 1.332521 0.000000 5 C 2.466535 2.932764 3.150290 2.452661 0.000000 6 C 1.461186 2.466534 3.202007 2.881998 1.341073 7 H 1.091863 2.120131 3.572545 3.995723 3.397315 8 H 2.138592 1.083575 2.440265 2.961340 2.715260 9 H 3.395957 2.534025 1.081635 2.127818 3.716824 10 H 3.900540 3.716089 2.127815 1.081632 2.534350 11 H 2.768009 2.715266 2.961839 2.440175 1.083574 12 H 2.168658 3.397316 3.995797 3.572898 2.120129 13 H 3.459024 4.006240 3.880466 2.880025 1.079746 14 H 3.365374 3.710108 2.125527 1.082371 2.529812 15 H 2.766924 2.530071 1.082371 2.125529 3.710300 16 H 2.132877 1.079748 2.879641 3.879982 4.006244 6 7 8 9 10 6 C 0.000000 7 H 2.168659 0.000000 8 H 2.768001 3.102065 0.000000 9 H 3.900793 4.145410 2.245064 0.000000 10 H 3.396191 4.820820 3.219073 2.519789 0.000000 11 H 2.138592 3.834217 2.113542 3.220018 2.244832 12 H 1.091864 2.402785 3.834210 4.820987 4.145935 13 H 2.132877 4.290811 3.740475 4.503623 2.737259 14 H 2.767009 3.983287 3.731860 3.099317 1.810486 15 H 3.365319 3.135358 2.936342 1.810485 3.099318 16 H 3.459025 2.493322 1.806854 2.736489 4.502753 11 12 13 14 15 11 H 0.000000 12 H 3.102065 0.000000 13 H 1.806848 2.493323 0.000000 14 H 2.935824 3.135703 2.708192 0.000000 15 H 3.732266 3.983050 4.481147 2.511286 0.000000 16 H 3.740483 4.290814 5.075118 4.481008 2.708442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725560 3.4028725 2.2305563 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6193039165 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891756034101E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.28D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.41D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001340287 0.000616673 0.000217983 2 6 0.011904840 0.004450463 0.004980477 3 6 -0.013941571 -0.000334821 -0.005295055 4 6 -0.013941673 0.000292330 -0.005293814 5 6 0.011913240 -0.004414016 0.004976756 6 6 0.001339824 -0.000612740 0.000216274 7 1 0.000067393 -0.000135933 -0.000140014 8 1 0.000323202 0.000426827 0.000009509 9 1 -0.000766196 0.000035941 -0.000321966 10 1 -0.000766771 -0.000038221 -0.000322093 11 1 0.000324233 -0.000425705 0.000009257 12 1 0.000066642 0.000136124 -0.000140187 13 1 0.001750386 -0.000437638 0.000754148 14 1 -0.000681345 -0.000029472 -0.000202642 15 1 -0.000681733 0.000027285 -0.000202918 16 1 0.001749243 0.000442904 0.000754283 ------------------------------------------------------------------- Cartesian Forces: Max 0.013941673 RMS 0.004164979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442598 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35107 # 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 1.238818 0.733165 -0.273843 2 6 0 0.513994 1.472587 0.577049 3 6 0 -1.661862 0.663474 -0.319291 4 6 0 -1.659974 -0.668131 -0.319024 5 6 0 0.518533 -1.471325 0.576733 6 6 0 1.241076 -0.729488 -0.273995 7 1 0 1.804565 1.202150 -1.081775 8 1 0 0.009950 1.063104 1.444088 9 1 0 -2.038237 1.257784 0.502154 10 1 0 -2.034602 -1.263175 0.502684 11 1 0 0.013218 -1.063589 1.443855 12 1 0 1.808278 -1.196555 -1.082019 13 1 0 0.427248 -2.544065 0.495350 14 1 0 -1.337785 -1.258184 -1.167158 15 1 0 -1.341316 1.254102 -1.167647 16 1 0 0.419417 2.545062 0.495905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340199 0.000000 3 C 2.901873 2.488461 0.000000 4 C 3.220042 3.179900 1.331607 0.000000 5 C 2.470236 2.943916 3.180306 2.488653 0.000000 6 C 1.462654 2.470235 3.220162 2.902048 1.340198 7 H 1.092141 2.119058 3.589940 4.010333 3.398823 8 H 2.137818 1.083279 2.462552 2.982346 2.726589 9 H 3.408297 2.562349 1.081496 2.127573 3.740410 10 H 3.911987 3.739688 2.127570 1.081493 2.562675 11 H 2.771445 2.726595 2.982838 2.462458 1.083278 12 H 2.168237 3.398823 4.010403 3.590287 2.119057 13 H 3.462736 4.018420 3.913608 2.922127 1.079689 14 H 3.376739 3.732085 2.125248 1.082266 2.555876 15 H 2.779812 2.556145 1.082266 2.125249 3.732272 16 H 2.132347 1.079690 2.921752 3.913130 4.018422 6 7 8 9 10 6 C 0.000000 7 H 2.168238 0.000000 8 H 2.771438 3.101607 0.000000 9 H 3.912230 4.156808 2.262787 0.000000 10 H 3.408536 4.829860 3.236975 2.520962 0.000000 11 H 2.137818 3.836835 2.126695 3.237906 2.262566 12 H 1.092141 2.398708 3.836830 4.830016 4.157336 13 H 2.132346 4.291673 3.753120 4.531304 2.775146 14 H 2.779889 3.991854 3.744780 3.099570 1.809406 15 H 3.376684 3.147482 2.946788 1.809405 3.099570 16 H 3.462737 2.492213 1.806353 2.774380 4.530444 11 12 13 14 15 11 H 0.000000 12 H 3.101606 0.000000 13 H 1.806348 2.492213 0.000000 14 H 2.946263 3.147818 2.744588 0.000000 15 H 3.745183 3.991615 4.507711 2.512289 0.000000 16 H 3.753127 4.291675 5.089133 4.507574 2.744843 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486383 3.3476765 2.2038052 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2813462527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869650434691E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.11D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001350869 0.000448557 0.000244053 2 6 0.010649866 0.003794902 0.004395279 3 6 -0.012602022 -0.000234580 -0.004730878 4 6 -0.012602240 0.000196316 -0.004729864 5 6 0.010657080 -0.003762466 0.004392159 6 6 0.001350242 -0.000444562 0.000242624 7 1 0.000076339 -0.000119232 -0.000111715 8 1 0.000350139 0.000405546 0.000052125 9 1 -0.000770419 0.000027602 -0.000312193 10 1 -0.000770910 -0.000029874 -0.000312278 11 1 0.000351142 -0.000404389 0.000051881 12 1 0.000075695 0.000119452 -0.000111859 13 1 0.001617070 -0.000365336 0.000672455 14 1 -0.000674365 -0.000022195 -0.000207075 15 1 -0.000674662 0.000020045 -0.000207327 16 1 0.001616176 0.000370213 0.000672614 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602240 RMS 0.003736717 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002327081 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.61238 # 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 1.240880 0.733752 -0.273470 2 6 0 0.529243 1.477861 0.583307 3 6 0 -1.680010 0.663085 -0.326052 4 6 0 -1.678123 -0.667797 -0.325784 5 6 0 0.533792 -1.476551 0.582987 6 6 0 1.243137 -0.730070 -0.273624 7 1 0 1.806011 1.200171 -1.083688 8 1 0 0.016129 1.069964 1.445402 9 1 0 -2.051814 1.258253 0.496690 10 1 0 -2.048188 -1.263684 0.497219 11 1 0 0.019414 -1.070428 1.445165 12 1 0 1.809713 -1.194571 -1.083935 13 1 0 0.454898 -2.550618 0.506649 14 1 0 -1.349559 -1.258620 -1.170815 15 1 0 -1.353095 1.254500 -1.171308 16 1 0 0.447052 2.551697 0.507207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339474 0.000000 3 C 2.922218 2.524202 0.000000 4 C 3.238465 3.209791 1.330883 0.000000 5 C 2.473648 2.954415 3.210189 2.524385 0.000000 6 C 1.463824 2.473647 3.238583 2.922389 1.339473 7 H 1.092416 2.118046 3.607605 4.025284 3.400175 8 H 2.137188 1.082993 2.486059 3.004563 2.737969 9 H 3.422000 2.591831 1.081373 2.127387 3.764566 10 H 3.924497 3.763858 2.127385 1.081371 2.592159 11 H 2.775023 2.737973 3.005049 2.485962 1.082992 12 H 2.167684 3.400175 4.025350 3.607947 2.118045 13 H 3.466041 4.029893 3.947038 2.964412 1.079662 14 H 3.388975 3.754353 2.125035 1.082176 2.582697 15 H 2.793922 2.582975 1.082175 2.125036 3.754536 16 H 2.131794 1.079663 2.964046 3.946566 4.029895 6 7 8 9 10 6 C 0.000000 7 H 2.167685 0.000000 8 H 2.775016 3.101117 0.000000 9 H 3.924731 4.169387 2.282958 0.000000 10 H 3.422245 4.839906 3.256741 2.521939 0.000000 11 H 2.137189 3.839615 2.140394 3.257659 2.282746 12 H 1.092416 2.394745 3.839610 4.840053 4.169918 13 H 2.131793 4.292213 3.765951 4.559737 2.814556 14 H 2.793992 4.001358 3.759255 3.099740 1.808437 15 H 3.388919 3.160788 2.959054 1.808436 3.099740 16 H 3.466041 2.490852 1.805945 2.813794 4.558887 11 12 13 14 15 11 H 0.000000 12 H 3.101117 0.000000 13 H 1.805940 2.490852 0.000000 14 H 2.958522 3.161115 2.781943 0.000000 15 H 3.759655 4.001117 4.534678 2.513123 0.000000 16 H 3.765956 4.292214 5.102321 4.534543 2.782204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261118 3.2928080 2.1772590 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9434414375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.849781745601E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-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=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359239 0.000326055 0.000268419 2 6 0.009462069 0.003190681 0.003847324 3 6 -0.011324659 -0.000164819 -0.004195689 4 6 -0.011325014 0.000130547 -0.004194860 5 6 0.009468181 -0.003161961 0.003844690 6 6 0.001358535 -0.000322039 0.000267248 7 1 0.000079164 -0.000103463 -0.000090443 8 1 0.000362579 0.000372373 0.000081797 9 1 -0.000753130 0.000020562 -0.000295227 10 1 -0.000753555 -0.000022769 -0.000295283 11 1 0.000363509 -0.000371205 0.000081595 12 1 0.000078610 0.000103694 -0.000090562 13 1 0.001460673 -0.000296466 0.000587882 14 1 -0.000647993 -0.000016423 -0.000202366 15 1 -0.000648211 0.000014366 -0.000202585 16 1 0.001460002 0.000300866 0.000588059 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325014 RMS 0.003331373 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 = 0.002320920 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87369 # 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 1.243212 0.734222 -0.273020 2 6 0 0.544375 1.482791 0.589437 3 6 0 -1.698247 0.662767 -0.332751 4 6 0 -1.696361 -0.667534 -0.332482 5 6 0 0.548933 -1.481436 0.589113 6 6 0 1.245467 -0.730532 -0.273176 7 1 0 1.807643 1.198257 -1.085456 8 1 0 0.023241 1.076926 1.447328 9 1 0 -2.066530 1.258630 0.490931 10 1 0 -2.062912 -1.264104 0.491458 11 1 0 0.026543 -1.077368 1.447087 12 1 0 1.811335 -1.192652 -1.085704 13 1 0 0.482607 -2.556681 0.517627 14 1 0 -1.362107 -1.258987 -1.174738 15 1 0 -1.365648 1.254827 -1.175235 16 1 0 0.474747 2.557843 0.518188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338866 0.000000 3 C 2.942933 2.559731 0.000000 4 C 3.257230 3.239557 1.330302 0.000000 5 C 2.476779 2.964230 3.239947 2.559906 0.000000 6 C 1.464756 2.476779 3.257344 2.943101 1.338865 7 H 1.092686 2.117091 3.625546 4.040568 3.401365 8 H 2.136673 1.082720 2.510723 3.027853 2.749200 9 H 3.437007 2.622361 1.081267 2.127238 3.789228 10 H 3.938044 3.788532 2.127236 1.081265 2.622690 11 H 2.778652 2.749204 3.028332 2.510623 1.082719 12 H 2.167040 3.401365 4.040629 3.625882 2.117089 13 H 3.468960 4.040582 3.980467 3.006571 1.079658 14 H 3.402009 3.776815 2.124869 1.082099 2.610120 15 H 2.809122 2.610406 1.082098 2.124871 3.776993 16 H 2.131231 1.079659 3.006213 3.980001 4.040583 6 7 8 9 10 6 C 0.000000 7 H 2.167041 0.000000 8 H 2.778647 3.100613 0.000000 9 H 3.938268 4.183044 2.305397 0.000000 10 H 3.437257 4.850884 3.278131 2.522736 0.000000 11 H 2.136674 3.842467 2.154296 3.279036 2.305194 12 H 1.092686 2.390912 3.842462 4.851020 4.183579 13 H 2.131231 4.292453 3.778685 4.588618 2.855015 14 H 2.809186 4.011650 3.775038 3.099849 1.807585 15 H 3.401953 3.175065 2.972960 1.807584 3.099848 16 H 3.468960 2.489330 1.805623 2.854258 4.587778 11 12 13 14 15 11 H 0.000000 12 H 3.100613 0.000000 13 H 1.805619 2.489329 0.000000 14 H 2.972424 3.175384 2.819766 0.000000 15 H 3.775434 4.011407 4.561735 2.513817 0.000000 16 H 3.778690 4.292454 5.114531 4.561604 2.820032 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050318 3.2382691 2.1509218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6064990926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.832056743142E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-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 0.001366953 0.000237398 0.000287784 2 6 0.008350812 0.002641260 0.003342441 3 6 -0.010124459 -0.000115765 -0.003695608 4 6 -0.010124934 0.000085208 -0.003694930 5 6 0.008355865 -0.002615998 0.003340247 6 6 0.001366248 -0.000233347 0.000286811 7 1 0.000077888 -0.000088533 -0.000074520 8 1 0.000365051 0.000331401 0.000101992 9 1 -0.000721145 0.000014799 -0.000274021 10 1 -0.000721513 -0.000016902 -0.000274056 11 1 0.000365889 -0.000330248 0.000101821 12 1 0.000077415 0.000088763 -0.000074622 13 1 0.001292503 -0.000233981 0.000504766 14 1 -0.000609228 -0.000011946 -0.000191429 15 1 -0.000609374 0.000010019 -0.000191618 16 1 0.001292028 0.000237872 0.000504944 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124934 RMS 0.002953036 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 = 0.002372684 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13501 # 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 1.245862 0.734598 -0.272488 2 6 0 0.559391 1.487356 0.595440 3 6 0 -1.716610 0.662503 -0.339389 4 6 0 -1.714725 -0.667326 -0.339119 5 6 0 0.563958 -1.485955 0.595112 6 6 0 1.248116 -0.730900 -0.272645 7 1 0 1.809425 1.196423 -1.087132 8 1 0 0.031278 1.083824 1.449832 9 1 0 -2.082299 1.258924 0.484925 10 1 0 -2.078689 -1.264443 0.485452 11 1 0 0.034598 -1.084241 1.449588 12 1 0 1.813107 -1.190813 -1.087383 13 1 0 0.510016 -2.562199 0.528182 14 1 0 -1.375312 -1.259298 -1.178859 15 1 0 -1.378856 1.255096 -1.179360 16 1 0 0.502144 2.563444 0.528748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338352 0.000000 3 C 2.964104 2.595085 0.000000 4 C 3.276417 3.269198 1.329830 0.000000 5 C 2.479633 2.973315 3.269580 2.595253 0.000000 6 C 1.465500 2.479632 3.276527 2.964269 1.338351 7 H 1.092946 2.116193 3.643777 4.056195 3.402394 8 H 2.136250 1.082464 2.536520 3.052114 2.760084 9 H 3.453296 2.653851 1.081175 2.127110 3.814339 10 H 3.952630 3.813655 2.127108 1.081174 2.654181 11 H 2.782244 2.760088 3.052586 2.536419 1.082463 12 H 2.166340 3.402394 4.056252 3.644110 2.116192 13 H 3.471514 4.050414 4.013633 3.048316 1.079671 14 H 3.415799 3.799384 2.124739 1.082033 2.638014 15 H 2.825328 2.638306 1.082033 2.124740 3.799557 16 H 2.130674 1.079671 3.047967 4.013174 4.050414 6 7 8 9 10 6 C 0.000000 7 H 2.166341 0.000000 8 H 2.782238 3.100109 0.000000 9 H 3.952845 4.197713 2.330003 0.000000 10 H 3.453551 4.862748 3.300962 2.523370 0.000000 11 H 2.136250 3.845308 2.168068 3.301855 2.329810 12 H 1.092947 2.387239 3.845303 4.862875 4.198250 13 H 2.130674 4.292429 3.791057 4.617678 2.896099 14 H 2.825386 4.022627 3.791930 3.099911 1.806847 15 H 3.415742 3.190154 2.988388 1.806846 3.099910 16 H 3.471514 2.487730 1.805377 2.895348 4.616849 11 12 13 14 15 11 H 0.000000 12 H 3.100109 0.000000 13 H 1.805373 2.487729 0.000000 14 H 2.987847 3.190466 2.857622 0.000000 15 H 3.792323 4.022382 4.588603 2.514396 0.000000 16 H 3.791062 4.292429 5.125649 4.588476 2.857895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854526 3.1840443 2.1247924 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2711618376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.816352817362E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373154 0.000173373 0.000300153 2 6 0.007320467 0.002146897 0.002882839 3 6 -0.009008424 -0.000081032 -0.003233439 4 6 -0.009008991 0.000053902 -0.003232881 5 6 0.007324528 -0.002124813 0.002881021 6 6 0.001372484 -0.000169293 0.000299339 7 1 0.000074171 -0.000074403 -0.000062464 8 1 0.000360284 0.000285989 0.000115019 9 1 -0.000679456 0.000010232 -0.000250636 10 1 -0.000679773 -0.000012206 -0.000250655 11 1 0.000361016 -0.000284866 0.000114876 12 1 0.000073770 0.000074624 -0.000062553 13 1 0.001121746 -0.000179564 0.000426183 14 1 -0.000563160 -0.000008537 -0.000176497 15 1 -0.000563247 0.000006760 -0.000176658 16 1 0.001121432 0.000182937 0.000426351 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008991 RMS 0.002603609 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 = 0.002441076 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 = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.39632 # 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 1.248886 0.734899 -0.271868 2 6 0 0.574288 1.491527 0.601313 3 6 0 -1.735131 0.662283 -0.345965 4 6 0 -1.733248 -0.667161 -0.345693 5 6 0 0.578862 -1.490081 0.600981 6 6 0 1.251139 -0.731192 -0.272027 7 1 0 1.811337 1.194691 -1.088761 8 1 0 0.040247 1.090491 1.452893 9 1 0 -2.099058 1.259142 0.478711 10 1 0 -2.095456 -1.264710 0.479237 11 1 0 0.043585 -1.090879 1.452646 12 1 0 1.815009 -1.189076 -1.089014 13 1 0 0.536792 -2.567130 0.538236 14 1 0 -1.389080 -1.259562 -1.183121 15 1 0 -1.392625 1.255317 -1.183625 16 1 0 0.528910 2.568456 0.538806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337914 0.000000 3 C 2.985820 2.630285 0.000000 4 C 3.296110 3.298708 1.329445 0.000000 5 C 2.482203 2.981611 3.299082 2.630446 0.000000 6 C 1.466093 2.482202 3.296217 2.985982 1.337913 7 H 1.093194 2.115360 3.662327 4.072188 3.403266 8 H 2.135897 1.082228 2.563439 3.077261 2.770417 9 H 3.470869 2.686227 1.081099 2.126994 3.839849 10 H 3.968277 3.839177 2.126992 1.081097 2.686558 11 H 2.785707 2.770421 3.077728 2.563337 1.082228 12 H 2.165617 3.403266 4.072240 3.662655 2.115359 13 H 3.473722 4.059320 4.046301 3.089384 1.079695 14 H 3.430324 3.821977 2.124634 1.081978 2.666262 15 H 2.842484 2.666560 1.081977 2.124635 3.822145 16 H 2.130138 1.079696 3.089045 4.045851 4.059321 6 7 8 9 10 6 C 0.000000 7 H 2.165618 0.000000 8 H 2.785702 3.099616 0.000000 9 H 3.968483 4.213349 2.356715 0.000000 10 H 3.471129 4.875480 3.325088 2.523855 0.000000 11 H 2.135897 3.848055 2.181372 3.325969 2.356531 12 H 1.093194 2.383769 3.848050 4.875598 4.213890 13 H 2.130138 4.292188 3.802808 4.646678 2.937432 14 H 2.842538 4.034220 3.809763 3.099940 1.806219 15 H 3.430265 3.205939 3.005249 1.806218 3.099939 16 H 3.473721 2.486125 1.805195 2.936687 4.645859 11 12 13 14 15 11 H 0.000000 12 H 3.099616 0.000000 13 H 1.805192 2.486124 0.000000 14 H 3.004704 3.206245 2.895131 0.000000 15 H 3.810152 4.033971 4.615036 2.514882 0.000000 16 H 3.802812 4.292189 5.135592 4.614915 2.895410 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674350 3.1301156 2.0988708 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9379499545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000289 0.000000 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) = 0.802528515256E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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=6.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001375489 0.000127076 0.000304473 2 6 0.006372892 0.001706879 0.002468709 3 6 -0.007978916 -0.000056361 -0.002810081 4 6 -0.007979540 0.000032373 -0.002809615 5 6 0.006376038 -0.001687696 0.002467210 6 6 0.001374868 -0.000122980 0.000303787 7 1 0.000069360 -0.000061120 -0.000053010 8 1 0.000349783 0.000238920 0.000122286 9 1 -0.000631729 0.000006730 -0.000226487 10 1 -0.000632001 -0.000008560 -0.000226495 11 1 0.000350397 -0.000237839 0.000122169 12 1 0.000069024 0.000061329 -0.000053088 13 1 0.000955722 -0.000133855 0.000354318 14 1 -0.000513441 -0.000005973 -0.000159257 15 1 -0.000513480 0.000004355 -0.000159390 16 1 0.000955535 0.000136723 0.000354472 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979540 RMS 0.002283753 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 = 0.002496427 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 = 3.65763 # 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 1.252341 0.735140 -0.271161 2 6 0 0.589049 1.495269 0.607054 3 6 0 -1.753840 0.662096 -0.352473 4 6 0 -1.751958 -0.667030 -0.352201 5 6 0 0.593631 -1.493779 0.606719 6 6 0 1.254592 -0.731423 -0.271322 7 1 0 1.813377 1.193087 -1.090368 8 1 0 0.050154 1.096756 1.456486 9 1 0 -2.116756 1.259294 0.472320 10 1 0 -2.113162 -1.264914 0.472846 11 1 0 0.053508 -1.097114 1.456236 12 1 0 1.817040 -1.187466 -1.090623 13 1 0 0.562636 -2.571447 0.547732 14 1 0 -1.403333 -1.259790 -1.187467 15 1 0 -1.406879 1.255499 -1.187975 16 1 0 0.554748 2.572850 0.548306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337541 0.000000 3 C 3.008167 2.665333 0.000000 4 C 3.316393 3.328066 1.329127 0.000000 5 C 2.484482 2.989052 3.328433 2.665488 0.000000 6 C 1.466564 2.484482 3.316495 3.008327 1.337540 7 H 1.093424 2.114600 3.681233 4.088587 3.403989 8 H 2.135600 1.082015 2.591458 3.103208 2.779990 9 H 3.489745 2.719416 1.081036 2.126884 3.865705 10 H 3.985018 3.865044 2.126882 1.081034 2.719747 11 H 2.788953 2.779994 3.103668 2.591355 1.082014 12 H 2.164905 3.403988 4.088634 3.681558 2.114599 13 H 3.475600 4.067235 4.078263 3.129542 1.079726 14 H 3.445572 3.844508 2.124550 1.081930 2.694757 15 H 2.860555 2.695060 1.081930 2.124551 3.844671 16 H 2.129635 1.079726 3.129211 4.077821 4.067235 6 7 8 9 10 6 C 0.000000 7 H 2.164906 0.000000 8 H 2.788948 3.099145 0.000000 9 H 3.985216 4.229932 2.385477 0.000000 10 H 3.490009 4.889081 3.350368 2.524211 0.000000 11 H 2.135600 3.850630 2.193873 3.351238 2.385303 12 H 1.093425 2.380556 3.850627 4.889190 4.230475 13 H 2.129634 4.291788 3.813685 4.675405 2.978680 14 H 2.860605 4.046388 3.828371 3.099943 1.805691 15 H 3.445510 3.222339 3.023461 1.805690 3.099942 16 H 3.475599 2.484581 1.805065 2.977942 4.674598 11 12 13 14 15 11 H 0.000000 12 H 3.099145 0.000000 13 H 1.805062 2.484580 0.000000 14 H 3.022914 3.222640 2.931961 0.000000 15 H 3.828755 4.046135 4.640818 2.515292 0.000000 16 H 3.813688 4.291788 5.144304 4.640702 2.932245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510477 3.0764750 2.0731623 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073593631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000237 0.000000 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) = 0.790431007570E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001370887 0.000093426 0.000300478 2 6 0.005508641 0.001320532 0.002099081 3 6 -0.007035607 -0.000038845 -0.002425354 4 6 -0.007036260 0.000017719 -0.002424962 5 6 0.005510958 -0.001303980 0.002097852 6 6 0.001370319 -0.000089335 0.000299893 7 1 0.000064524 -0.000048809 -0.000045125 8 1 0.000334363 0.000192546 0.000124602 9 1 -0.000580715 0.000004131 -0.000202556 10 1 -0.000580947 -0.000005808 -0.000202555 11 1 0.000334859 -0.000191521 0.000124507 12 1 0.000064243 0.000049005 -0.000045197 13 1 0.000800095 -0.000096718 0.000290626 14 1 -0.000462681 -0.000004057 -0.000140970 15 1 -0.000462683 0.000002599 -0.000141081 16 1 0.000800004 0.000099115 0.000290761 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036260 RMS 0.001993392 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 = 0.002520759 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91893 # 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 1.256284 0.735332 -0.270371 2 6 0 0.603652 1.498547 0.612657 3 6 0 -1.772756 0.661936 -0.358904 4 6 0 -1.770876 -0.666927 -0.358631 5 6 0 0.608239 -1.497013 0.612318 6 6 0 1.258533 -0.731604 -0.270533 7 1 0 1.815569 1.191642 -1.091964 8 1 0 0.060977 1.102458 1.460573 9 1 0 -2.135348 1.259389 0.465781 10 1 0 -2.131761 -1.265062 0.466307 11 1 0 0.064346 -1.102783 1.460320 12 1 0 1.819224 -1.186014 -1.092222 13 1 0 0.587296 -2.575133 0.556643 14 1 0 -1.418004 -1.259988 -1.191845 15 1 0 -1.421550 1.255651 -1.192356 16 1 0 0.579402 2.576610 0.557222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337222 0.000000 3 C 3.031222 2.700216 0.000000 4 C 3.337337 3.357240 1.328864 0.000000 5 C 2.486457 2.995563 3.357599 2.700366 0.000000 6 C 1.466938 2.486456 3.337435 3.031380 1.337221 7 H 1.093634 2.113922 3.700547 4.105442 3.404569 8 H 2.135347 1.081825 2.620522 3.129842 2.788598 9 H 3.509946 2.753342 1.080985 2.126778 3.891850 10 H 4.002889 3.891200 2.126777 1.080984 2.753675 11 H 2.791894 2.788602 3.130296 2.620418 1.081825 12 H 2.164235 3.404569 4.105483 3.700869 2.113921 13 H 3.477165 4.074098 4.109342 3.168589 1.079760 14 H 3.461536 3.866889 2.124483 1.081890 2.723389 15 H 2.879510 2.723695 1.081890 2.124484 3.867047 16 H 2.129174 1.079760 3.168267 4.108908 4.074098 6 7 8 9 10 6 C 0.000000 7 H 2.164235 0.000000 8 H 2.791890 3.098709 0.000000 9 H 4.003079 4.247459 2.416213 0.000000 10 H 3.510214 4.903573 3.376658 2.524454 0.000000 11 H 2.135347 3.852963 2.205243 3.377516 2.416047 12 H 1.093634 2.377659 3.852959 4.903673 4.248005 13 H 2.129173 4.291289 3.823451 4.703680 3.019556 14 H 2.879558 4.059121 3.847578 3.099930 1.805255 15 H 3.461471 3.239308 3.042925 1.805254 3.099929 16 H 3.477165 2.483155 1.804974 3.018825 4.702884 11 12 13 14 15 11 H 0.000000 12 H 3.098709 0.000000 13 H 1.804972 2.483154 0.000000 14 H 3.042376 3.239605 2.967835 0.000000 15 H 3.847958 4.058863 4.665765 2.515641 0.000000 16 H 3.823454 4.291289 5.151749 4.665656 2.968125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363626 3.0231332 2.0476785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2799162689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= 0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779901838851E-01 A.U. after 10 cycles NFock= 9 Conv=0.82D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356256 0.000068782 0.000288711 2 6 0.004727472 0.000987451 0.001772179 3 6 -0.006176660 -0.000026443 -0.002078473 4 6 -0.006177310 0.000007908 -0.002078136 5 6 0.004729063 -0.000973264 0.001771178 6 6 0.001355740 -0.000064725 0.000288209 7 1 0.000060432 -0.000037648 -0.000038047 8 1 0.000314584 0.000148876 0.000122483 9 1 -0.000528539 0.000002259 -0.000179529 10 1 -0.000528736 -0.000003782 -0.000179522 11 1 0.000314962 -0.000147914 0.000122408 12 1 0.000060204 0.000037833 -0.000038109 13 1 0.000658987 -0.000067463 0.000235878 14 1 -0.000412722 -0.000002623 -0.000122569 15 1 -0.000412697 0.000001322 -0.000122660 16 1 0.000658966 0.000069431 0.000235997 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177310 RMS 0.001731955 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 = 0.002508128 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 = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.18023 # 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 1.260764 0.735486 -0.269505 2 6 0 0.618066 1.501326 0.618111 3 6 0 -1.791892 0.661798 -0.365244 4 6 0 -1.790015 -0.666846 -0.364970 5 6 0 0.622657 -1.499749 0.617770 6 6 0 1.263011 -0.731744 -0.269668 7 1 0 1.817965 1.190384 -1.093539 8 1 0 0.072658 1.107445 1.465092 9 1 0 -2.154792 1.259435 0.459120 10 1 0 -2.151213 -1.265165 0.459647 11 1 0 0.076039 -1.107734 1.464836 12 1 0 1.821611 -1.184749 -1.093799 13 1 0 0.610576 -2.578183 0.564975 14 1 0 -1.433028 -1.260161 -1.196205 15 1 0 -1.436573 1.255777 -1.196719 16 1 0 0.602680 2.579730 0.565559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336949 0.000000 3 C 3.055045 2.734903 0.000000 4 C 3.359002 3.386188 1.328645 0.000000 5 C 2.488114 3.001078 3.386539 2.735048 0.000000 6 C 1.467233 2.488113 3.359096 3.055202 1.336948 7 H 1.093818 2.113336 3.720334 4.122819 3.405019 8 H 2.135128 1.081660 2.650525 3.157022 2.796053 9 H 3.531492 2.787926 1.080946 2.126675 3.918225 10 H 4.021921 3.917587 2.126674 1.080945 2.788259 11 H 2.794454 2.796056 3.157468 2.650421 1.081660 12 H 2.163634 3.405019 4.122855 3.720653 2.113335 13 H 3.478434 4.079861 4.139401 3.206376 1.079793 14 H 3.478203 3.889028 2.124431 1.081856 2.752044 15 H 2.899319 2.752352 1.081856 2.124431 3.889180 16 H 2.128764 1.079793 3.206062 4.138976 4.079861 6 7 8 9 10 6 C 0.000000 7 H 2.163635 0.000000 8 H 2.794450 3.098317 0.000000 9 H 4.022103 4.265949 2.448799 0.000000 10 H 3.531765 4.918992 3.403792 2.524602 0.000000 11 H 2.135129 3.854989 2.215181 3.404639 2.448641 12 H 1.093818 2.375136 3.854985 4.919083 4.266497 13 H 2.128764 4.290753 3.831895 4.731362 3.059835 14 H 2.899366 4.072428 3.867189 3.099905 1.804898 15 H 3.478134 3.256830 3.063498 1.804898 3.099904 16 H 3.478434 2.481895 1.804911 3.059111 4.730577 11 12 13 14 15 11 H 0.000000 12 H 3.098317 0.000000 13 H 1.804909 2.481894 0.000000 14 H 3.062949 3.257123 3.002541 0.000000 15 H 3.867564 4.072165 4.689737 2.515941 0.000000 16 H 3.831897 4.290753 5.157919 4.689635 3.002837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234449 2.9701256 2.0224373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561890704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.770781766629E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001329099 0.000050544 0.000270519 2 6 0.004028455 0.000707271 0.001485577 3 6 -0.005399370 -0.000017682 -0.001768248 4 6 -0.005399998 0.000001484 -0.001767957 5 6 0.004029420 -0.000695193 0.001484763 6 6 0.001328637 -0.000046560 0.000270092 7 1 0.000057552 -0.000027835 -0.000031285 8 1 0.000291024 0.000109572 0.000116426 9 1 -0.000476876 0.000000947 -0.000157905 10 1 -0.000477041 -0.000002318 -0.000157893 11 1 0.000291295 -0.000108685 0.000116367 12 1 0.000057368 0.000028012 -0.000031339 13 1 0.000534998 -0.000045056 0.000190147 14 1 -0.000364816 -0.000001538 -0.000104719 15 1 -0.000364773 0.000000387 -0.000104794 16 1 0.000535025 0.000046650 0.000190249 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399998 RMS 0.001498476 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 = 0.002463554 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 = 4.44153 # 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 1.265821 0.735609 -0.268572 2 6 0 0.632255 1.503582 0.623404 3 6 0 -1.811249 0.661677 -0.371475 4 6 0 -1.809374 -0.666784 -0.371199 5 6 0 0.636849 -1.501962 0.623060 6 6 0 1.268067 -0.731852 -0.268737 7 1 0 1.820642 1.189339 -1.095060 8 1 0 0.085089 1.111597 1.469951 9 1 0 -2.175049 1.259442 0.452364 10 1 0 -2.171478 -1.265229 0.452891 11 1 0 0.088481 -1.111848 1.469693 12 1 0 1.824282 -1.183695 -1.095323 13 1 0 0.632357 -2.580606 0.572762 14 1 0 -1.448339 -1.260316 -1.200492 15 1 0 -1.451883 1.255883 -1.201009 16 1 0 0.624461 2.582218 0.573349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336716 0.000000 3 C 3.079678 2.769350 0.000000 4 C 3.381430 3.414861 1.328462 0.000000 5 C 2.489446 3.005548 3.415204 2.769491 0.000000 6 C 1.467464 2.489445 3.381519 3.079834 1.336715 7 H 1.093974 2.112849 3.740674 4.140795 3.405349 8 H 2.134938 1.081520 2.681302 3.184567 2.802206 9 H 3.554397 2.823087 1.080917 2.126574 3.944776 10 H 4.042139 3.944149 2.126573 1.080917 2.823419 11 H 2.796569 2.802208 3.185007 2.681198 1.081520 12 H 2.163128 3.405349 4.140826 3.740990 2.112848 13 H 3.479426 4.084501 4.168356 3.242812 1.079825 14 H 3.495548 3.910831 2.124389 1.081828 2.780601 15 H 2.919938 2.780911 1.081828 2.124389 3.910976 16 H 2.128412 1.079825 3.242507 4.167941 4.084501 6 7 8 9 10 6 C 0.000000 7 H 2.163128 0.000000 8 H 2.796566 3.097979 0.000000 9 H 4.042312 4.285439 2.483057 0.000000 10 H 3.554674 4.935390 3.431590 2.524674 0.000000 11 H 2.134938 3.856657 2.223448 3.432425 2.482907 12 H 1.093974 2.373036 3.856654 4.935473 4.285989 13 H 2.128412 4.290237 3.838855 4.758360 3.099367 14 H 2.919983 4.086339 3.886983 3.099873 1.804613 15 H 3.495475 3.274916 3.084985 1.804612 3.099872 16 H 3.479425 2.480837 1.804866 3.098650 4.757587 11 12 13 14 15 11 H 0.000000 12 H 3.097979 0.000000 13 H 1.804865 2.480836 0.000000 14 H 3.084436 3.275207 3.035933 0.000000 15 H 3.887354 4.086069 4.712638 2.516201 0.000000 16 H 3.838858 4.290237 5.162829 4.712544 3.036234 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123391 2.9175142 1.9974586 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6367573595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.762915048697E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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=8.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001288075 0.000036926 0.000247984 2 6 0.003409722 0.000479157 0.001236221 3 6 -0.004700459 -0.000011489 -0.001493196 4 6 -0.004701045 -0.000002613 -0.001492941 5 6 0.003410178 -0.000468939 0.001235562 6 6 0.001287660 -0.000033056 0.000247620 7 1 0.000056015 -0.000019531 -0.000024641 8 1 0.000264461 0.000075895 0.000107073 9 1 -0.000427047 0.000000043 -0.000138035 10 1 -0.000427186 -0.000001269 -0.000138020 11 1 0.000264641 -0.000075092 0.000107027 12 1 0.000055869 0.000019705 -0.000024689 13 1 0.000429260 -0.000028347 0.000152855 14 1 -0.000319759 -0.000000697 -0.000087850 15 1 -0.000319703 -0.000000314 -0.000087911 16 1 0.000429317 0.000029623 0.000152941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701045 RMS 0.001291620 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 = 0.002400448 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70282 # 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 1.271484 0.735708 -0.267582 2 6 0 0.646184 1.505309 0.628517 3 6 0 -1.830820 0.661571 -0.377574 4 6 0 -1.828948 -0.666736 -0.377297 5 6 0 0.650779 -1.503648 0.628170 6 6 0 1.273728 -0.731934 -0.267749 7 1 0 1.823707 1.188519 -1.096475 8 1 0 0.098114 1.114840 1.475031 9 1 0 -2.196086 1.259416 0.445532 10 1 0 -2.192522 -1.265265 0.446060 11 1 0 0.101512 -1.115052 1.474771 12 1 0 1.827340 -1.182866 -1.096740 13 1 0 0.652600 -2.582426 0.580053 14 1 0 -1.463863 -1.260454 -1.204651 15 1 0 -1.467403 1.255971 -1.205171 16 1 0 0.644705 2.584099 0.580645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 C 3.105138 2.803509 0.000000 4 C 3.404638 3.443214 1.328309 0.000000 5 C 2.490454 3.008961 3.443549 2.803646 0.000000 6 C 1.467643 2.490453 3.404722 3.105293 1.336517 7 H 1.094099 2.112466 3.761657 4.159456 3.405573 8 H 2.134770 1.081404 2.712634 3.212273 2.806972 9 H 3.578665 2.858749 1.080898 2.126476 3.971464 10 H 4.063559 3.970847 2.126475 1.080897 2.859082 11 H 2.798203 2.806974 3.212706 2.712530 1.081404 12 H 2.162731 3.405573 4.159481 3.761971 2.112465 13 H 3.480161 4.088028 4.196182 3.277876 1.079852 14 H 3.513528 3.932206 2.124357 1.081805 2.808929 15 H 2.941301 2.809241 1.081804 2.124357 3.932345 16 H 2.128119 1.079852 3.277578 4.195776 4.088028 6 7 8 9 10 6 C 0.000000 7 H 2.162731 0.000000 8 H 2.798200 3.097700 0.000000 9 H 4.063724 4.305990 2.518754 0.000000 10 H 3.578945 4.952834 3.459868 2.524684 0.000000 11 H 2.134770 3.857940 2.229894 3.460692 2.518611 12 H 1.094099 2.371388 3.857938 4.952908 4.306542 13 H 2.128119 4.289787 3.844245 4.784649 3.138087 14 H 2.941346 4.100888 3.906723 3.099839 1.804387 15 H 3.513449 3.293596 3.107128 1.804387 3.099837 16 H 3.480160 2.480004 1.804830 3.137377 4.783886 11 12 13 14 15 11 H 0.000000 12 H 3.097700 0.000000 13 H 1.804829 2.480003 0.000000 14 H 3.106580 3.293885 3.067930 0.000000 15 H 3.907088 4.100612 4.734421 2.516427 0.000000 16 H 3.844247 4.289787 5.166531 4.734335 3.068235 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030518 2.8653842 1.9727590 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3221448310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.756153184565E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.13D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001233285 0.000026683 0.000223594 2 6 0.002868218 0.000301215 0.001020582 3 6 -0.004076142 -0.000007071 -0.001251514 4 6 -0.004076678 -0.000005163 -0.001251287 5 6 0.002868285 -0.000292622 0.001020051 6 6 0.001232914 -0.000022971 0.000223285 7 1 0.000055664 -0.000012830 -0.000018153 8 1 0.000235902 0.000048611 0.000095281 9 1 -0.000380065 -0.000000584 -0.000120159 10 1 -0.000380182 -0.000000506 -0.000120143 11 1 0.000236007 -0.000047896 0.000095246 12 1 0.000055550 0.000013003 -0.000018195 13 1 0.000341539 -0.000016247 0.000122890 14 1 -0.000277986 -0.000000015 -0.000072195 15 1 -0.000277925 -0.000000866 -0.000072244 16 1 0.000341615 0.000017260 0.000122961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076678 RMS 0.001109701 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 = 0.002334589 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96412 # 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 1.277763 0.735787 -0.266540 2 6 0 0.659822 1.506526 0.633426 3 6 0 -1.850590 0.661477 -0.383516 4 6 0 -1.848721 -0.666701 -0.383238 5 6 0 0.664416 -1.504825 0.633076 6 6 0 1.280005 -0.731994 -0.266707 7 1 0 1.827281 1.187928 -1.097718 8 1 0 0.111533 1.117162 1.480190 9 1 0 -2.217882 1.259367 0.438640 10 1 0 -2.214325 -1.265278 0.439169 11 1 0 0.114937 -1.117333 1.479927 12 1 0 1.830908 -1.182264 -1.097985 13 1 0 0.671346 -2.583690 0.586903 14 1 0 -1.479511 -1.260578 -1.208620 15 1 0 -1.483048 1.256046 -1.209144 16 1 0 0.663454 2.585419 0.587499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 C 3.131421 2.837331 0.000000 4 C 3.428628 3.471211 1.328179 0.000000 5 C 2.491153 3.011355 3.471538 2.837464 0.000000 6 C 1.467783 2.491152 3.428706 3.131575 1.336348 7 H 1.094193 2.112185 3.783381 4.178890 3.405704 8 H 2.134620 1.081311 2.744262 3.239926 2.810354 9 H 3.604296 2.894859 1.080887 2.126382 3.998275 10 H 4.086192 3.997669 2.126381 1.080886 2.895191 11 H 2.799351 2.810356 3.240351 2.744158 1.081311 12 H 2.162450 3.405704 4.178908 3.783693 2.112184 13 H 3.480666 4.090497 4.222911 3.311609 1.079875 14 H 3.532074 3.953067 2.124333 1.081786 2.836886 15 H 2.963317 2.837198 1.081786 2.124333 3.953199 16 H 2.127885 1.079875 3.311320 4.222515 4.090497 6 7 8 9 10 6 C 0.000000 7 H 2.162450 0.000000 8 H 2.799348 3.097484 0.000000 9 H 4.086349 4.327684 2.555626 0.000000 10 H 3.604580 4.971401 3.488461 2.524647 0.000000 11 H 2.134620 3.858835 2.234497 3.489273 2.555489 12 H 1.094194 2.370194 3.858833 4.971466 4.328238 13 H 2.127885 4.289433 3.848072 4.810271 3.176025 14 H 2.963364 4.116109 3.926164 3.099803 1.804213 15 H 3.531989 3.312905 3.129615 1.804213 3.099802 16 H 3.480665 2.479402 1.804797 3.175322 4.809520 11 12 13 14 15 11 H 0.000000 12 H 3.097484 0.000000 13 H 1.804796 2.479401 0.000000 14 H 3.129068 3.313192 3.098502 0.000000 15 H 3.926523 4.115825 4.755078 2.516626 0.000000 16 H 3.848073 4.289433 5.169115 4.755001 3.098811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955373 2.8138370 1.9483453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0127350807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750357900225E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.38D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-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 0.001166301 0.000018948 0.000199786 2 6 0.002399514 0.000169986 0.000834877 3 6 -0.003522113 -0.000003838 -0.001041056 4 6 -0.003522597 -0.000006741 -0.001040857 5 6 0.002399307 -0.000162796 0.000834449 6 6 0.001165969 -0.000015430 0.000199527 7 1 0.000056134 -0.000007722 -0.000012008 8 1 0.000206499 0.000027919 0.000082062 9 1 -0.000336646 -0.000001049 -0.000104429 10 1 -0.000336743 0.000000085 -0.000104411 11 1 0.000206548 -0.000027295 0.000082035 12 1 0.000056045 0.000007895 -0.000012043 13 1 0.000270488 -0.000007829 0.000098845 14 1 -0.000239670 0.000000579 -0.000057821 15 1 -0.000239608 -0.000001342 -0.000057861 16 1 0.000270572 0.000008630 0.000098905 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522597 RMS 0.000950740 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 = 0.002279476 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22541 # 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 1.284657 0.735851 -0.265442 2 6 0 0.673140 1.507282 0.638100 3 6 0 -1.870542 0.661391 -0.389276 4 6 0 -1.868675 -0.666676 -0.388997 5 6 0 0.677732 -1.505540 0.637748 6 6 0 1.286897 -0.732037 -0.265611 7 1 0 1.831496 1.187549 -1.098712 8 1 0 0.125125 1.118622 1.485272 9 1 0 -2.240441 1.259300 0.431692 10 1 0 -2.236891 -1.265276 0.432223 11 1 0 0.128530 -1.118752 1.485008 12 1 0 1.835117 -1.181872 -1.098982 13 1 0 0.688700 -2.584464 0.593346 14 1 0 -1.495177 -1.260689 -1.212330 15 1 0 -1.498710 1.256107 -1.212856 16 1 0 0.680812 2.586245 0.593947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 C 3.158506 2.870775 0.000000 4 C 3.453383 3.498835 1.328069 0.000000 5 C 2.491574 3.012825 3.499153 2.870904 0.000000 6 C 1.467890 2.491574 3.453456 3.158660 1.336206 7 H 1.094259 2.111998 3.805946 4.199180 3.405759 8 H 2.134486 1.081239 2.775910 3.267325 2.812454 9 H 3.631296 2.931391 1.080883 2.126293 4.025237 10 H 4.110054 4.024641 2.126292 1.080882 2.931723 11 H 2.800046 2.812455 3.267742 2.775806 1.081239 12 H 2.162280 3.405759 4.199192 3.806256 2.111998 13 H 3.480974 4.092020 4.248629 3.344111 1.079894 14 H 3.551091 3.973330 2.124315 1.081772 2.864311 15 H 2.985866 2.864623 1.081772 2.124314 3.973454 16 H 2.127707 1.079894 3.343830 4.248242 4.092020 6 7 8 9 10 6 C 0.000000 7 H 2.162280 0.000000 8 H 2.800044 3.097326 0.000000 9 H 4.110203 4.350627 2.593400 0.000000 10 H 3.631583 4.991180 3.517243 2.524578 0.000000 11 H 2.134486 3.859369 2.237376 3.518043 2.593269 12 H 1.094259 2.369423 3.859367 4.991238 4.351183 13 H 2.127706 4.289188 3.850454 4.835341 3.213301 14 H 2.985914 4.132013 3.945067 3.099770 1.804083 15 H 3.551000 3.332867 3.152085 1.804082 3.099769 16 H 3.480973 2.479016 1.804762 3.212605 4.834600 11 12 13 14 15 11 H 0.000000 12 H 3.097326 0.000000 13 H 1.804761 2.479015 0.000000 14 H 3.151540 3.333154 3.127645 0.000000 15 H 3.945420 4.131720 4.774633 2.516799 0.000000 16 H 3.850456 4.289188 5.170715 4.774565 3.127958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9896898 2.7629806 1.9242098 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7087026906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.745403123838E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089868 0.000013098 0.000178438 2 6 0.001997849 0.000080185 0.000675402 3 6 -0.003033532 -0.000001353 -0.000859358 4 6 -0.003033956 -0.000007767 -0.000859178 5 6 0.001997471 -0.000074195 0.000675054 6 6 0.001089572 -0.000009807 0.000178222 7 1 0.000056976 -0.000004090 -0.000006435 8 1 0.000177412 0.000013457 0.000068432 9 1 -0.000297223 -0.000001455 -0.000090921 10 1 -0.000297304 0.000000604 -0.000090904 11 1 0.000177423 -0.000012922 0.000068410 12 1 0.000056907 0.000004265 -0.000006465 13 1 0.000214004 -0.000002337 0.000079307 14 1 -0.000204810 0.000001152 -0.000044664 15 1 -0.000204749 -0.000001806 -0.000044697 16 1 0.000214092 0.000002971 0.000079357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033956 RMS 0.000812564 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 = 0.002247706 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 = 5.48671 # 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 1.292156 0.735904 -0.264278 2 6 0 0.686119 1.507650 0.642502 3 6 0 -1.890657 0.661314 -0.394827 4 6 0 -1.888793 -0.666659 -0.394547 5 6 0 0.690709 -1.505869 0.642148 6 6 0 1.294394 -0.732067 -0.264449 7 1 0 1.836482 1.187351 -1.099381 8 1 0 0.138659 1.119347 1.490126 9 1 0 -2.263797 1.259220 0.424676 10 1 0 -2.260253 -1.265263 0.425209 11 1 0 0.142064 -1.119436 1.489861 12 1 0 1.840098 -1.181659 -1.099654 13 1 0 0.704810 -2.584838 0.599386 14 1 0 -1.510729 -1.260789 -1.215697 15 1 0 -1.514259 1.256157 -1.216226 16 1 0 0.696929 2.586666 0.599990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336085 0.000000 3 C 3.186363 2.903810 0.000000 4 C 3.478878 3.526084 1.327974 0.000000 5 C 2.491765 3.013523 3.526394 2.903936 0.000000 6 C 1.467972 2.491765 3.478945 3.186516 1.336085 7 H 1.094300 2.111891 3.829449 4.220405 3.405754 8 H 2.134366 1.081184 2.807306 3.294294 2.813466 9 H 3.659688 2.968361 1.080884 2.126209 4.052421 10 H 4.135175 4.051836 2.126208 1.080884 2.968692 11 H 2.800357 2.813467 3.294704 2.807202 1.081184 12 H 2.162207 3.405754 4.220410 3.829756 2.111891 13 H 3.481122 4.092758 4.273454 3.375514 1.079907 14 H 3.570454 3.992907 2.124301 1.081763 2.891017 15 H 3.008792 2.891329 1.081762 2.124301 3.993022 16 H 2.127576 1.079907 3.375240 4.273077 4.092758 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 2.800356 3.097221 0.000000 9 H 4.135316 4.374952 2.631832 0.000000 10 H 3.659979 5.012278 3.546152 2.524486 0.000000 11 H 2.134366 3.859598 2.238787 3.546941 2.631706 12 H 1.094300 2.369013 3.859597 5.012327 4.375509 13 H 2.127575 4.289044 3.851614 4.860034 3.250110 14 H 3.008843 4.148583 3.963207 3.099739 1.803989 15 H 3.570356 3.353483 3.174144 1.803989 3.099738 16 H 3.481122 2.478816 1.804725 3.249422 4.859304 11 12 13 14 15 11 H 0.000000 12 H 3.097221 0.000000 13 H 1.804724 2.478815 0.000000 14 H 3.173601 3.353769 3.155351 0.000000 15 H 3.963553 4.148282 4.793115 2.516949 0.000000 16 H 3.851615 4.289044 5.171510 4.793056 3.155669 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853481 2.7129204 1.9003290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4099947397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.741175819778E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007415 0.000008646 0.000160496 2 6 0.001656449 0.000024823 0.000538842 3 6 -0.002605153 0.000000726 -0.000703698 4 6 -0.002605518 -0.000008568 -0.000703536 5 6 0.001655988 -0.000019850 0.000538558 6 6 0.001007153 -0.000005601 0.000160315 7 1 0.000057772 -0.000001725 -0.000001611 8 1 0.000149641 0.000004380 0.000055248 9 1 -0.000261944 -0.000001897 -0.000079673 10 1 -0.000262012 0.000001148 -0.000079657 11 1 0.000149626 -0.000003927 0.000055231 12 1 0.000057720 0.000001901 -0.000001635 13 1 0.000169649 0.000000859 0.000063101 14 1 -0.000173287 0.000001778 -0.000032549 15 1 -0.000173228 -0.000002334 -0.000032576 16 1 0.000169732 -0.000000359 0.000063143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605518 RMS 0.000692962 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 = 0.002261282 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 = 5.74800 # 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 1.300245 0.735947 -0.263028 2 6 0 0.698743 1.507728 0.646587 3 6 0 -1.910918 0.661243 -0.400143 4 6 0 -1.909057 -0.666649 -0.399862 5 6 0 0.703329 -1.505910 0.646231 6 6 0 1.302481 -0.732087 -0.263200 7 1 0 1.842364 1.187293 -1.099650 8 1 0 0.151910 1.119515 1.494605 9 1 0 -2.288025 1.259132 0.417563 10 1 0 -2.284488 -1.265245 0.418097 11 1 0 0.155314 -1.119564 1.494338 12 1 0 1.845976 -1.181583 -1.099925 13 1 0 0.719842 -2.584913 0.604987 14 1 0 -1.526003 -1.260879 -1.218618 15 1 0 -1.529528 1.256197 -1.219149 16 1 0 0.711968 2.586786 0.605596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 C 3.214957 2.936411 0.000000 4 C 3.505085 3.552970 1.327894 0.000000 5 C 2.491783 3.013641 3.553271 2.936533 0.000000 6 C 1.468036 2.491783 3.505146 3.215110 1.335983 7 H 1.094322 2.111846 3.853980 4.242636 3.405707 8 H 2.134262 1.081143 2.838193 3.320689 2.813655 9 H 3.689527 3.005834 1.080891 2.126131 4.079944 10 H 4.161613 4.079370 2.126130 1.080890 3.006163 11 H 2.800380 2.813656 3.321091 2.838089 1.081143 12 H 2.162207 3.405707 4.242635 3.854285 2.111845 13 H 3.481154 4.092907 4.297523 3.405960 1.079917 14 H 3.590006 4.011692 2.124291 1.081758 2.916783 15 H 3.031904 2.917093 1.081758 2.124291 4.011799 16 H 2.127483 1.079917 3.405694 4.297157 4.092907 6 7 8 9 10 6 C 0.000000 7 H 2.162207 0.000000 8 H 2.800379 3.097158 0.000000 9 H 4.161745 4.400819 2.670730 0.000000 10 H 3.689820 5.034820 3.575191 2.524380 0.000000 11 H 2.134262 3.859599 2.239082 3.575968 2.670609 12 H 1.094323 2.368878 3.859598 5.034860 4.401378 13 H 2.127483 4.288983 3.851850 4.884575 3.286708 14 H 3.031957 4.165764 3.980357 3.099713 1.803928 15 H 3.589900 3.374712 3.195369 1.803928 3.099712 16 H 3.481153 2.478758 1.804684 3.286027 4.883856 11 12 13 14 15 11 H 0.000000 12 H 3.097158 0.000000 13 H 1.804684 2.478758 0.000000 14 H 3.194828 3.374998 3.181575 0.000000 15 H 3.980697 4.165454 4.810537 2.517078 0.000000 16 H 3.851851 4.288983 5.171705 4.810487 3.181896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823154 2.6637543 1.8766691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1163909456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737575768109E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000922508 0.000005239 0.000145937 2 6 0.001368022 -0.000004235 0.000422428 3 6 -0.002231455 0.000002686 -0.000571222 4 6 -0.002231767 -0.000009411 -0.000571077 5 6 0.001367545 0.000008347 0.000422191 6 6 0.000922279 -0.000002450 0.000145789 7 1 0.000058224 -0.000000355 0.000002380 8 1 0.000123928 -0.000000490 0.000043108 9 1 -0.000230746 -0.000002489 -0.000070726 10 1 -0.000230804 0.000001829 -0.000070712 11 1 0.000123902 0.000000865 0.000043094 12 1 0.000058184 0.000000532 0.000002360 13 1 0.000134990 0.000002344 0.000049426 14 1 -0.000144966 0.000002549 -0.000021208 15 1 -0.000144911 -0.000003015 -0.000021229 16 1 0.000135067 -0.000001945 0.000049461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231767 RMS 0.000589798 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 = 0.002393709 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 = 6.00930 # 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 1.308910 0.735985 -0.261668 2 6 0 0.710995 1.507619 0.650307 3 6 0 -1.931304 0.661178 -0.405193 4 6 0 -1.929447 -0.666645 -0.404910 5 6 0 0.715577 -1.505763 0.649948 6 6 0 1.311144 -0.732098 -0.261841 7 1 0 1.849259 1.187327 -1.099448 8 1 0 0.164666 1.119322 1.498574 9 1 0 -2.313250 1.259040 0.410299 10 1 0 -2.309720 -1.265226 0.410835 11 1 0 0.168066 -1.119332 1.498305 12 1 0 1.852867 -1.181595 -1.099725 13 1 0 0.733949 -2.584795 0.610090 14 1 0 -1.540789 -1.260957 -1.220963 15 1 0 -1.544309 1.256227 -1.221497 16 1 0 0.726082 2.586711 0.610703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 C 3.244254 2.968550 0.000000 4 C 3.531975 3.579503 1.327824 0.000000 5 C 2.491690 3.013385 3.579795 2.968669 0.000000 6 C 1.468084 2.491690 3.532030 3.244407 1.335896 7 H 1.094332 2.111841 3.879624 4.265936 3.405636 8 H 2.134172 1.081113 2.868330 3.346377 2.813315 9 H 3.720909 3.043921 1.080902 2.126061 4.107963 10 H 4.189461 4.107400 2.126060 1.080901 3.044249 11 H 2.800220 2.813315 3.346771 2.868225 1.081113 12 H 2.162254 3.405636 4.265928 3.879928 2.111841 13 H 3.481109 4.092676 4.320962 3.435579 1.079925 14 H 3.609544 4.029540 2.124284 1.081759 2.941330 15 H 3.054961 2.941640 1.081759 2.124284 4.029638 16 H 2.127418 1.079925 3.435321 4.320605 4.092676 6 7 8 9 10 6 C 0.000000 7 H 2.162254 0.000000 8 H 2.800219 3.097127 0.000000 9 H 4.189586 4.428426 2.709969 0.000000 10 H 3.721205 5.058960 3.604418 2.524269 0.000000 11 H 2.134172 3.859457 2.238657 3.605183 2.709852 12 H 1.094332 2.368925 3.859456 5.058992 4.428986 13 H 2.127418 4.288979 3.851490 4.909217 3.323384 14 H 3.055017 4.183453 3.996271 3.099693 1.803895 15 H 3.609431 3.396462 3.215296 1.803895 3.099692 16 H 3.481109 2.478794 1.804642 3.322711 4.908509 11 12 13 14 15 11 H 0.000000 12 H 3.097127 0.000000 13 H 1.804642 2.478793 0.000000 14 H 3.214757 3.396748 3.206203 0.000000 15 H 3.996604 4.183135 4.826865 2.517186 0.000000 16 H 3.851490 4.288979 5.171513 4.826826 3.206528 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9803920 2.6155709 1.8531962 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8276392116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734514588803E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000838391 0.000002641 0.000134027 2 6 0.001125325 -0.000015358 0.000323893 3 6 -0.001906935 0.000004814 -0.000459088 4 6 -0.001907194 -0.000010570 -0.000458955 5 6 0.001124874 0.000018749 0.000323694 6 6 0.000838191 -0.000000107 0.000133907 7 1 0.000058167 0.000000311 0.000005557 8 1 0.000100736 -0.000002446 0.000032313 9 1 -0.000203365 -0.000003375 -0.000064179 10 1 -0.000203415 0.000002792 -0.000064167 11 1 0.000100705 0.000002751 0.000032301 12 1 0.000058136 -0.000000135 0.000005542 13 1 0.000107858 0.000002672 0.000037837 14 1 -0.000119725 0.000003593 -0.000010265 15 1 -0.000119673 -0.000003980 -0.000010282 16 1 0.000107925 -0.000002353 0.000037866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907194 RMS 0.000501122 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 = 0.002828529 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27059 # 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 1.318140 0.736017 -0.260175 2 6 0 0.722852 1.507415 0.653607 3 6 0 -1.951794 0.661117 -0.409943 4 6 0 -1.949940 -0.666646 -0.409659 5 6 0 0.727428 -1.505523 0.653247 6 6 0 1.320371 -0.732102 -0.260349 7 1 0 1.857280 1.187409 -1.098709 8 1 0 0.176724 1.118951 1.501901 9 1 0 -2.339648 1.258947 0.402800 10 1 0 -2.336124 -1.265209 0.403338 11 1 0 0.180119 -1.118924 1.501631 12 1 0 1.860885 -1.181654 -1.098989 13 1 0 0.747257 -2.584581 0.614622 14 1 0 -1.554822 -1.261023 -1.222566 15 1 0 -1.558338 1.256248 -1.223103 16 1 0 0.739399 2.586537 0.615238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335822 0.000000 3 C 3.274219 3.000182 0.000000 4 C 3.559516 3.605675 1.327764 0.000000 5 C 2.491542 3.012941 3.605959 3.000298 0.000000 6 C 1.468121 2.491542 3.559566 3.274372 1.335821 7 H 1.094334 2.111858 3.906461 4.290365 3.405554 8 H 2.134099 1.081093 2.897473 3.371219 2.812713 9 H 3.753985 3.082783 1.080917 2.125998 4.136662 10 H 4.218863 4.136111 2.125997 1.080917 3.083109 11 H 2.799975 2.812714 3.371605 2.897367 1.081093 12 H 2.162323 3.405554 4.290351 3.906763 2.111858 13 H 3.481027 4.092254 4.343865 3.464462 1.079931 14 H 3.628812 4.046242 2.124279 1.081767 2.964308 15 H 3.077661 2.964617 1.081766 2.124279 4.046331 16 H 2.127372 1.079931 3.464211 4.343519 4.092254 6 7 8 9 10 6 C 0.000000 7 H 2.162324 0.000000 8 H 2.799974 3.097116 0.000000 9 H 4.218979 4.458010 2.749500 0.000000 10 H 3.754283 5.084892 3.633932 2.524158 0.000000 11 H 2.134099 3.859250 2.237878 3.634684 2.749387 12 H 1.094334 2.369065 3.859250 5.084916 4.458571 13 H 2.127372 4.289005 3.850834 4.934223 3.360450 14 H 3.077720 4.201500 4.010642 3.099679 1.803889 15 H 3.628691 3.418576 3.233409 1.803888 3.099678 16 H 3.481027 2.478878 1.804600 3.359785 4.933527 11 12 13 14 15 11 H 0.000000 12 H 3.097116 0.000000 13 H 1.804599 2.478877 0.000000 14 H 3.232872 3.418863 3.229030 0.000000 15 H 4.010966 4.201173 4.842000 2.517273 0.000000 16 H 3.850835 4.289005 5.171124 4.841972 3.229360 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794132 2.5684550 1.8298887 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5436392281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731914410526E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757675 0.000000714 0.000123779 2 6 0.000921620 -0.000016117 0.000241263 3 6 -0.001626305 0.000007468 -0.000364576 4 6 -0.001626520 -0.000012384 -0.000364457 5 6 0.000921220 0.000018903 0.000241093 6 6 0.000757502 0.000001575 0.000123682 7 1 0.000057549 0.000000536 0.000008036 8 1 0.000080277 -0.000002685 0.000022915 9 1 -0.000179371 -0.000004764 -0.000060267 10 1 -0.000179417 0.000004249 -0.000060257 11 1 0.000080249 0.000002929 0.000022904 12 1 0.000057525 -0.000000363 0.000008023 13 1 0.000086457 0.000002347 0.000028121 14 1 -0.000097514 0.000005108 0.000000805 15 1 -0.000097463 -0.000005425 0.000000792 16 1 0.000086517 -0.000002091 0.000028146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626520 RMS 0.000425193 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 = 0.003977871 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 = 6.53188 # 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 1.327930 0.736046 -0.258532 2 6 0 0.734278 1.507188 0.656436 3 6 0 -1.972355 0.661060 -0.414353 4 6 0 -1.970503 -0.666651 -0.414068 5 6 0 0.738849 -1.505262 0.656073 6 6 0 1.330159 -0.732102 -0.258708 7 1 0 1.866538 1.187506 -1.097372 8 1 0 0.187882 1.118543 1.504456 9 1 0 -2.367457 1.258853 0.394944 10 1 0 -2.363939 -1.265196 0.395486 11 1 0 0.191273 -1.118481 1.504184 12 1 0 1.870139 -1.181724 -1.097654 13 1 0 0.759850 -2.584341 0.618516 14 1 0 -1.567762 -1.261076 -1.223210 15 1 0 -1.571273 1.256258 -1.223750 16 1 0 0.752000 2.586335 0.619136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 C 3.304812 3.031234 0.000000 4 C 3.587675 3.631445 1.327712 0.000000 5 C 2.491382 3.012453 3.631720 3.031346 0.000000 6 C 1.468150 2.491381 3.587718 3.304965 1.335757 7 H 1.094334 2.111883 3.934559 4.315981 3.405474 8 H 2.134043 1.081079 2.925361 3.395036 2.812058 9 H 3.788963 3.122628 1.080937 2.125944 4.166252 10 H 4.250013 4.165712 2.125944 1.080937 3.122953 11 H 2.799720 2.812058 3.395414 2.925255 1.081079 12 H 2.162396 3.405474 4.315959 3.934860 2.111883 13 H 3.480934 4.091785 4.366279 3.492649 1.079937 14 H 3.647483 4.061495 2.124277 1.081782 2.985262 15 H 3.099619 2.985570 1.081782 2.124277 4.061575 16 H 2.127338 1.079937 3.492405 4.365942 4.091785 6 7 8 9 10 6 C 0.000000 7 H 2.162396 0.000000 8 H 2.799719 3.097120 0.000000 9 H 4.250121 4.489857 2.789347 0.000000 10 H 3.789264 5.112857 3.663852 2.524052 0.000000 11 H 2.134043 3.859040 2.237027 3.664591 2.789238 12 H 1.094334 2.369233 3.859039 5.112874 4.490418 13 H 2.127337 4.289040 3.850115 4.959857 3.398227 14 H 3.099682 4.219693 4.023062 3.099674 1.803910 15 H 3.647354 3.440820 3.249107 1.803909 3.099674 16 H 3.480934 2.478975 1.804559 3.397570 4.959172 11 12 13 14 15 11 H 0.000000 12 H 3.097120 0.000000 13 H 1.804559 2.478975 0.000000 14 H 3.248571 3.441108 3.249733 0.000000 15 H 4.023379 4.219356 4.855747 2.517337 0.000000 16 H 3.850115 4.289040 5.170682 4.855730 3.250066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792819 2.5224959 1.8067499 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2646256506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729706504040E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682200 -0.000000564 0.000114398 2 6 0.000750993 -0.000012405 0.000172614 3 6 -0.001384672 0.000011151 -0.000285178 4 6 -0.001384840 -0.000015343 -0.000285069 5 6 0.000750648 0.000014683 0.000172466 6 6 0.000682049 0.000002623 0.000114320 7 1 0.000056389 0.000000519 0.000009998 8 1 0.000062593 -0.000002131 0.000014779 9 1 -0.000158155 -0.000006982 -0.000059458 10 1 -0.000158202 0.000006526 -0.000059452 11 1 0.000062566 0.000002323 0.000014768 12 1 0.000056370 -0.000000351 0.000009989 13 1 0.000069400 0.000001777 0.000020148 14 1 -0.000078420 0.000007404 0.000012758 15 1 -0.000078369 -0.000007660 0.000012749 16 1 0.000069449 -0.000001571 0.000020169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384840 RMS 0.000360480 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 = 0.006561739 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 = 6.79315 # 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 1.338277 0.736073 -0.256734 2 6 0 0.745220 1.506982 0.658736 3 6 0 -1.992935 0.661006 -0.418373 4 6 0 -1.991087 -0.666660 -0.418086 5 6 0 0.749786 -1.505022 0.658371 6 6 0 1.340504 -0.732098 -0.256910 7 1 0 1.877139 1.187598 -1.095376 8 1 0 0.197936 1.118180 1.506102 9 1 0 -2.396976 1.258762 0.386564 10 1 0 -2.393464 -1.265190 0.387108 11 1 0 0.201322 -1.118087 1.505828 12 1 0 1.880736 -1.181784 -1.095659 13 1 0 0.771761 -2.584120 0.621721 14 1 0 -1.579177 -1.261115 -1.222612 15 1 0 -1.582682 1.256259 -1.223155 16 1 0 0.763920 2.586150 0.622345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 C 3.335976 3.061590 0.000000 4 C 3.616401 3.656725 1.327667 0.000000 5 C 2.491234 3.012007 3.656990 3.061698 0.000000 6 C 1.468172 2.491234 3.616438 3.336129 1.335702 7 H 1.094335 2.111908 3.963976 4.342829 3.405402 8 H 2.134003 1.081071 2.951699 3.417597 2.811472 9 H 3.826114 3.163714 1.080964 2.125901 4.196962 10 H 4.283162 4.196434 2.125901 1.080964 3.164036 11 H 2.799500 2.811472 3.417966 2.951591 1.081071 12 H 2.162460 3.405402 4.342802 3.964275 2.111908 13 H 3.480849 4.091356 4.388188 3.520112 1.079944 14 H 3.665136 4.074881 2.124276 1.081808 3.003607 15 H 3.120347 3.003915 1.081808 2.124276 4.074951 16 H 2.127310 1.079944 3.519875 4.387862 4.091356 6 7 8 9 10 6 C 0.000000 7 H 2.162460 0.000000 8 H 2.799500 3.097132 0.000000 9 H 4.283262 4.524297 2.829610 0.000000 10 H 3.826417 5.143149 3.694314 2.523955 0.000000 11 H 2.134003 3.858862 2.236270 3.695040 2.829504 12 H 1.094335 2.369385 3.858861 5.143158 4.524859 13 H 2.127310 4.289073 3.849472 4.986376 3.437044 14 H 3.120413 4.237748 4.032996 3.099681 1.803962 15 H 3.664998 3.462860 3.261673 1.803961 3.099681 16 H 3.480848 2.479066 1.804522 3.436395 4.985703 11 12 13 14 15 11 H 0.000000 12 H 3.097132 0.000000 13 H 1.804522 2.479066 0.000000 14 H 3.261138 3.463151 3.267847 0.000000 15 H 4.033305 4.237402 4.867801 2.517377 0.000000 16 H 3.849472 4.289073 5.170276 4.867794 3.268184 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799853 2.4778003 1.7838153 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9913126290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727830010113E-01 A.U. after 10 cycles NFock= 9 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=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000613055 -0.000001144 0.000105538 2 6 0.000608459 -0.000008053 0.000115928 3 6 -0.001177610 0.000016636 -0.000218627 4 6 -0.001177730 -0.000020208 -0.000218525 5 6 0.000608165 0.000009908 0.000115798 6 6 0.000612927 0.000002991 0.000105478 7 1 0.000054728 0.000000373 0.000011684 8 1 0.000047618 -0.000001360 0.000007654 9 1 -0.000138875 -0.000010533 -0.000062594 10 1 -0.000138925 0.000010129 -0.000062591 11 1 0.000047595 0.000001508 0.000007645 12 1 0.000054713 -0.000000211 0.000011677 13 1 0.000055662 0.000001232 0.000013759 14 1 -0.000062770 0.000010977 0.000026702 15 1 -0.000062714 -0.000011180 0.000026697 16 1 0.000055703 -0.000001066 0.000013777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177730 RMS 0.000305662 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 = 0.011452368 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 = 7.05441 # 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 1.349175 0.736098 -0.254781 2 6 0 0.755603 1.506813 0.660449 3 6 0 -2.013461 0.660956 -0.421940 4 6 0 -2.011616 -0.666672 -0.421652 5 6 0 0.760164 -1.504823 0.660081 6 6 0 1.351400 -0.732090 -0.254959 7 1 0 1.889181 1.187676 -1.092663 8 1 0 0.206674 1.117895 1.506693 9 1 0 -2.428561 1.258674 0.377426 10 1 0 -2.425055 -1.265194 0.377973 11 1 0 0.210055 -1.117775 1.506418 12 1 0 1.892776 -1.181826 -1.092947 13 1 0 0.782980 -2.583937 0.624200 14 1 0 -1.588531 -1.261137 -1.220406 15 1 0 -1.592030 1.256248 -1.220953 16 1 0 0.775147 2.586000 0.624827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 C 3.367627 3.091077 0.000000 4 C 3.645616 3.681369 1.327629 0.000000 5 C 2.491111 3.011640 3.681625 3.091182 0.000000 6 C 1.468189 2.491110 3.645648 3.367780 1.335655 7 H 1.094338 2.111930 3.994736 4.370935 3.405341 8 H 2.133980 1.081069 2.976142 3.438604 2.811005 9 H 3.865755 3.206334 1.081000 2.125871 4.229040 10 H 4.318606 4.228523 2.125870 1.081000 3.206653 11 H 2.799332 2.811005 3.438964 2.976032 1.081069 12 H 2.162512 3.405340 4.370902 3.995034 2.111930 13 H 3.480777 4.091002 4.409514 3.546755 1.079951 14 H 3.681235 4.085845 2.124278 1.081849 3.018606 15 H 3.139225 3.018913 1.081849 2.124277 4.085905 16 H 2.127289 1.079951 3.546527 4.409199 4.091002 6 7 8 9 10 6 C 0.000000 7 H 2.162512 0.000000 8 H 2.799332 3.097152 0.000000 9 H 4.318698 4.561699 2.870457 0.000000 10 H 3.866059 5.176097 3.725469 2.523871 0.000000 11 H 2.133980 3.858729 2.235672 3.726182 2.870353 12 H 1.094338 2.369506 3.858729 5.176098 4.562261 13 H 2.127289 4.289098 3.848958 5.014035 3.477240 14 H 3.139295 4.255289 4.039755 3.099705 1.804052 15 H 3.681089 3.484249 3.270249 1.804052 3.099704 16 H 3.480777 2.479144 1.804490 3.476599 5.013375 11 12 13 14 15 11 H 0.000000 12 H 3.097152 0.000000 13 H 1.804489 2.479144 0.000000 14 H 3.269715 3.484542 3.282747 0.000000 15 H 4.040056 4.254935 4.877733 2.517388 0.000000 16 H 3.848959 4.289098 5.169943 4.877737 3.283088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9815926 2.4345100 1.7611575 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7249940565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.726230733873E-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=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550718 -0.000000893 0.000097331 2 6 0.000489943 -0.000005043 0.000069094 3 6 -0.001001211 0.000025092 -0.000162924 4 6 -0.001001283 -0.000028133 -0.000162829 5 6 0.000489690 0.000006547 0.000068979 6 6 0.000550611 0.000002547 0.000097288 7 1 0.000052600 0.000000131 0.000013368 8 1 0.000035242 -0.000000625 0.000001224 9 1 -0.000120328 -0.000016202 -0.000071043 10 1 -0.000120389 0.000015846 -0.000071045 11 1 0.000035224 0.000000736 0.000001215 12 1 0.000052588 0.000000023 0.000013362 13 1 0.000044518 0.000000846 0.000008731 14 1 -0.000051273 0.000016591 0.000044251 15 1 -0.000051207 -0.000016752 0.000044251 16 1 0.000044554 -0.000000712 0.000008747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001283 RMS 0.000259652 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 = 0.020480956 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 = 7.31565 # 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 1.360603 0.736121 -0.252687 2 6 0 0.765333 1.506684 0.661510 3 6 0 -2.033819 0.660908 -0.424983 4 6 0 -2.031977 -0.666686 -0.424694 5 6 0 0.769888 -1.504663 0.661141 6 6 0 1.362826 -0.732079 -0.252865 7 1 0 1.902741 1.187740 -1.089177 8 1 0 0.213874 1.117686 1.506079 9 1 0 -2.462602 1.258591 0.367223 10 1 0 -2.459102 -1.265210 0.367773 11 1 0 0.217250 -1.117543 1.505801 12 1 0 1.906333 -1.181850 -1.089463 13 1 0 0.793451 -2.583791 0.625920 14 1 0 -1.595181 -1.261139 -1.216128 15 1 0 -1.598675 1.256226 -1.216677 16 1 0 0.785627 2.585887 0.626551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 C 3.399624 3.119464 0.000000 4 C 3.675194 3.705174 1.327596 0.000000 5 C 2.491012 3.011351 3.705420 3.119565 0.000000 6 C 1.468202 2.491012 3.675219 3.399777 1.335616 7 H 1.094344 2.111949 4.026811 4.400277 3.405291 8 H 2.133972 1.081074 2.998295 3.457703 2.810656 9 H 3.908217 3.250803 1.081050 2.125855 4.262740 10 H 4.356655 4.262236 2.125855 1.081050 3.251120 11 H 2.799215 2.810656 3.458053 2.998183 1.081074 12 H 2.162551 3.405291 4.400238 4.027108 2.111949 13 H 3.480723 4.090727 4.430117 3.572412 1.079960 14 H 3.695122 4.093702 2.124283 1.081911 3.029355 15 H 3.155489 3.029662 1.081911 2.124283 4.093751 16 H 2.127273 1.079960 3.572190 4.429812 4.090727 6 7 8 9 10 6 C 0.000000 7 H 2.162551 0.000000 8 H 2.799215 3.097181 0.000000 9 H 4.356739 4.602428 2.912108 0.000000 10 H 3.908523 5.212038 3.757490 2.523803 0.000000 11 H 2.133971 3.858642 2.235232 3.758189 2.912005 12 H 1.094344 2.369593 3.858642 5.212032 4.602989 13 H 2.127273 4.289117 3.848575 5.043085 3.519148 14 H 3.155564 4.271836 4.042511 3.099751 1.804194 15 H 3.694966 3.504406 3.273825 1.804194 3.099750 16 H 3.480722 2.479210 1.804462 3.518516 5.042438 11 12 13 14 15 11 H 0.000000 12 H 3.097181 0.000000 13 H 1.804462 2.479210 0.000000 14 H 3.273289 3.504701 3.293647 0.000000 15 H 4.042803 4.271473 4.884994 2.517367 0.000000 16 H 3.848575 4.289117 5.169684 4.885009 3.293992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842361 2.3928227 1.7388902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4676155067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.724859962731E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000495259 0.000000335 0.000090213 2 6 0.000392152 -0.000004097 0.000030044 3 6 -0.000852091 0.000038217 -0.000116346 4 6 -0.000852100 -0.000040809 -0.000116251 5 6 0.000391934 0.000005312 0.000029942 6 6 0.000495167 0.000001147 0.000090180 7 1 0.000050022 -0.000000229 0.000015338 8 1 0.000025344 0.000000040 -0.000004850 9 1 -0.000100779 -0.000025125 -0.000086812 10 1 -0.000100861 0.000024817 -0.000086820 11 1 0.000025327 0.000000042 -0.000004859 12 1 0.000050013 0.000000374 0.000015335 13 1 0.000035466 0.000000657 0.000004809 14 1 -0.000045217 0.000025369 0.000067623 15 1 -0.000045132 -0.000025502 0.000067631 16 1 0.000035495 -0.000000549 0.000004822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852100 RMS 0.000221681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036656738 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57685 # 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 1.372509 0.736144 -0.250470 2 6 0 0.774293 1.506587 0.661857 3 6 0 -2.053848 0.660864 -0.427422 4 6 0 -2.052008 -0.666702 -0.427131 5 6 0 0.778843 -1.504538 0.661485 6 6 0 1.374730 -0.732066 -0.250649 7 1 0 1.917843 1.187792 -1.084875 8 1 0 0.219323 1.117537 1.504114 9 1 0 -2.499460 1.258512 0.355565 10 1 0 -2.495964 -1.265239 0.356117 11 1 0 0.222694 -1.117376 1.503834 12 1 0 1.921433 -1.181857 -1.085162 13 1 0 0.803092 -2.583679 0.626851 14 1 0 -1.598421 -1.261116 -1.209217 15 1 0 -1.601911 1.256189 -1.209770 16 1 0 0.795276 2.585804 0.627486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 C 3.431749 3.146452 0.000000 4 C 3.704929 3.727876 1.327567 0.000000 5 C 2.490935 3.011129 3.728113 3.146549 0.000000 6 C 1.468211 2.490935 3.704949 3.431902 1.335584 7 H 1.094353 2.111968 4.060077 4.430744 3.405251 8 H 2.133978 1.081087 3.017729 3.474501 2.810403 9 H 3.953769 3.297395 1.081120 2.125859 4.298291 10 H 4.397564 4.297799 2.125858 1.081120 3.297708 11 H 2.799141 2.810403 3.474842 3.017615 1.081087 12 H 2.162581 3.405251 4.430700 4.060372 2.111968 13 H 3.480683 4.090517 4.449793 3.596842 1.079969 14 H 3.706031 4.097667 2.124294 1.082002 3.034826 15 H 3.168260 3.035133 1.082002 2.124293 4.097706 16 H 2.127263 1.079969 3.596628 4.449499 4.090517 6 7 8 9 10 6 C 0.000000 7 H 2.162581 0.000000 8 H 2.799141 3.097220 0.000000 9 H 4.397640 4.646765 2.954796 0.000000 10 H 3.954076 5.251239 3.790554 2.523754 0.000000 11 H 2.133978 3.858593 2.234916 3.791238 2.954694 12 H 1.094353 2.369652 3.858593 5.251227 4.647326 13 H 2.127263 4.289134 3.848296 5.073744 3.563054 14 H 3.168339 4.286808 4.040340 3.099829 1.804404 15 H 3.705868 3.522632 3.271281 1.804404 3.099828 16 H 3.480682 2.479270 1.804441 3.562433 5.073109 11 12 13 14 15 11 H 0.000000 12 H 3.097220 0.000000 13 H 1.804441 2.479270 0.000000 14 H 3.270744 3.522931 3.299634 0.000000 15 H 4.040623 4.286437 4.888947 2.517307 0.000000 16 H 3.848296 4.289134 5.169489 4.888973 3.299983 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880835 2.3530069 1.7171717 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2218066323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723673377315E-01 A.U. after 10 cycles NFock= 9 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.50D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000446503 0.000002715 0.000084696 2 6 0.000312444 -0.000005305 -0.000003060 3 6 -0.000727346 0.000058173 -0.000077446 4 6 -0.000727281 -0.000060388 -0.000077352 5 6 0.000312248 0.000006286 -0.000003152 6 6 0.000446432 -0.000001386 0.000084675 7 1 0.000046993 -0.000000748 0.000017852 8 1 0.000017803 0.000000698 -0.000010878 9 1 -0.000077836 -0.000038757 -0.000112366 10 1 -0.000077951 0.000038501 -0.000112381 11 1 0.000017790 -0.000000637 -0.000010888 12 1 0.000046983 0.000000883 0.000017851 13 1 0.000028139 0.000000655 0.000001746 14 1 -0.000046602 0.000038748 0.000099466 15 1 -0.000046483 -0.000038869 0.000099482 16 1 0.000028164 -0.000000568 0.000001757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727346 RMS 0.000191498 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 = 0.064393396 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 = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83802 # 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 1.384792 0.736166 -0.248157 2 6 0 0.782363 1.506514 0.661436 3 6 0 -2.073336 0.660822 -0.429181 4 6 0 -2.071499 -0.666720 -0.428888 5 6 0 0.786908 -1.504440 0.661062 6 6 0 1.387012 -0.732051 -0.248337 7 1 0 1.934420 1.187835 -1.079744 8 1 0 0.222848 1.117431 1.500692 9 1 0 -2.539352 1.258439 0.341995 10 1 0 -2.535861 -1.265283 0.342551 11 1 0 0.226214 -1.117256 1.500410 12 1 0 1.938007 -1.181852 -1.080031 13 1 0 0.811803 -2.583593 0.626971 14 1 0 -1.597589 -1.261065 -1.199061 15 1 0 -1.601074 1.256136 -1.199617 16 1 0 0.803995 2.585745 0.627609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 C 3.463683 3.171697 0.000000 4 C 3.734528 3.749170 1.327543 0.000000 5 C 2.490875 3.010957 3.749398 3.171790 0.000000 6 C 1.468218 2.490875 3.734543 3.463836 1.335559 7 H 1.094364 2.111990 4.094274 4.462104 3.405222 8 H 2.133998 1.081107 3.034034 3.488624 2.810222 9 H 4.002493 3.346247 1.081216 2.125884 4.335816 10 H 4.441425 4.335338 2.125884 1.081216 3.346556 11 H 2.799100 2.810222 3.488956 3.033918 1.081107 12 H 2.162604 3.405222 4.462055 4.094568 2.111989 13 H 3.480655 4.090357 4.468301 3.619761 1.079978 14 H 3.713186 4.096964 2.124311 1.082129 3.033993 15 H 3.176640 3.034300 1.082129 2.124311 4.096994 16 H 2.127260 1.079978 3.619553 4.468017 4.090358 6 7 8 9 10 6 C 0.000000 7 H 2.162604 0.000000 8 H 2.799100 3.097270 0.000000 9 H 4.441494 4.694780 2.998701 0.000000 10 H 4.002801 5.293781 3.824800 2.523725 0.000000 11 H 2.133998 3.858576 2.234690 3.825468 2.998601 12 H 1.094364 2.369690 3.858575 5.293763 4.695338 13 H 2.127260 4.289150 3.848094 5.106139 3.609112 14 H 3.176724 4.299585 4.032357 3.099947 1.804699 15 H 3.713014 3.538184 3.261533 1.804699 3.099946 16 H 3.480655 2.479328 1.804425 3.608501 5.105518 11 12 13 14 15 11 H 0.000000 12 H 3.097270 0.000000 13 H 1.804425 2.479328 0.000000 14 H 3.260994 3.538486 3.299795 0.000000 15 H 4.032631 4.299207 4.888959 2.517203 0.000000 16 H 3.848094 4.289150 5.169344 4.888995 3.300147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933003 2.3153948 1.6962014 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9907630844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000415 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.722630301464E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404197 0.000006267 0.000081122 2 6 0.000248623 -0.000008462 -0.000031611 3 6 -0.000624469 0.000087041 -0.000045081 4 6 -0.000624308 -0.000088944 -0.000044983 5 6 0.000248443 0.000009257 -0.000031692 6 6 0.000404145 -0.000005073 0.000081108 7 1 0.000043537 -0.000001452 0.000021044 8 1 0.000012465 0.000001409 -0.000017029 9 1 -0.000048625 -0.000058494 -0.000149760 10 1 -0.000048793 0.000058302 -0.000149786 11 1 0.000012456 -0.000001362 -0.000017038 12 1 0.000043527 0.000001575 0.000021045 13 1 0.000022261 0.000000808 -0.000000662 14 1 -0.000057956 0.000058118 0.000141975 15 1 -0.000057787 -0.000058249 0.000142001 16 1 0.000022285 -0.000000739 -0.000000652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624469 RMS 0.000169662 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 = 0.106070236 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 = 8.09914 # 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 1.397301 0.736187 -0.245782 2 6 0 0.789445 1.506459 0.660230 3 6 0 -2.092046 0.660783 -0.430211 4 6 0 -2.090211 -0.666738 -0.429916 5 6 0 0.793984 -1.504363 0.659854 6 6 0 1.399519 -0.732035 -0.245963 7 1 0 1.952279 1.187872 -1.073818 8 1 0 0.224383 1.117354 1.495787 9 1 0 -2.582208 1.258371 0.326046 10 1 0 -2.578722 -1.265343 0.326605 11 1 0 0.227743 -1.117172 1.495502 12 1 0 1.955864 -1.181838 -1.074105 13 1 0 0.819502 -2.583527 0.626282 14 1 0 -1.592260 -1.260981 -1.185088 15 1 0 -1.595739 1.256066 -1.185647 16 1 0 0.811701 2.585704 0.626923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 C 3.495032 3.194874 0.000000 4 C 3.763622 3.768769 1.327522 0.000000 5 C 2.490829 3.010825 3.768988 3.194964 0.000000 6 C 1.468224 2.490829 3.763631 3.495185 1.335539 7 H 1.094378 2.112014 4.128997 4.493986 3.405201 8 H 2.134031 1.081135 3.046928 3.499809 2.810094 9 H 4.054153 3.397244 1.081339 2.125932 4.375249 10 H 4.488040 4.374784 2.125931 1.081339 3.397547 11 H 2.799085 2.810094 3.500132 3.046808 1.081135 12 H 2.162622 3.405201 4.493933 4.129290 2.112014 13 H 3.480639 4.090237 4.485403 3.640888 1.079988 14 H 3.715973 4.091020 2.124336 1.082296 3.026088 15 H 3.179923 3.026394 1.082296 2.124336 4.091041 16 H 2.127264 1.079988 3.640687 4.485129 4.090237 6 7 8 9 10 6 C 0.000000 7 H 2.162622 0.000000 8 H 2.799085 3.097332 0.000000 9 H 4.488102 4.746173 3.043868 0.000000 10 H 4.054460 5.339420 3.860262 2.523717 0.000000 11 H 2.134031 3.858582 2.234529 3.860915 3.043768 12 H 1.094378 2.369713 3.858582 5.339395 4.746728 13 H 2.127264 4.289169 3.847951 5.140229 3.657231 14 H 3.180013 4.309642 4.017930 3.100107 1.805088 15 H 3.715794 3.550435 3.243790 1.805087 3.100106 16 H 3.480639 2.479389 1.804416 3.656632 5.139622 11 12 13 14 15 11 H 0.000000 12 H 3.097332 0.000000 13 H 1.804416 2.479389 0.000000 14 H 3.243248 3.550742 3.293446 0.000000 15 H 4.018197 4.309258 4.884562 2.517050 0.000000 16 H 3.847951 4.289169 5.169236 4.884608 3.293800 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000049 2.2803249 1.6761939 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777807259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 0.000000 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721693668833E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368035 0.000010772 0.000079453 2 6 0.000198754 -0.000013083 -0.000056354 3 6 -0.000541169 0.000125502 -0.000018403 4 6 -0.000540890 -0.000127152 -0.000018299 5 6 0.000198580 0.000013733 -0.000056424 6 6 0.000368003 -0.000009694 0.000079447 7 1 0.000039770 -0.000002308 0.000024799 8 1 0.000009068 0.000002179 -0.000023205 9 1 -0.000010698 -0.000084783 -0.000198800 10 1 -0.000010936 0.000084673 -0.000198839 11 1 0.000009065 -0.000002141 -0.000023213 12 1 0.000039757 0.000002418 0.000024801 13 1 0.000017623 0.000001073 -0.000002561 14 1 -0.000081422 0.000083925 0.000195054 15 1 -0.000081184 -0.000084097 0.000195096 16 1 0.000017643 -0.000001018 -0.000002552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541169 RMS 0.000157505 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 = 0.169536530 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36025 # 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 1.409850 0.736208 -0.243381 2 6 0 0.795506 1.506418 0.658276 3 6 0 -2.109774 0.660747 -0.430517 4 6 0 -2.107941 -0.666756 -0.430221 5 6 0 0.800040 -1.504302 0.657898 6 6 0 1.412066 -0.732019 -0.243562 7 1 0 1.971100 1.187905 -1.067192 8 1 0 0.224020 1.117300 1.489492 9 1 0 -2.627572 1.258310 0.307325 10 1 0 -2.624089 -1.265417 0.307886 11 1 0 0.227376 -1.117116 1.489205 12 1 0 1.974684 -1.181816 -1.067479 13 1 0 0.826164 -2.583478 0.624833 14 1 0 -1.582468 -1.260865 -1.166914 15 1 0 -1.585944 1.255976 -1.167474 16 1 0 0.818371 2.585676 0.625477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 C 3.525403 3.215785 0.000000 4 C 3.791843 3.786491 1.327504 0.000000 5 C 2.490795 3.010724 3.786701 3.215873 0.000000 6 C 1.468229 2.490795 3.791847 3.525556 1.335525 7 H 1.094393 2.112039 4.163746 4.525933 3.405187 8 H 2.134074 1.081170 3.056381 3.508018 2.810008 9 H 4.108119 3.449954 1.081483 2.125998 4.416271 10 H 4.536856 4.415821 2.125998 1.081483 3.450252 11 H 2.799091 2.810008 3.508333 3.056260 1.081170 12 H 2.162636 3.405186 4.525876 4.164037 2.112039 13 H 3.480633 4.090148 4.500944 3.660046 1.079999 14 H 3.714187 4.079697 2.124364 1.082498 3.010905 15 H 3.177874 3.011210 1.082498 2.124364 4.079711 16 H 2.127274 1.079999 3.659850 4.500679 4.090148 6 7 8 9 10 6 C 0.000000 7 H 2.162636 0.000000 8 H 2.799091 3.097403 0.000000 9 H 4.536910 4.800212 3.090142 0.000000 10 H 4.108425 5.387522 3.896827 2.523729 0.000000 11 H 2.134074 3.858609 2.234419 3.897463 3.090043 12 H 1.094393 2.369724 3.858609 5.387491 4.800763 13 H 2.127274 4.289191 3.847853 5.175755 3.707019 14 H 3.177969 4.316743 3.996943 3.100300 1.805555 15 H 3.714000 3.559108 3.217867 1.805554 3.100299 16 H 3.480633 2.479451 1.804412 3.706432 5.175163 11 12 13 14 15 11 H 0.000000 12 H 3.097403 0.000000 13 H 1.804412 2.479451 0.000000 14 H 3.217323 3.559420 3.280423 0.000000 15 H 3.997204 4.316352 4.875658 2.516843 0.000000 16 H 3.847853 4.289191 5.169161 4.875712 3.280778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082206 2.2480265 1.6573219 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5853431960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 0.000000 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830996180E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.36D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000337658 0.000015634 0.000079172 2 6 0.000160975 -0.000018332 -0.000077278 3 6 -0.000475206 0.000171243 0.000003139 4 6 -0.000474798 -0.000172690 0.000003250 5 6 0.000160802 0.000018870 -0.000077338 6 6 0.000337646 -0.000014653 0.000079170 7 1 0.000035934 -0.000003212 0.000028685 8 1 0.000007206 0.000002941 -0.000028962 9 1 0.000036400 -0.000116043 -0.000255097 10 1 0.000036077 0.000116039 -0.000255154 11 1 0.000007208 -0.000002906 -0.000028967 12 1 0.000035917 0.000003308 0.000028685 13 1 0.000014045 0.000001378 -0.000004047 14 1 -0.000117125 0.000114610 0.000254360 15 1 -0.000116805 -0.000114854 0.000254422 16 1 0.000014066 -0.000001334 -0.000004039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475206 RMS 0.000155803 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 = 0.248254178 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 = 8.62136 # 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 1.422266 0.736229 -0.240986 2 6 0 0.800614 1.506389 0.655674 3 6 0 -2.126428 0.660714 -0.430170 4 6 0 -2.124597 -0.666773 -0.429874 5 6 0 0.805145 -1.504257 0.655295 6 6 0 1.424480 -0.732003 -0.241168 7 1 0 1.990494 1.187934 -1.060015 8 1 0 0.222045 1.117266 1.482024 9 1 0 -2.674634 1.258254 0.285611 10 1 0 -2.671156 -1.265504 0.286173 11 1 0 0.225398 -1.117085 1.481737 12 1 0 1.994074 -1.181790 -1.060304 13 1 0 0.831858 -2.583445 0.622727 14 1 0 -1.568835 -1.260715 -1.144464 15 1 0 -1.572305 1.255867 -1.145025 16 1 0 0.824072 2.585661 0.623373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 C 3.554535 3.234470 0.000000 4 C 3.818944 3.802356 1.327488 0.000000 5 C 2.490770 3.010649 3.802558 3.234556 0.000000 6 C 1.468234 2.490770 3.818943 3.554689 1.335514 7 H 1.094408 2.112065 4.198061 4.557521 3.405178 8 H 2.134124 1.081210 3.062719 3.513528 2.809959 9 H 4.163461 3.503694 1.081632 2.126074 4.458362 10 H 4.587040 4.457926 2.126073 1.081631 3.503986 11 H 2.799114 2.809959 3.513835 3.062599 1.081210 12 H 2.162647 3.405177 4.557458 4.198350 2.112065 13 H 3.480635 4.090086 4.514932 3.677258 1.080010 14 H 3.708200 4.063453 2.124386 1.082718 2.989017 15 H 3.170925 2.989318 1.082718 2.124386 4.063459 16 H 2.127287 1.080010 3.677067 4.514677 4.090086 6 7 8 9 10 6 C 0.000000 7 H 2.162647 0.000000 8 H 2.799114 3.097479 0.000000 9 H 4.587085 4.855829 3.137201 0.000000 10 H 4.163765 5.437146 3.934242 2.523761 0.000000 11 H 2.134124 3.858650 2.234353 3.934862 3.137105 12 H 1.094408 2.369727 3.858650 5.437108 4.856375 13 H 2.127287 4.289214 3.847795 5.212273 3.757838 14 H 3.171027 4.321092 3.969948 3.100502 1.806061 15 H 3.708005 3.564461 3.184382 1.806060 3.100502 16 H 3.480635 2.479511 1.804413 3.757264 5.211698 11 12 13 14 15 11 H 0.000000 12 H 3.097479 0.000000 13 H 1.804413 2.479511 0.000000 14 H 3.183839 3.564777 3.261273 0.000000 15 H 3.970203 4.320696 4.862640 2.516585 0.000000 16 H 3.847795 4.289214 5.169112 4.862701 3.261626 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178460 2.2184912 1.6396458 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140538231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 0.000000 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) = 0.720016216999E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312565 0.000020050 0.000079449 2 6 0.000133480 -0.000023171 -0.000093781 3 6 -0.000424314 0.000218638 0.000019805 4 6 -0.000423778 -0.000219927 0.000019923 5 6 0.000133318 0.000023626 -0.000093818 6 6 0.000312556 -0.000019146 0.000079440 7 1 0.000032332 -0.000004013 0.000032056 8 1 0.000006394 0.000003583 -0.000033637 9 1 0.000089931 -0.000148470 -0.000310133 10 1 0.000089522 0.000148593 -0.000310211 11 1 0.000006399 -0.000003549 -0.000033635 12 1 0.000032313 0.000004095 0.000032051 13 1 0.000011378 0.000001651 -0.000005177 14 1 -0.000161946 0.000146361 0.000311377 15 1 -0.000161545 -0.000146708 0.000311463 16 1 0.000011397 -0.000001614 -0.000005171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424314 RMS 0.000162557 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 = 0.333077415 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 = 8.88252 # 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 1.434441 0.736250 -0.238615 2 6 0 0.804947 1.506371 0.652576 3 6 0 -2.142084 0.660682 -0.429303 4 6 0 -2.140256 -0.666790 -0.429007 5 6 0 0.809474 -1.504224 0.652196 6 6 0 1.436652 -0.731988 -0.238798 7 1 0 2.010093 1.187960 -1.052461 8 1 0 0.218894 1.117252 1.473693 9 1 0 -2.722414 1.258205 0.260911 10 1 0 -2.718940 -1.265600 0.261472 11 1 0 0.222247 -1.117076 1.473407 12 1 0 2.013667 -1.181760 -1.052752 13 1 0 0.836755 -2.583425 0.620109 14 1 0 -1.552491 -1.260538 -1.118023 15 1 0 -1.555956 1.255740 -1.118583 16 1 0 0.828976 2.585658 0.620756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 C 3.582402 3.251252 0.000000 4 C 3.844896 3.816630 1.327473 0.000000 5 C 2.490753 3.010598 3.816825 3.251338 0.000000 6 C 1.468240 2.490753 3.844889 3.582555 1.335504 7 H 1.094424 2.112087 4.231656 4.588484 3.405172 8 H 2.134178 1.081252 3.066605 3.516911 2.809943 9 H 4.219172 3.557705 1.081763 2.126146 4.500928 10 H 4.637679 4.500507 2.126146 1.081763 3.557993 11 H 2.799152 2.809943 3.517214 3.066489 1.081252 12 H 2.162657 3.405172 4.588415 4.231941 2.112087 13 H 3.480643 4.090049 4.527580 3.692794 1.080023 14 H 3.698957 4.043305 2.124392 1.082935 2.961745 15 H 3.160172 2.962040 1.082935 2.124392 4.043305 16 H 2.127303 1.080023 3.692607 4.527334 4.090049 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 2.799152 3.097555 0.000000 9 H 4.637716 4.911873 3.184651 0.000000 10 H 4.219474 5.487270 3.972195 2.523807 0.000000 11 H 2.134178 3.858704 2.234331 3.972800 3.184561 12 H 1.094424 2.369723 3.858704 5.487222 4.912412 13 H 2.127303 4.289238 3.847775 5.249269 3.808970 14 H 3.160281 4.323360 3.938107 3.100684 1.806554 15 H 3.698755 3.567305 3.144705 1.806554 3.100684 16 H 3.480643 2.479567 1.804416 3.808411 5.248712 11 12 13 14 15 11 H 0.000000 12 H 3.097555 0.000000 13 H 1.804416 2.479567 0.000000 14 H 3.144167 3.567625 3.237226 0.000000 15 H 3.938360 4.322956 4.846370 2.516280 0.000000 16 H 3.847775 4.289238 5.169089 4.846438 3.237573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286623 2.1914060 1.6230706 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619967510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 0.000000 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719231661327E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291910 0.000023331 0.000079445 2 6 0.000114719 -0.000026743 -0.000105034 3 6 -0.000386242 0.000260667 0.000031643 4 6 -0.000385602 -0.000261836 0.000031763 5 6 0.000114572 0.000027135 -0.000105041 6 6 0.000291904 -0.000022483 0.000079421 7 1 0.000029191 -0.000004584 0.000034349 8 1 0.000006203 0.000004007 -0.000036653 9 1 0.000144526 -0.000177316 -0.000354312 10 1 0.000144043 0.000177579 -0.000354414 11 1 0.000006211 -0.000003970 -0.000036636 12 1 0.000029171 0.000004653 0.000034332 13 1 0.000009513 0.000001831 -0.000005957 14 1 -0.000210061 0.000174420 0.000356467 15 1 -0.000209589 -0.000174888 0.000356579 16 1 0.000009531 -0.000001801 -0.000005952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386242 RMS 0.000172993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420116414 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 1.434075 0.736250 -0.238740 2 6 0 0.804897 1.506369 0.652628 3 6 0 -2.141694 0.660684 -0.429239 4 6 0 -2.139866 -0.666790 -0.428943 5 6 0 0.809424 -1.504222 0.652248 6 6 0 1.436286 -0.731989 -0.238923 7 1 0 2.009420 1.187962 -1.052753 8 1 0 0.219177 1.117250 1.473934 9 1 0 -2.722987 1.258195 0.258963 10 1 0 -2.719513 -1.265592 0.259524 11 1 0 0.222530 -1.117074 1.473648 12 1 0 2.012994 -1.181764 -1.053044 13 1 0 0.836677 -2.583424 0.620149 14 1 0 -1.551140 -1.260514 -1.115961 15 1 0 -1.554605 1.255721 -1.116521 16 1 0 0.828898 2.585656 0.620797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 C 3.581637 3.250848 0.000000 4 C 3.844184 3.816286 1.327475 0.000000 5 C 2.490735 3.010594 3.816481 3.250934 0.000000 6 C 1.468241 2.490735 3.844177 3.581790 1.335472 7 H 1.094387 2.112009 4.230666 4.587571 3.405124 8 H 2.134102 1.081215 3.066632 3.516934 2.809924 9 H 4.219158 3.558444 1.080992 2.125749 4.501504 10 H 4.637665 4.501084 2.125749 1.080992 3.558731 11 H 2.799093 2.809924 3.517237 3.066516 1.081215 12 H 2.162641 3.405124 4.587502 4.230951 2.112009 13 H 3.480634 4.090045 4.527267 3.692410 1.080024 14 H 3.697039 4.041591 2.123992 1.082174 2.959429 15 H 3.157936 2.959723 1.082173 2.123992 4.041592 16 H 2.127286 1.080024 3.692223 4.527021 4.090045 6 7 8 9 10 6 C 0.000000 7 H 2.162641 0.000000 8 H 2.799093 3.097437 0.000000 9 H 4.637701 4.911334 3.186275 0.000000 10 H 4.219461 5.486784 3.973490 2.523789 0.000000 11 H 2.134102 3.858609 2.234326 3.974095 3.186184 12 H 1.094387 2.369728 3.858609 5.486736 4.911872 13 H 2.127286 4.289205 3.847759 5.249733 3.809622 14 H 3.158046 4.321645 3.936413 3.099602 1.804738 15 H 3.696837 3.565239 3.142600 1.804738 3.099602 16 H 3.480634 2.479506 1.804389 3.809063 5.249176 11 12 13 14 15 11 H 0.000000 12 H 3.097437 0.000000 13 H 1.804389 2.479506 0.000000 14 H 3.142063 3.565560 3.235096 0.000000 15 H 3.936666 4.321241 4.844924 2.516238 0.000000 16 H 3.847759 4.289205 5.169086 4.844991 3.235442 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288684 2.1921826 1.6234660 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733022038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.719216816262E-01 A.U. after 9 cycles NFock= 8 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 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 0.000306549 0.000000576 0.000059548 2 6 0.000103961 -0.000000359 -0.000083724 3 6 -0.000389074 -0.000000272 0.000027733 4 6 -0.000389140 -0.000000911 0.000027711 5 6 0.000103887 0.000000709 -0.000083726 6 6 0.000306480 0.000000321 0.000059524 7 1 0.000041753 0.000000039 0.000016378 8 1 -0.000007330 0.000000013 -0.000018463 9 1 -0.000103247 -0.000000518 -0.000059042 10 1 -0.000103258 0.000000200 -0.000059046 11 1 -0.000007327 -0.000000027 -0.000018458 12 1 0.000041738 0.000000079 0.000016371 13 1 0.000009892 0.000000029 -0.000006036 14 1 0.000037598 0.000000829 0.000063628 15 1 0.000037611 -0.000000711 0.000063633 16 1 0.000009907 0.000000004 -0.000006032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389140 RMS 0.000109854 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 = 0.0007625884 Magnitude of analytic gradient = 0.0007610915 Magnitude of difference = 0.0000048451 Angle between gradients (degrees)= 0.3466 Pt 57 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692938576 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14373 # 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 1.446360 0.736270 -0.236281 2 6 0 0.808778 1.506363 0.649154 3 6 0 -2.156998 0.660652 -0.428075 4 6 0 -2.155173 -0.666805 -0.427780 5 6 0 0.813303 -1.504203 0.648774 6 6 0 1.448567 -0.731974 -0.236465 7 1 0 2.029612 1.187984 -1.044715 8 1 0 0.215112 1.117260 1.464848 9 1 0 -2.769929 1.258161 0.233497 10 1 0 -2.766460 -1.265703 0.234055 11 1 0 0.218469 -1.117092 1.464566 12 1 0 2.033178 -1.181729 -1.045011 13 1 0 0.841120 -2.583418 0.617141 14 1 0 -1.534941 -1.260342 -1.088195 15 1 0 -1.538400 1.255600 -1.088751 16 1 0 0.833348 2.585665 0.617790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 C 3.609250 3.266722 0.000000 4 C 3.869926 3.829811 1.327459 0.000000 5 C 2.490744 3.010569 3.829998 3.266811 0.000000 6 C 1.468246 2.490743 3.869913 3.609403 1.335495 7 H 1.094439 2.112106 4.264508 4.618796 3.405171 8 H 2.134236 1.081294 3.068966 3.518974 2.809960 9 H 4.274360 3.611304 1.081840 2.126195 4.543419 10 H 4.687959 4.543015 2.126195 1.081840 3.611589 11 H 2.799204 2.809960 3.519276 3.068861 1.081294 12 H 2.162666 3.405170 4.618718 4.264786 2.112106 13 H 3.480657 4.090034 4.539293 3.707160 1.080037 14 H 3.687868 4.020703 2.124367 1.083107 2.931003 15 H 3.147252 2.931286 1.083107 2.124367 4.020698 16 H 2.127318 1.080037 3.706976 4.539057 4.090034 6 7 8 9 10 6 C 0.000000 7 H 2.162666 0.000000 8 H 2.799204 3.097632 0.000000 9 H 4.687986 4.967328 3.232112 0.000000 10 H 4.274659 5.536980 4.010378 2.523867 0.000000 11 H 2.134236 3.858770 2.234354 4.010970 3.232034 12 H 1.094439 2.369716 3.858770 5.536920 4.967855 13 H 2.127318 4.289261 3.847793 5.286264 3.859762 14 H 3.147370 4.324608 3.903038 3.100794 1.806935 15 H 3.687657 3.568924 3.100775 1.806934 3.100794 16 H 3.480657 2.479614 1.804421 3.859217 5.285727 11 12 13 14 15 11 H 0.000000 12 H 3.097631 0.000000 13 H 1.804421 2.479613 0.000000 14 H 3.100250 3.569246 3.210042 0.000000 15 H 3.903291 4.324194 4.828068 2.515945 0.000000 16 H 3.847793 4.289261 5.169089 4.828141 3.210380 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403605 2.1661664 1.6073435 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247975889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718468454226E-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=1.88D-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=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274290 0.000025471 0.000078877 2 6 0.000103588 -0.000029002 -0.000110651 3 6 -0.000358734 0.000284813 0.000038485 4 6 -0.000358051 -0.000285894 0.000038595 5 6 0.000103467 0.000029346 -0.000110619 6 6 0.000274277 -0.000024665 0.000078827 7 1 0.000026381 -0.000004923 0.000035468 8 1 0.000006558 0.000004220 -0.000037953 9 1 0.000186706 -0.000193973 -0.000372650 10 1 0.000186185 0.000194357 -0.000372773 11 1 0.000006566 -0.000004177 -0.000037914 12 1 0.000026360 0.000004977 0.000035433 13 1 0.000008346 0.000001930 -0.000006380 14 1 -0.000247404 0.000190225 0.000374746 15 1 -0.000246899 -0.000190801 0.000374882 16 1 0.000008363 -0.000001905 -0.000006374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374882 RMS 0.000179127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462185086 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 1.445919 0.736271 -0.236439 2 6 0 0.808734 1.506360 0.649230 3 6 0 -2.156544 0.660654 -0.428002 4 6 0 -2.154719 -0.666805 -0.427708 5 6 0 0.813259 -1.504200 0.648850 6 6 0 1.448127 -0.731976 -0.236623 7 1 0 2.028792 1.187986 -1.045094 8 1 0 0.215476 1.117258 1.465169 9 1 0 -2.770422 1.258149 0.231322 10 1 0 -2.766953 -1.265693 0.231881 11 1 0 0.218833 -1.117089 1.464887 12 1 0 2.032357 -1.181733 -1.045389 13 1 0 0.841046 -2.583417 0.617202 14 1 0 -1.533548 -1.260317 -1.085898 15 1 0 -1.537007 1.255580 -1.086455 16 1 0 0.833273 2.585663 0.617852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 C 3.608345 3.266270 0.000000 4 C 3.869082 3.829425 1.327460 0.000000 5 C 2.490724 3.010564 3.829613 3.266359 0.000000 6 C 1.468248 2.490724 3.869069 3.608498 1.335460 7 H 1.094399 2.112021 4.263322 4.617702 3.405119 8 H 2.134154 1.081255 3.069049 3.519047 2.809940 9 H 4.274188 3.612009 1.080997 2.125761 4.543970 10 H 4.687800 4.543566 2.125760 1.080997 3.612293 11 H 2.799141 2.809940 3.519349 3.068944 1.081255 12 H 2.162648 3.405119 4.617624 4.263600 2.112021 13 H 3.480647 4.090030 4.538942 3.706729 1.080038 14 H 3.685806 4.018888 2.123930 1.082277 2.928538 15 H 3.144845 2.928821 1.082277 2.123930 4.018882 16 H 2.127299 1.080038 3.706545 4.538705 4.090030 6 7 8 9 10 6 C 0.000000 7 H 2.162648 0.000000 8 H 2.799141 3.097504 0.000000 9 H 4.687827 4.966549 3.233854 0.000000 10 H 4.274488 5.536277 4.011775 2.523844 0.000000 11 H 2.134153 3.858668 2.234350 4.012366 3.233776 12 H 1.094399 2.369722 3.858668 5.536217 4.967076 13 H 2.127299 4.289225 3.847776 5.286703 3.860379 14 H 3.144964 4.322744 3.901268 3.099612 1.804954 15 H 3.685595 3.566679 3.098566 1.804953 3.099611 16 H 3.480647 2.479547 1.804393 3.859834 5.286165 11 12 13 14 15 11 H 0.000000 12 H 3.097504 0.000000 13 H 1.804393 2.479547 0.000000 14 H 3.098041 3.567002 3.207779 0.000000 15 H 3.901522 4.322330 4.826539 2.515899 0.000000 16 H 3.847776 4.289225 5.169086 4.826611 3.208116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405425 2.1670476 1.6078029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373867159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.718450960833E-01 A.U. after 9 cycles NFock= 8 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 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 0.000290795 0.000000593 0.000057102 2 6 0.000091411 -0.000000140 -0.000086910 3 6 -0.000361873 -0.000000033 0.000033324 4 6 -0.000361950 -0.000001065 0.000033270 5 6 0.000091375 0.000000452 -0.000086882 6 6 0.000290704 0.000000252 0.000057063 7 1 0.000040058 0.000000028 0.000016161 8 1 -0.000007901 0.000000066 -0.000018630 9 1 -0.000098775 -0.000000655 -0.000063310 10 1 -0.000098788 0.000000347 -0.000063319 11 1 -0.000007886 -0.000000082 -0.000018616 12 1 0.000040034 0.000000085 0.000016147 13 1 0.000008725 0.000000006 -0.000006399 14 1 0.000037658 0.000000987 0.000068693 15 1 0.000037674 -0.000000865 0.000068704 16 1 0.000008740 0.000000024 -0.000006396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361950 RMS 0.000103699 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 = 0.0007206572 Magnitude of analytic gradient = 0.0007184481 Magnitude of difference = 0.0000063871 Angle between gradients (degrees)= 0.4772 Pt 58 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765737504 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 9.40496 # 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 1.458058 0.736291 -0.233970 2 6 0 0.812384 1.506363 0.645583 3 6 0 -2.171482 0.660623 -0.426672 4 6 0 -2.169660 -0.666820 -0.426380 5 6 0 0.816908 -1.504191 0.645206 6 6 0 1.460262 -0.731961 -0.234156 7 1 0 2.048872 1.188007 -1.036913 8 1 0 0.211195 1.117290 1.455817 9 1 0 -2.816552 1.258119 0.203715 10 1 0 -2.813089 -1.265807 0.204269 11 1 0 0.214562 -1.117130 1.455544 12 1 0 2.052423 -1.181698 -1.037218 13 1 0 0.845220 -2.583422 0.613989 14 1 0 -1.517445 -1.260137 -1.055713 15 1 0 -1.520896 1.255452 -1.056263 16 1 0 0.837455 2.585682 0.614640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 C 3.635440 3.281533 0.000000 4 C 3.894366 3.842449 1.327445 0.000000 5 C 2.490740 3.010558 3.842631 3.281627 0.000000 6 C 1.468254 2.490740 3.894344 3.635592 1.335485 7 H 1.094452 2.112119 4.296733 4.648564 3.405171 8 H 2.134294 1.081335 3.070742 3.520538 2.810008 9 H 4.328529 3.664157 1.081899 2.126237 4.585554 10 H 4.737421 4.585166 2.126237 1.081899 3.664441 11 H 2.799269 2.810008 3.520845 3.070657 1.081335 12 H 2.162674 3.405171 4.648471 4.297000 2.112119 13 H 3.480675 4.090039 4.550527 3.720918 1.080053 14 H 3.676222 3.997003 2.124330 1.083268 2.898601 15 H 3.133666 2.898867 1.083268 2.124330 3.996993 16 H 2.127330 1.080053 3.720736 4.550300 4.090039 6 7 8 9 10 6 C 0.000000 7 H 2.162674 0.000000 8 H 2.799269 3.097703 0.000000 9 H 4.737435 5.021596 3.279457 0.000000 10 H 4.328826 5.585733 4.048681 2.523929 0.000000 11 H 2.134293 3.858846 2.234422 4.049264 3.279401 12 H 1.094452 2.369708 3.858846 5.585655 5.022108 13 H 2.127330 4.289281 3.847847 5.323001 3.909886 14 H 3.133794 4.325781 3.866282 3.100880 1.807285 15 H 3.676000 3.570458 3.054468 1.807285 3.100880 16 H 3.480675 2.479648 1.804427 3.909354 5.322485 11 12 13 14 15 11 H 0.000000 12 H 3.097703 0.000000 13 H 1.804427 2.479647 0.000000 14 H 3.053967 3.570777 3.181379 0.000000 15 H 3.866541 4.325352 4.808867 2.515591 0.000000 16 H 3.847847 4.289281 5.169109 4.808945 3.181705 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526078 2.1421060 1.5921692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969265155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 0.000336 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728785326E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-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 0.000258903 0.000025845 0.000076935 2 6 0.000098772 -0.000029248 -0.000109786 3 6 -0.000339808 0.000302697 0.000040284 4 6 -0.000339106 -0.000303715 0.000040381 5 6 0.000098684 0.000029553 -0.000109702 6 6 0.000258870 -0.000025061 0.000076844 7 1 0.000024095 -0.000004924 0.000034937 8 1 0.000007098 0.000004143 -0.000037069 9 1 0.000226960 -0.000206532 -0.000379732 10 1 0.000226420 0.000207046 -0.000379880 11 1 0.000007101 -0.000004091 -0.000036996 12 1 0.000024078 0.000004962 0.000034869 13 1 0.000007789 0.000001891 -0.000006420 14 1 -0.000284090 0.000201760 0.000380794 15 1 -0.000283571 -0.000202457 0.000380953 16 1 0.000007805 -0.000001869 -0.000006412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380953 RMS 0.000184082 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 = 0.511730459 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 1.457557 0.736292 -0.234156 2 6 0 0.812343 1.506361 0.645682 3 6 0 -2.170974 0.660625 -0.426596 4 6 0 -2.169152 -0.666820 -0.426305 5 6 0 0.816867 -1.504189 0.645304 6 6 0 1.459761 -0.731963 -0.234342 7 1 0 2.047933 1.188008 -1.037367 8 1 0 0.211623 1.117289 1.456213 9 1 0 -2.816966 1.258106 0.201318 10 1 0 -2.813503 -1.265795 0.201872 11 1 0 0.214991 -1.117128 1.455939 12 1 0 2.051484 -1.181702 -1.037671 13 1 0 0.845146 -2.583421 0.614068 14 1 0 -1.516031 -1.260112 -1.053199 15 1 0 -1.519482 1.255432 -1.053749 16 1 0 0.837380 2.585681 0.614719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 C 3.634419 3.281041 0.000000 4 C 3.893413 3.842029 1.327446 0.000000 5 C 2.490721 3.010554 3.842211 3.281134 0.000000 6 C 1.468256 2.490720 3.893392 3.634571 1.335449 7 H 1.094413 2.112034 4.295387 4.647321 3.405119 8 H 2.134211 1.081296 3.070876 3.520655 2.809990 9 H 4.328219 3.664829 1.081002 2.125773 4.586081 10 H 4.737133 4.585693 2.125773 1.081002 3.665113 11 H 2.799207 2.809990 3.520962 3.070791 1.081296 12 H 2.162657 3.405119 4.647229 4.295654 2.112034 13 H 3.480664 4.090036 4.550142 3.720448 1.080054 14 H 3.674056 3.995109 2.123867 1.082386 2.896015 15 H 3.131134 2.896280 1.082386 2.123867 3.995099 16 H 2.127311 1.080054 3.720266 4.549916 4.090036 6 7 8 9 10 6 C 0.000000 7 H 2.162657 0.000000 8 H 2.799206 3.097575 0.000000 9 H 4.737147 5.020607 3.281302 0.000000 10 H 4.328516 5.584839 4.050168 2.523904 0.000000 11 H 2.134211 3.858744 2.234420 4.050749 3.281245 12 H 1.094413 2.369713 3.858744 5.584762 5.021120 13 H 2.127310 4.289244 3.847833 5.323416 3.910468 14 H 3.131263 4.323816 3.864450 3.099624 1.805179 15 H 3.673834 3.568090 3.052166 1.805178 3.099623 16 H 3.480664 2.479580 1.804399 3.909937 5.322900 11 12 13 14 15 11 H 0.000000 12 H 3.097575 0.000000 13 H 1.804400 2.479579 0.000000 14 H 3.051665 3.568411 3.179007 0.000000 15 H 3.864709 4.323387 4.807273 2.515546 0.000000 16 H 3.847832 4.289244 5.169108 4.807351 3.179332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527617 2.1430670 1.5926790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104872457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.717709221619E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000276101 0.000000613 0.000054871 2 6 0.000086394 0.000000047 -0.000085069 3 6 -0.000343154 0.000000230 0.000033729 4 6 -0.000343246 -0.000001269 0.000033638 5 6 0.000086405 0.000000249 -0.000085003 6 6 0.000275975 0.000000185 0.000054806 7 1 0.000037957 0.000000018 0.000015590 8 1 -0.000007350 0.000000117 -0.000018002 9 1 -0.000092346 -0.000000824 -0.000065761 10 1 -0.000092363 0.000000533 -0.000065776 11 1 -0.000007320 -0.000000131 -0.000017976 12 1 0.000037920 0.000000088 0.000015566 13 1 0.000008171 -0.000000013 -0.000006366 14 1 0.000034326 0.000001135 0.000071049 15 1 0.000034344 -0.000001020 0.000071066 16 1 0.000008186 0.000000040 -0.000006363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343246 RMS 0.000098758 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 = 0.0006871101 Magnitude of analytic gradient = 0.0006842123 Magnitude of difference = 0.0000079457 Angle between gradients (degrees)= 0.6182 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 = 0.822087369 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 = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66617 # 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 1.469648 0.736313 -0.231657 2 6 0 0.816078 1.506372 0.642040 3 6 0 -2.185950 0.660595 -0.425292 4 6 0 -2.184133 -0.666835 -0.425005 5 6 0 0.820603 -1.504187 0.641666 6 6 0 1.471845 -0.731949 -0.231847 7 1 0 2.067795 1.188029 -1.029170 8 1 0 0.207645 1.117342 1.446920 9 1 0 -2.861693 1.258078 0.172136 10 1 0 -2.858238 -1.265908 0.172680 11 1 0 0.211033 -1.117188 1.446663 12 1 0 2.071322 -1.181667 -1.029491 13 1 0 0.849359 -2.583434 0.610816 14 1 0 -1.501431 -1.259936 -1.021553 15 1 0 -1.504872 1.255306 -1.022093 16 1 0 0.841602 2.585708 0.611469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335475 0.000000 3 C 3.661506 3.296469 0.000000 4 C 3.918714 3.855214 1.327431 0.000000 5 C 2.490742 3.010563 3.855391 3.296572 0.000000 6 C 1.468264 2.490741 3.918681 3.661656 1.335475 7 H 1.094466 2.112128 4.328649 4.678080 3.405174 8 H 2.134351 1.081372 3.072961 3.522498 2.810083 9 H 4.381301 3.715973 1.081912 2.126253 4.627080 10 H 4.785705 4.626708 2.126253 1.081912 3.716261 11 H 2.799346 2.810083 3.522819 3.072910 1.081372 12 H 2.162683 3.405174 4.677964 4.328897 2.112127 13 H 3.480695 4.090060 4.561835 3.734749 1.080070 14 H 3.665550 3.973770 2.124272 1.083384 2.866670 15 H 3.121204 2.866912 1.083383 2.124272 3.973756 16 H 2.127337 1.080070 3.734569 4.561621 4.090060 6 7 8 9 10 6 C 0.000000 7 H 2.162683 0.000000 8 H 2.799346 3.097770 0.000000 9 H 4.785703 5.074238 3.326517 0.000000 10 H 4.381594 5.633121 4.086956 2.523988 0.000000 11 H 2.134351 3.858931 2.234533 4.087536 3.326495 12 H 1.094466 2.369699 3.858931 5.633018 5.074729 13 H 2.127337 4.289298 3.847936 5.359249 3.959054 14 H 3.121342 4.328044 3.829588 3.100903 1.807527 15 H 3.665313 3.573308 3.007952 1.807526 3.100903 16 H 3.480695 2.479668 1.804433 3.958536 5.358759 11 12 13 14 15 11 H 0.000000 12 H 3.097769 0.000000 13 H 1.804433 2.479667 0.000000 14 H 3.007490 3.573619 3.153171 0.000000 15 H 3.829859 4.327593 4.790065 2.515244 0.000000 16 H 3.847935 4.289298 5.169147 4.790150 3.153480 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650346 2.1184312 1.5771759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718013881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.717018841594E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244165 0.000024913 0.000073694 2 6 0.000099102 -0.000028040 -0.000102901 3 6 -0.000326866 0.000305141 0.000037153 4 6 -0.000326187 -0.000306117 0.000037234 5 6 0.000099051 0.000028312 -0.000102757 6 6 0.000244098 -0.000024137 0.000073543 7 1 0.000022013 -0.000004677 0.000033055 8 1 0.000007892 0.000003855 -0.000034450 9 1 0.000253139 -0.000208589 -0.000366375 10 1 0.000252612 0.000209205 -0.000366543 11 1 0.000007886 -0.000003791 -0.000034331 12 1 0.000022004 0.000004696 0.000032942 13 1 0.000007717 0.000001775 -0.000006086 14 1 -0.000307430 0.000202841 0.000365860 15 1 -0.000306930 -0.000203632 0.000366036 16 1 0.000007733 -0.000001756 -0.000006074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366543 RMS 0.000182874 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 = 0.553035870 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 1.469110 0.736313 -0.231865 2 6 0 0.816035 1.506371 0.642151 3 6 0 -2.185405 0.660596 -0.425207 4 6 0 -2.183588 -0.666835 -0.424920 5 6 0 0.820560 -1.504186 0.641777 6 6 0 1.471307 -0.731951 -0.232055 7 1 0 2.066786 1.188030 -1.029679 8 1 0 0.208108 1.117343 1.447364 9 1 0 -2.862053 1.258063 0.169568 10 1 0 -2.858598 -1.265895 0.170112 11 1 0 0.211494 -1.117188 1.447108 12 1 0 2.070314 -1.181671 -1.029999 13 1 0 0.849281 -2.583434 0.610903 14 1 0 -1.500002 -1.259914 -1.018861 15 1 0 -1.503444 1.255288 -1.019402 16 1 0 0.841523 2.585708 0.611556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 C 3.660409 3.295941 0.000000 4 C 3.917690 3.854763 1.327432 0.000000 5 C 2.490723 3.010560 3.854940 3.296044 0.000000 6 C 1.468265 2.490723 3.917657 3.660559 1.335440 7 H 1.094428 2.112045 4.327205 4.676744 3.405125 8 H 2.134273 1.081335 3.073117 3.522634 2.810068 9 H 4.380907 3.716628 1.081007 2.125785 4.627596 10 H 4.785340 4.627225 2.125785 1.081007 3.716915 11 H 2.799288 2.810068 3.522954 3.073064 1.081335 12 H 2.162667 3.405124 4.676630 4.327454 2.112045 13 H 3.480685 4.090059 4.561422 3.734243 1.080071 14 H 3.663319 3.971815 2.123808 1.082496 2.863983 15 H 3.118593 2.864224 1.082496 2.123808 3.971802 16 H 2.127319 1.080071 3.734063 4.561207 4.090059 6 7 8 9 10 6 C 0.000000 7 H 2.162667 0.000000 8 H 2.799287 3.097648 0.000000 9 H 4.785339 5.073120 3.328432 0.000000 10 H 4.381200 5.632110 4.088507 2.523961 0.000000 11 H 2.134273 3.858835 2.234534 4.089086 3.328408 12 H 1.094428 2.369704 3.858835 5.632007 5.073612 13 H 2.127319 4.289262 3.847924 5.359653 3.959618 14 H 3.118731 4.326029 3.827696 3.099638 1.805402 15 H 3.663083 3.570878 3.005557 1.805401 3.099637 16 H 3.480684 2.479601 1.804407 3.959100 5.359162 11 12 13 14 15 11 H 0.000000 12 H 3.097648 0.000000 13 H 1.804407 2.479601 0.000000 14 H 3.005094 3.571190 3.150709 0.000000 15 H 3.827966 4.325578 4.788423 2.515204 0.000000 16 H 3.847924 4.289263 5.169147 4.788508 3.151017 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651651 2.1194397 1.5777172 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8858332678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.716999117188E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 0.000261150 0.000000619 0.000052457 2 6 0.000087431 0.000000186 -0.000078326 3 6 -0.000330226 0.000000502 0.000029419 4 6 -0.000330330 -0.000001499 0.000029294 5 6 0.000087491 0.000000112 -0.000078216 6 6 0.000260976 0.000000132 0.000052353 7 1 0.000035361 0.000000012 0.000014610 8 1 -0.000005830 0.000000158 -0.000016577 9 1 -0.000084085 -0.000000999 -0.000065648 10 1 -0.000084104 0.000000731 -0.000065668 11 1 -0.000005783 -0.000000167 -0.000016536 12 1 0.000035306 0.000000086 0.000014571 13 1 0.000008104 -0.000000025 -0.000005942 14 1 0.000028198 0.000001249 0.000070063 15 1 0.000028218 -0.000001150 0.000070084 16 1 0.000008122 0.000000052 -0.000005937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330330 RMS 0.000094336 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 = 0.0006569103 Magnitude of analytic gradient = 0.0006535811 Magnitude of difference = 0.0000090757 Angle between gradients (degrees)= 0.7383 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 = 0.856041039 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 = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92732 # 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 1.481219 0.736335 -0.229335 2 6 0 0.820151 1.506386 0.638693 3 6 0 -2.200777 0.660565 -0.424110 4 6 0 -2.198964 -0.666850 -0.423829 5 6 0 0.824681 -1.504188 0.638325 6 6 0 1.483406 -0.731938 -0.229531 7 1 0 2.086287 1.188052 -1.021626 8 1 0 0.204936 1.117413 1.438471 9 1 0 -2.905007 1.258033 0.139426 10 1 0 -2.901561 -1.266001 0.139959 11 1 0 0.208355 -1.117263 1.438241 12 1 0 2.089778 -1.181639 -1.021972 13 1 0 0.853818 -2.583451 0.607782 14 1 0 -1.487988 -1.259753 -0.986727 15 1 0 -1.491420 1.255170 -0.987256 16 1 0 0.846072 2.585740 0.608437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 C 3.687922 3.312245 0.000000 4 C 3.943413 3.868717 1.327417 0.000000 5 C 2.490746 3.010578 3.868891 3.312361 0.000000 6 C 1.468275 2.490746 3.943365 3.688067 1.335463 7 H 1.094478 2.112131 4.360526 4.707590 3.405179 8 H 2.134408 1.081404 3.076584 3.525690 2.810180 9 H 4.432508 3.766663 1.081887 2.126247 4.667904 10 H 4.832647 4.667548 2.126247 1.081887 3.766959 11 H 2.799432 2.810179 3.526037 3.076583 1.081404 12 H 2.162694 3.405179 4.707443 4.360745 2.112130 13 H 3.480715 4.090093 4.573728 3.749275 1.080088 14 H 3.657075 3.952344 2.124201 1.083455 2.837072 15 H 3.111304 2.837283 1.083455 2.124201 3.952327 16 H 2.127340 1.080088 3.749098 4.573528 4.090093 6 7 8 9 10 6 C 0.000000 7 H 2.162694 0.000000 8 H 2.799431 3.097830 0.000000 9 H 4.832626 5.125032 3.373282 0.000000 10 H 4.432796 5.678933 4.125181 2.524036 0.000000 11 H 2.134407 3.859023 2.234679 4.125769 3.373312 12 H 1.094478 2.369694 3.859022 5.678796 5.125491 13 H 2.127339 4.289311 3.848050 5.394916 4.007169 14 H 3.111449 4.332252 3.794535 3.100872 1.807664 15 H 3.656820 3.578502 2.963233 1.807663 3.100873 16 H 3.480714 2.479672 1.804437 4.006665 5.394453 11 12 13 14 15 11 H 0.000000 12 H 3.097829 0.000000 13 H 1.804437 2.479671 0.000000 14 H 2.962828 3.578792 3.127089 0.000000 15 H 3.794826 4.331769 4.772766 2.514926 0.000000 16 H 3.848049 4.289311 5.169197 4.772861 3.127382 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772553 2.0944718 1.5620522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432451153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.716348557131E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229095 0.000022690 0.000068830 2 6 0.000102560 -0.000025434 -0.000090749 3 6 -0.000316894 0.000294448 0.000029911 4 6 -0.000316262 -0.000295395 0.000029976 5 6 0.000102550 0.000025678 -0.000090541 6 6 0.000228978 -0.000021916 0.000068601 7 1 0.000020138 -0.000004195 0.000029877 8 1 0.000008671 0.000003379 -0.000030339 9 1 0.000264639 -0.000201595 -0.000337281 10 1 0.000264152 0.000202279 -0.000337460 11 1 0.000008652 -0.000003302 -0.000030166 12 1 0.000020138 0.000004194 0.000029709 13 1 0.000007969 0.000001589 -0.000005421 14 1 -0.000316415 0.000195144 0.000335139 15 1 -0.000315955 -0.000195991 0.000335318 16 1 0.000007985 -0.000001573 -0.000005404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337460 RMS 0.000175911 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 = 0.580029318 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 1.480677 0.736335 -0.229553 2 6 0 0.820101 1.506386 0.638801 3 6 0 -2.200221 0.660567 -0.424013 4 6 0 -2.198409 -0.666850 -0.423732 5 6 0 0.824631 -1.504188 0.638433 6 6 0 1.482864 -0.731939 -0.229748 7 1 0 2.085277 1.188053 -1.022154 8 1 0 0.205390 1.117416 1.438925 9 1 0 -2.905327 1.258018 0.136761 10 1 0 -2.901880 -1.265987 0.137294 11 1 0 0.208807 -1.117264 1.438694 12 1 0 2.088770 -1.181643 -1.022499 13 1 0 0.853732 -2.583452 0.607863 14 1 0 -1.486583 -1.259735 -0.983923 15 1 0 -1.490015 1.255157 -0.984452 16 1 0 0.845985 2.585741 0.608518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 C 3.686810 3.311696 0.000000 4 C 3.942372 3.868247 1.327418 0.000000 5 C 2.490730 3.010577 3.868421 3.311812 0.000000 6 C 1.468276 2.490730 3.942326 3.686955 1.335432 7 H 1.094444 2.112056 4.359072 4.706245 3.405134 8 H 2.134337 1.081372 3.076722 3.525811 2.810169 9 H 4.432083 3.767299 1.081013 2.125794 4.668408 10 H 4.832254 4.668052 2.125794 1.081013 3.767594 11 H 2.799380 2.810169 3.526157 3.076718 1.081372 12 H 2.162679 3.405134 4.706099 4.359293 2.112056 13 H 3.480705 4.090094 4.573298 3.748748 1.080090 14 H 3.654860 3.950374 2.123756 1.082600 2.834344 15 H 3.108707 2.834555 1.082600 2.123756 3.950358 16 H 2.127322 1.080090 3.748572 4.573097 4.090094 6 7 8 9 10 6 C 0.000000 7 H 2.162679 0.000000 8 H 2.799380 3.097721 0.000000 9 H 4.832233 5.123876 3.375198 0.000000 10 H 4.432371 5.677885 4.126740 2.524008 0.000000 11 H 2.134337 3.858938 2.234683 4.127327 3.375224 12 H 1.094444 2.369698 3.858937 5.677748 5.124336 13 H 2.127322 4.289278 3.848043 5.395308 4.007714 14 H 3.108853 4.330279 3.792600 3.099653 1.805612 15 H 3.654606 3.576121 2.960764 1.805611 3.099653 16 H 3.480705 2.479611 1.804415 4.007211 5.394845 11 12 13 14 15 11 H 0.000000 12 H 3.097721 0.000000 13 H 1.804415 2.479610 0.000000 14 H 2.960358 3.576413 3.124593 0.000000 15 H 3.792890 4.329797 4.771115 2.514895 0.000000 16 H 3.848043 4.289279 5.169199 4.771208 3.124884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773756 2.0954807 1.5625965 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571693917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.716330347153E-01 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244921 0.000000598 0.000049480 2 6 0.000092415 0.000000264 -0.000067508 3 6 -0.000320058 0.000000697 0.000021527 4 6 -0.000320157 -0.000001659 0.000021384 5 6 0.000092523 0.000000047 -0.000067356 6 6 0.000244686 0.000000104 0.000049327 7 1 0.000032278 0.000000012 0.000013228 8 1 -0.000003629 0.000000178 -0.000014476 9 1 -0.000074640 -0.000001113 -0.000062775 10 1 -0.000074659 0.000000874 -0.000062798 11 1 -0.000003562 -0.000000182 -0.000014418 12 1 0.000032203 0.000000077 0.000013172 13 1 0.000008362 -0.000000029 -0.000005184 14 1 0.000020458 0.000001276 0.000065775 15 1 0.000020477 -0.000001200 0.000065799 16 1 0.000008383 0.000000057 -0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320157 RMS 0.000089952 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 = 0.0006264800 Magnitude of analytic gradient = 0.0006232085 Magnitude of difference = 0.0000093257 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 = 0.872966786 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 = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18839 # 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 1.492830 0.736358 -0.227006 2 6 0 0.824836 1.506403 0.635689 3 6 0 -2.216249 0.660535 -0.423272 4 6 0 -2.214441 -0.666867 -0.422998 5 6 0 0.829373 -1.504189 0.635330 6 6 0 1.495003 -0.731927 -0.227211 7 1 0 2.104254 1.188077 -1.014418 8 1 0 0.203445 1.117496 1.430746 9 1 0 -2.946273 1.257982 0.106328 10 1 0 -2.942835 -1.266082 0.106848 11 1 0 0.206911 -1.117346 1.430555 12 1 0 2.107692 -1.181615 -1.014803 13 1 0 0.858824 -2.583469 0.605029 14 1 0 -1.477897 -1.259599 -0.952251 15 1 0 -1.481320 1.255054 -0.952766 16 1 0 0.851091 2.585774 0.605690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335451 0.000000 3 C 3.715042 3.329428 0.000000 4 C 3.968792 3.883443 1.327404 0.000000 5 C 2.490752 3.010595 3.883617 3.329560 0.000000 6 C 1.468287 2.490752 3.968726 3.715177 1.335451 7 H 1.094489 2.112130 4.392551 4.737269 3.405185 8 H 2.134460 1.081430 3.082388 3.530792 2.810286 9 H 4.482057 3.816176 1.081829 2.126219 4.707965 10 H 4.878150 4.707621 2.126219 1.081829 3.816483 11 H 2.799520 2.810285 3.531181 3.082456 1.081429 12 H 2.162706 3.405184 4.737076 4.392725 2.112129 13 H 3.480732 4.090128 4.586615 3.764991 1.080107 14 H 3.651717 3.933815 2.124123 1.083484 2.811358 15 H 3.105051 2.811534 1.083484 2.124124 3.933799 16 H 2.127335 1.080107 3.764822 4.586432 4.090128 6 7 8 9 10 6 C 0.000000 7 H 2.162706 0.000000 8 H 2.799520 3.097883 0.000000 9 H 4.878106 5.173855 3.419728 0.000000 10 H 4.482335 5.723045 4.163320 2.524066 0.000000 11 H 2.134460 3.859116 2.234845 4.163932 3.419828 12 H 1.094489 2.369695 3.859116 5.722860 5.174269 13 H 2.127335 4.289320 3.848178 5.429936 4.054171 14 H 3.105198 4.338985 3.762468 3.100795 1.807700 15 H 3.651442 3.586730 2.922069 1.807699 3.100796 16 H 3.480732 2.479662 1.804440 4.053686 5.429504 11 12 13 14 15 11 H 0.000000 12 H 3.097882 0.000000 13 H 1.804439 2.479661 0.000000 14 H 2.921742 3.586982 3.104515 0.000000 15 H 3.762795 4.338457 4.757863 2.514656 0.000000 16 H 3.848177 4.289320 5.169249 4.757968 3.104794 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889066 2.0697524 1.5465816 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6063239303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.715726412448E-01 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-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 0.000212882 0.000019526 0.000062403 2 6 0.000106694 -0.000021847 -0.000075176 3 6 -0.000306486 0.000272499 0.000020201 4 6 -0.000305897 -0.000273418 0.000020253 5 6 0.000106726 0.000022058 -0.000074904 6 6 0.000212698 -0.000018750 0.000062079 7 1 0.000018390 -0.000003557 0.000025778 8 1 0.000009235 0.000002792 -0.000025345 9 1 0.000260751 -0.000186732 -0.000297137 10 1 0.000260313 0.000187425 -0.000297305 11 1 0.000009203 -0.000002703 -0.000025112 12 1 0.000018400 0.000003534 0.000025546 13 1 0.000008329 0.000001365 -0.000004533 14 1 -0.000309999 0.000180092 0.000293800 15 1 -0.000309585 -0.000180934 0.000293958 16 1 0.000008347 -0.000001351 -0.000004507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309999 RMS 0.000163765 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 = 0.587921917 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 1.492314 0.736357 -0.227221 2 6 0 0.824776 1.506404 0.635784 3 6 0 -2.215709 0.660537 -0.423163 4 6 0 -2.213901 -0.666866 -0.422889 5 6 0 0.829312 -1.504190 0.635424 6 6 0 1.494489 -0.731929 -0.227426 7 1 0 2.103304 1.188077 -1.014929 8 1 0 0.203856 1.117501 1.431173 9 1 0 -2.946571 1.257968 0.103638 10 1 0 -2.943133 -1.266069 0.104158 11 1 0 0.207319 -1.117350 1.430981 12 1 0 2.106745 -1.181618 -1.015313 13 1 0 0.858728 -2.583471 0.605093 14 1 0 -1.476546 -1.259586 -0.949402 15 1 0 -1.479969 1.255046 -0.949917 16 1 0 0.850995 2.585777 0.605754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.713971 3.328875 0.000000 4 C 3.967789 3.882970 1.327404 0.000000 5 C 2.490739 3.010597 3.883143 3.329007 0.000000 6 C 1.468288 2.490739 3.967724 3.714107 1.335424 7 H 1.094460 2.112065 4.391168 4.735988 3.405147 8 H 2.134401 1.081403 3.082479 3.530873 2.810281 9 H 4.481657 3.816800 1.081020 2.125800 4.708461 10 H 4.877778 4.708118 2.125799 1.081019 3.817105 11 H 2.799478 2.810280 3.531260 3.082544 1.081403 12 H 2.162693 3.405147 4.735798 4.391345 2.112065 13 H 3.480724 4.090132 4.586182 3.764462 1.080108 14 H 3.649584 3.931869 2.123714 1.082693 2.808645 15 H 3.102546 2.808822 1.082693 2.123714 3.931853 16 H 2.127320 1.080108 3.764292 4.585998 4.090131 6 7 8 9 10 6 C 0.000000 7 H 2.162693 0.000000 8 H 2.799477 3.097790 0.000000 9 H 4.877735 5.172748 3.421589 0.000000 10 H 4.481935 5.722038 4.164843 2.524039 0.000000 11 H 2.134401 3.859045 2.234854 4.165453 3.421685 12 H 1.094461 2.369698 3.859045 5.721855 5.173163 13 H 2.127320 4.289291 3.848177 5.430324 4.054706 14 H 3.102695 4.337127 3.760509 3.099669 1.805799 15 H 3.649309 3.584488 2.919551 1.805799 3.099668 16 H 3.480724 2.479608 1.804422 4.054220 5.429892 11 12 13 14 15 11 H 0.000000 12 H 3.097790 0.000000 13 H 1.804422 2.479608 0.000000 14 H 2.919222 3.584745 3.102037 0.000000 15 H 3.760835 4.336602 4.756235 2.514634 0.000000 16 H 3.848176 4.289292 5.169254 4.756340 3.102314 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890294 2.0707164 1.5471019 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196077669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.715710903557E-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 0.000226798 0.000000551 0.000045702 2 6 0.000098622 0.000000266 -0.000054267 3 6 -0.000309368 0.000000800 0.000011899 4 6 -0.000309445 -0.000001728 0.000011766 5 6 0.000098777 0.000000060 -0.000054077 6 6 0.000226484 0.000000098 0.000045483 7 1 0.000028827 0.000000017 0.000011543 8 1 -0.000001150 0.000000178 -0.000011965 9 1 -0.000064914 -0.000001149 -0.000057753 10 1 -0.000064929 0.000000940 -0.000057774 11 1 -0.000001059 -0.000000174 -0.000011888 12 1 0.000028725 0.000000062 0.000011464 13 1 0.000008729 -0.000000025 -0.000004213 14 1 0.000012565 0.000001225 0.000059129 15 1 0.000012581 -0.000001174 0.000059151 16 1 0.000008757 0.000000054 -0.000004200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309445 RMS 0.000085245 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 = 0.0005933869 Magnitude of analytic gradient = 0.0005905977 Magnitude of difference = 0.0000087791 Angle between gradients (degrees)= 0.8057 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001019 at pt 96 Maximum DWI gradient std dev = 0.869022274 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 = 10.44940 # 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 1.504469 0.736380 -0.224694 2 6 0 0.830262 1.506419 0.633140 3 6 0 -2.232486 0.660505 -0.422869 4 6 0 -2.230681 -0.666885 -0.422602 5 6 0 0.834808 -1.504186 0.632792 6 6 0 1.506623 -0.731917 -0.224913 7 1 0 2.121561 1.188105 -1.007683 8 1 0 0.203411 1.117584 1.423961 9 1 0 -2.985461 1.257925 0.073429 10 1 0 -2.982030 -1.266151 0.073937 11 1 0 0.206944 -1.117429 1.423827 12 1 0 2.124923 -1.181595 -1.008126 13 1 0 0.864502 -2.583484 0.602669 14 1 0 -1.471405 -1.259478 -0.918859 15 1 0 -1.474822 1.254961 -0.919363 16 1 0 0.856789 2.585807 0.603341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 C 3.742975 3.348305 0.000000 4 C 3.994955 3.899642 1.327391 0.000000 5 C 2.490756 3.010608 3.899820 3.348455 0.000000 6 C 1.468299 2.490756 3.994866 3.743093 1.335437 7 H 1.094500 2.112126 4.424714 4.767108 3.405190 8 H 2.134509 1.081449 3.090840 3.538209 2.810390 9 H 4.529940 3.864553 1.081756 2.126179 4.747273 10 H 4.922193 4.746938 2.126179 1.081756 3.864871 11 H 2.799607 2.810389 3.538665 3.091004 1.081448 12 H 2.162721 3.405190 4.766851 4.424822 2.112125 13 H 3.480745 4.090159 4.600709 3.782154 1.080126 14 H 3.649814 3.918744 2.124049 1.083484 2.790363 15 H 3.102848 2.790503 1.083484 2.124049 3.918733 16 H 2.127325 1.080126 3.781999 4.600548 4.090159 6 7 8 9 10 6 C 0.000000 7 H 2.162721 0.000000 8 H 2.799607 3.097929 0.000000 9 H 4.922123 5.220666 3.465911 0.000000 10 H 4.530200 5.765406 4.201403 2.524079 0.000000 11 H 2.134508 3.859207 2.235016 4.202063 3.466104 12 H 1.094499 2.369703 3.859207 5.765158 5.221012 13 H 2.127324 4.289325 3.848307 5.464315 4.100089 14 H 3.102988 4.348328 3.734198 3.100697 1.807671 15 H 3.649515 3.598089 2.885568 1.807671 3.100697 16 H 3.480745 2.479640 1.804439 4.099630 5.463916 11 12 13 14 15 11 H 0.000000 12 H 3.097927 0.000000 13 H 1.804438 2.479639 0.000000 14 H 2.885344 3.598278 3.086179 0.000000 15 H 3.734583 4.347741 4.745806 2.514441 0.000000 16 H 3.848306 4.289325 5.169297 4.745925 3.086453 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997034 2.0441139 1.5307048 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4585409664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 -0.000001 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157432789E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-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=1.50D-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 0.000195263 0.000015811 0.000054713 2 6 0.000109189 -0.000017697 -0.000058441 3 6 -0.000292890 0.000245203 0.000010123 4 6 -0.000292319 -0.000246083 0.000010177 5 6 0.000109263 0.000017866 -0.000058109 6 6 0.000194990 -0.000015032 0.000054271 7 1 0.000016755 -0.000002843 0.000021213 8 1 0.000009404 0.000002173 -0.000020090 9 1 0.000246653 -0.000168017 -0.000253982 10 1 0.000246259 0.000168668 -0.000254120 11 1 0.000009360 -0.000002070 -0.000019788 12 1 0.000016773 0.000002797 0.000020906 13 1 0.000008593 0.000001119 -0.000003564 14 1 -0.000293142 0.000161723 0.000250049 15 1 -0.000292766 -0.000162510 0.000250169 16 1 0.000008616 -0.000001109 -0.000003526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293142 RMS 0.000148965 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 = 0.000000674 at pt 128 Maximum DWI gradient std dev = 0.573569511 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 1.504003 0.736380 -0.224895 2 6 0 0.830194 1.506421 0.633215 3 6 0 -2.231984 0.660506 -0.422753 4 6 0 -2.230179 -0.666885 -0.422486 5 6 0 0.834740 -1.504189 0.632867 6 6 0 1.506158 -0.731918 -0.225114 7 1 0 2.120714 1.188105 -1.008153 8 1 0 0.203761 1.117591 1.424339 9 1 0 -2.985737 1.257913 0.070787 10 1 0 -2.982305 -1.266140 0.071296 11 1 0 0.207291 -1.117435 1.424203 12 1 0 2.124079 -1.181598 -1.008594 13 1 0 0.864402 -2.583487 0.602713 14 1 0 -1.470152 -1.259469 -0.916043 15 1 0 -1.473569 1.254956 -0.916547 16 1 0 0.856688 2.585811 0.603384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 C 3.741992 3.347772 0.000000 4 C 3.994035 3.899185 1.327392 0.000000 5 C 2.490746 3.010613 3.899363 3.347921 0.000000 6 C 1.468300 2.490746 3.993947 3.742112 1.335416 7 H 1.094477 2.112073 4.423464 4.765948 3.405160 8 H 2.134462 1.081427 3.090879 3.538245 2.810390 9 H 4.529590 3.865153 1.081027 2.125801 4.747755 10 H 4.921867 4.747420 2.125801 1.081027 3.865471 11 H 2.799575 2.810390 3.538698 3.091038 1.081427 12 H 2.162710 3.405160 4.765694 4.423575 2.112073 13 H 3.480739 4.090165 4.600291 3.781644 1.080127 14 H 3.647835 3.916879 2.123682 1.082772 2.787748 15 H 3.100523 2.787889 1.082772 2.123682 3.916868 16 H 2.127312 1.080127 3.781488 4.600129 4.090164 6 7 8 9 10 6 C 0.000000 7 H 2.162710 0.000000 8 H 2.799575 3.097854 0.000000 9 H 4.921798 5.219657 3.467663 0.000000 10 H 4.529851 5.764488 4.202846 2.524055 0.000000 11 H 2.134462 3.859152 2.235029 4.203503 3.467852 12 H 1.094477 2.369705 3.859152 5.764242 5.220007 13 H 2.127312 4.289302 3.848311 5.464693 4.100606 14 H 3.100663 4.346656 3.732263 3.099684 1.805959 15 H 3.647536 3.596072 2.883063 1.805959 3.099684 16 H 3.480739 2.479595 1.804425 4.100147 5.464294 11 12 13 14 15 11 H 0.000000 12 H 3.097854 0.000000 13 H 1.804425 2.479595 0.000000 14 H 2.882835 3.596266 3.083794 0.000000 15 H 3.732645 4.346072 4.744250 2.514427 0.000000 16 H 3.848310 4.289303 5.169304 4.744367 3.084066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998336 2.0449937 1.5311785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707618544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.715144874289E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206750 0.000000487 0.000041116 2 6 0.000103426 0.000000211 -0.000040614 3 6 -0.000295504 0.000000795 0.000002550 4 6 -0.000295541 -0.000001679 0.000002454 5 6 0.000103629 0.000000124 -0.000040387 6 6 0.000206334 0.000000104 0.000040807 7 1 0.000025202 0.000000023 0.000009715 8 1 0.000001191 0.000000160 -0.000009373 9 1 -0.000055767 -0.000001097 -0.000051670 10 1 -0.000055776 0.000000916 -0.000051686 11 1 0.000001310 -0.000000150 -0.000009271 12 1 0.000025069 0.000000045 0.000009608 13 1 0.000009000 -0.000000017 -0.000003184 14 1 0.000005816 0.000001106 0.000051542 15 1 0.000005824 -0.000001074 0.000051557 16 1 0.000009036 0.000000046 -0.000003163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295541 RMS 0.000079952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000212 Magnitude of corrector gradient = 0.0005560222 Magnitude of analytic gradient = 0.0005539258 Magnitude of difference = 0.0000076855 Angle between gradients (degrees)= 0.7634 Pt 63 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854673304 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 = 10.71040 # 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 1.516075 0.736403 -0.222432 2 6 0 0.836445 1.506430 0.631101 3 6 0 -2.249446 0.660474 -0.422927 4 6 0 -2.247642 -0.666905 -0.422663 5 6 0 0.841005 -1.504178 0.630768 6 6 0 1.518199 -0.731907 -0.222673 7 1 0 2.138084 1.188136 -1.001530 8 1 0 0.204902 1.117670 1.418233 9 1 0 -3.022697 1.257864 0.041025 10 1 0 -3.019266 -1.266211 0.041526 11 1 0 0.208533 -1.117506 1.418180 12 1 0 2.141334 -1.181582 -1.002061 13 1 0 0.870875 -2.583492 0.600763 14 1 0 -1.468289 -1.259386 -0.886868 15 1 0 -1.471705 1.254888 -0.887366 16 1 0 0.863191 2.585836 0.601453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 C 3.771619 3.368878 0.000000 4 C 4.021807 3.917320 1.327381 0.000000 5 C 2.490757 3.010612 3.917510 3.369048 0.000000 6 C 1.468311 2.490757 4.021689 3.771708 1.335424 7 H 1.094509 2.112122 4.456863 4.796963 3.405196 8 H 2.134554 1.081461 3.102052 3.548039 2.810483 9 H 4.576219 3.911899 1.081685 2.126136 4.785903 10 H 4.964822 4.785566 2.126136 1.081685 3.912228 11 H 2.799688 2.810482 3.548599 3.102345 1.081460 12 H 2.162738 3.405196 4.796615 4.456872 2.112120 13 H 3.480752 4.090180 4.616023 3.800770 1.080144 14 H 3.651175 3.907143 2.123985 1.083472 2.774163 15 H 3.104480 2.774270 1.083472 2.123986 3.907148 16 H 2.127309 1.080144 3.800643 4.615888 4.090179 6 7 8 9 10 6 C 0.000000 7 H 2.162738 0.000000 8 H 2.799688 3.097968 0.000000 9 H 4.964722 5.265495 3.511944 0.000000 10 H 4.576448 5.806035 4.239513 2.524077 0.000000 11 H 2.134552 3.859294 2.235179 4.240258 3.512261 12 H 1.094509 2.369720 3.859294 5.805699 5.265741 13 H 2.127309 4.289328 3.848425 5.498111 4.145018 14 H 3.104593 4.359981 3.709913 3.100600 1.807621 15 H 3.650849 3.612211 2.854055 1.807621 3.100601 16 H 3.480752 2.479610 1.804435 4.144601 5.497750 11 12 13 14 15 11 H 0.000000 12 H 3.097966 0.000000 13 H 1.804434 2.479609 0.000000 14 H 2.853964 3.612299 3.072131 0.000000 15 H 3.710391 4.359311 4.736599 2.514277 0.000000 16 H 3.848424 4.289329 5.169334 4.736732 3.072417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094865 2.0176758 1.5144949 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998943399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 -0.000001 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642856414E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-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 0.000176345 0.000012077 0.000046396 2 6 0.000108688 -0.000013544 -0.000042665 3 6 -0.000274815 0.000218572 0.000001464 4 6 -0.000274212 -0.000219397 0.000001543 5 6 0.000108815 0.000013653 -0.000042266 6 6 0.000175952 -0.000011291 0.000045802 7 1 0.000015152 -0.000002153 0.000016719 8 1 0.000009187 0.000001600 -0.000015166 9 1 0.000229311 -0.000149635 -0.000214494 10 1 0.000228940 0.000150204 -0.000214582 11 1 0.000009134 -0.000001484 -0.000014782 12 1 0.000015175 0.000002080 0.000016320 13 1 0.000008628 0.000000875 -0.000002644 14 1 -0.000272660 0.000144030 0.000210440 15 1 -0.000272297 -0.000144719 0.000210505 16 1 0.000008657 -0.000000867 -0.000002590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274815 RMS 0.000134119 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543291963 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 1.515664 0.736403 -0.222616 2 6 0 0.836374 1.506433 0.631159 3 6 0 -2.248993 0.660475 -0.422811 4 6 0 -2.247189 -0.666905 -0.422546 5 6 0 0.840934 -1.504181 0.630825 6 6 0 1.517790 -0.731907 -0.222856 7 1 0 2.137346 1.188135 -1.001951 8 1 0 0.205192 1.117678 1.418560 9 1 0 -3.022939 1.257853 0.038478 10 1 0 -3.019508 -1.266201 0.038979 11 1 0 0.208818 -1.117514 1.418505 12 1 0 2.140601 -1.181583 -1.002479 13 1 0 0.870775 -2.583496 0.600789 14 1 0 -1.467163 -1.259381 -0.884140 15 1 0 -1.470579 1.254886 -0.884638 16 1 0 0.863090 2.585840 0.601478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 C 3.770741 3.368381 0.000000 4 C 4.020983 3.916893 1.327381 0.000000 5 C 2.490751 3.010618 3.917082 3.368549 0.000000 6 C 1.468312 2.490751 4.020866 3.770831 1.335407 7 H 1.094492 2.112081 4.455760 4.795938 3.405174 8 H 2.134518 1.081445 3.102048 3.548039 2.810488 9 H 4.575915 3.912462 1.081036 2.125800 4.786358 10 H 4.964539 4.786022 2.125800 1.081036 3.912791 11 H 2.799666 2.810487 3.548595 3.102336 1.081444 12 H 2.162730 3.405174 4.795595 4.455773 2.112081 13 H 3.480748 4.090187 4.615632 3.800294 1.080145 14 H 3.649387 3.905399 2.123660 1.082837 2.771706 15 H 3.102378 2.771814 1.082838 2.123660 3.905404 16 H 2.127299 1.080145 3.800166 4.615497 4.090187 6 7 8 9 10 6 C 0.000000 7 H 2.162730 0.000000 8 H 2.799666 3.097911 0.000000 9 H 4.964440 5.264588 3.513560 0.000000 10 H 4.576145 5.805208 4.240851 2.524056 0.000000 11 H 2.134518 3.859254 2.235195 4.241592 3.513871 12 H 1.094492 2.369721 3.859254 5.804876 5.264839 13 H 2.127299 4.289310 3.848434 5.498470 4.145504 14 H 3.102494 4.358520 3.708046 3.099698 1.806093 15 H 3.649063 3.610449 2.851624 1.806093 3.099699 16 H 3.480748 2.479575 1.804426 4.145086 5.498108 11 12 13 14 15 11 H 0.000000 12 H 3.097911 0.000000 13 H 1.804425 2.479574 0.000000 14 H 2.851528 3.610543 3.069894 0.000000 15 H 3.708521 4.357855 4.735147 2.514270 0.000000 16 H 3.848433 4.289311 5.169342 4.735279 3.070178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096201 2.0184575 1.5149148 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109077895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.714632798446E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185267 0.000000422 0.000035937 2 6 0.000105153 0.000000134 -0.000028180 3 6 -0.000277248 0.000000732 -0.000005071 4 6 -0.000277219 -0.000001556 -0.000005094 5 6 0.000105417 0.000000198 -0.000027914 6 6 0.000184720 0.000000108 0.000035510 7 1 0.000021606 0.000000028 0.000007905 8 1 0.000003105 0.000000135 -0.000006971 9 1 -0.000047642 -0.000000996 -0.000045620 10 1 -0.000047641 0.000000839 -0.000045624 11 1 0.000003259 -0.000000121 -0.000006839 12 1 0.000021431 0.000000030 0.000007762 13 1 0.000009036 -0.000000007 -0.000002233 14 1 0.000000838 0.000000963 0.000044316 15 1 0.000000835 -0.000000945 0.000044318 16 1 0.000009083 0.000000035 -0.000002201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277248 RMS 0.000073949 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 = 0.0005138005 Magnitude of analytic gradient = 0.0005123339 Magnitude of difference = 0.0000065047 Angle between gradients (degrees)= 0.7077 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 = 0.847993394 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 = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.97144 # 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 1.527560 0.736426 -0.220259 2 6 0 0.843324 1.506437 0.629580 3 6 0 -2.266990 0.660444 -0.423419 4 6 0 -2.265181 -0.666927 -0.423153 5 6 0 0.847906 -1.504164 0.629266 6 6 0 1.529642 -0.731896 -0.220534 7 1 0 2.153723 1.188170 -0.996029 8 1 0 0.207859 1.117751 1.413593 9 1 0 -3.058219 1.257801 0.009071 10 1 0 -3.054779 -1.266264 0.009576 11 1 0 0.211633 -1.117575 1.413660 12 1 0 2.156811 -1.181573 -0.996692 13 1 0 0.877887 -2.583494 0.599322 14 1 0 -1.468014 -1.259318 -0.856157 15 1 0 -1.471441 1.254833 -0.856661 16 1 0 0.870245 2.585859 0.600044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335411 0.000000 3 C 3.800744 3.390953 0.000000 4 C 4.049129 3.936313 1.327372 0.000000 5 C 2.490756 3.010604 3.936527 3.391144 0.000000 6 C 1.468323 2.490755 4.048973 3.800783 1.335411 7 H 1.094519 2.112118 4.488772 4.826622 3.405203 8 H 2.134595 1.081467 3.115866 3.560146 2.810563 9 H 4.621016 3.958395 1.081631 2.126100 4.823992 10 H 5.006139 4.823639 2.126100 1.081631 3.958732 11 H 2.799763 2.810562 3.560869 3.116340 1.081465 12 H 2.162758 3.405203 4.826145 4.488632 2.112117 13 H 3.480755 4.090189 4.632427 3.820675 1.080161 14 H 3.655247 3.898603 2.123938 1.083464 2.762230 15 H 3.109302 2.762310 1.083464 2.123938 3.898642 16 H 2.127290 1.080162 3.820594 4.632326 4.090188 6 7 8 9 10 6 C 0.000000 7 H 2.162758 0.000000 8 H 2.799764 3.098003 0.000000 9 H 5.006004 5.308428 3.558028 0.000000 10 H 4.621192 5.844996 4.277803 2.524067 0.000000 11 H 2.134593 3.859375 2.235329 4.278693 3.558513 12 H 1.094518 2.369745 3.859375 5.844539 5.308523 13 H 2.127290 4.289330 3.848530 5.531443 4.189124 14 H 3.109362 4.373413 3.689279 3.100525 1.807586 15 H 3.654894 3.628454 2.827171 1.807585 3.100525 16 H 3.480755 2.479576 1.804428 4.188773 5.531123 11 12 13 14 15 11 H 0.000000 12 H 3.098001 0.000000 13 H 1.804427 2.479575 0.000000 14 H 2.827256 3.628381 3.061881 0.000000 15 H 3.689907 4.372630 4.729902 2.514154 0.000000 16 H 3.848528 4.289331 5.169359 4.730050 3.062207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182157 1.9907234 1.4981002 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321632388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 -0.000001 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181660712E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156559 0.000008706 0.000038081 2 6 0.000104970 -0.000009787 -0.000029080 3 6 -0.000252555 0.000197200 -0.000004904 4 6 -0.000251848 -0.000197950 -0.000004771 5 6 0.000105177 0.000009811 -0.000028593 6 6 0.000155999 -0.000007907 0.000037281 7 1 0.000013527 -0.000001549 0.000012661 8 1 0.000008680 0.000001117 -0.000010903 9 1 0.000215205 -0.000134832 -0.000182465 10 1 0.000214814 0.000135283 -0.000182485 11 1 0.000008628 -0.000000987 -0.000010416 12 1 0.000013543 0.000001447 0.000012148 13 1 0.000008397 0.000000647 -0.000001852 14 1 -0.000254962 0.000129984 0.000178540 15 1 -0.000254569 -0.000130537 0.000178532 16 1 0.000008436 -0.000000644 -0.000001775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254962 RMS 0.000121220 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 = 0.580027343 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 1.527194 0.736425 -0.220428 2 6 0 0.843253 1.506441 0.629625 3 6 0 -2.266577 0.660445 -0.423305 4 6 0 -2.264768 -0.666926 -0.423039 5 6 0 0.847833 -1.504168 0.629311 6 6 0 1.529278 -0.731897 -0.220702 7 1 0 2.153072 1.188169 -0.996411 8 1 0 0.208103 1.117760 1.413882 9 1 0 -3.058415 1.257791 0.006615 10 1 0 -3.054976 -1.266256 0.007121 11 1 0 0.211871 -1.117585 1.413944 12 1 0 2.156167 -1.181574 -0.997070 13 1 0 0.877788 -2.583499 0.599337 14 1 0 -1.467013 -1.259315 -0.853521 15 1 0 -1.470439 1.254833 -0.854025 16 1 0 0.870145 2.585864 0.600057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 3.799952 3.390488 0.000000 4 C 4.048386 3.935914 1.327372 0.000000 5 C 2.490752 3.010613 3.936127 3.390678 0.000000 6 C 1.468324 2.490752 4.048231 3.799993 1.335399 7 H 1.094507 2.112088 4.487788 4.825707 3.405187 8 H 2.134569 1.081456 3.115835 3.560123 2.810572 9 H 4.620734 3.958911 1.081046 2.125797 4.824411 10 H 5.005876 4.824059 2.125797 1.081046 3.959247 11 H 2.799750 2.810571 3.560839 3.116302 1.081455 12 H 2.162752 3.405188 4.825236 4.487654 2.112088 13 H 3.480753 4.090198 4.632062 3.820231 1.080162 14 H 3.653637 3.896980 2.123644 1.082891 2.759937 15 H 3.107410 2.760017 1.082891 2.123645 3.897019 16 H 2.127283 1.080162 3.820149 4.631960 4.090197 6 7 8 9 10 6 C 0.000000 7 H 2.162752 0.000000 8 H 2.799750 3.097963 0.000000 9 H 5.005742 5.307590 3.559514 0.000000 10 H 4.620911 5.844231 4.279040 2.524049 0.000000 11 H 2.134569 3.859349 2.235348 4.279924 3.559992 12 H 1.094507 2.369745 3.859349 5.843778 5.307690 13 H 2.127283 4.289317 3.848543 5.531774 4.189568 14 H 3.107473 4.372140 3.687494 3.099712 1.806205 15 H 3.653286 3.626921 2.824835 1.806205 3.099712 16 H 3.480753 2.479549 1.804422 4.189217 5.531453 11 12 13 14 15 11 H 0.000000 12 H 3.097962 0.000000 13 H 1.804421 2.479548 0.000000 14 H 2.824913 3.626855 3.059796 0.000000 15 H 3.688118 4.371363 4.728554 2.514151 0.000000 16 H 3.848541 4.289318 5.169369 4.728699 3.060120 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183452 1.9914219 1.4984754 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1421358812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.714173360220E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163098 0.000000360 0.000030478 2 6 0.000103421 0.000000066 -0.000017745 3 6 -0.000254907 0.000000683 -0.000010450 4 6 -0.000254789 -0.000001427 -0.000010358 5 6 0.000103779 0.000000245 -0.000017426 6 6 0.000162367 0.000000107 0.000029884 7 1 0.000018181 0.000000031 0.000006221 8 1 0.000004491 0.000000112 -0.000004895 9 1 -0.000040553 -0.000000902 -0.000040244 10 1 -0.000040538 0.000000765 -0.000040229 11 1 0.000004698 -0.000000096 -0.000004721 12 1 0.000017946 0.000000019 0.000006026 13 1 0.000008805 0.000000000 -0.000001431 14 1 -0.000002424 0.000000847 0.000038143 15 1 -0.000002441 -0.000000836 0.000038127 16 1 0.000008867 0.000000026 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254907 RMS 0.000067301 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 = 0.0004673059 Magnitude of analytic gradient = 0.0004662720 Magnitude of difference = 0.0000056000 Angle between gradients (degrees)= 0.6756 Pt 65 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860352982 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 = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 11.23254 # 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 1.538836 0.736447 -0.218212 2 6 0 0.850811 1.506440 0.628560 3 6 0 -2.284945 0.660415 -0.424296 4 6 0 -2.283123 -0.666949 -0.424017 5 6 0 0.855425 -1.504145 0.628273 6 6 0 1.540853 -0.731886 -0.218541 7 1 0 2.168403 1.188207 -0.991227 8 1 0 0.212175 1.117827 1.410031 9 1 0 -3.092288 1.257735 -0.022723 10 1 0 -3.088824 -1.266314 -0.022193 11 1 0 0.216170 -1.117639 1.410279 12 1 0 2.171241 -1.181568 -0.992096 13 1 0 0.885452 -2.583491 0.598332 14 1 0 -1.469976 -1.259266 -0.826327 15 1 0 -1.473428 1.254792 -0.826858 16 1 0 0.877875 2.585878 0.599107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 C 3.830085 3.414268 0.000000 4 C 4.076671 3.956398 1.327365 0.000000 5 C 2.490752 3.010589 3.956658 3.414483 0.000000 6 C 1.468335 2.490752 4.076465 3.830043 1.335399 7 H 1.094529 2.112116 4.520208 4.855864 3.405210 8 H 2.134633 1.081468 3.132026 3.574307 2.810632 9 H 4.664469 4.004254 1.081599 2.126075 4.861709 10 H 5.046258 4.861313 2.126074 1.081598 4.004593 11 H 2.799833 2.810631 3.575292 3.132767 1.081466 12 H 2.162780 3.405210 4.855192 4.519835 2.112114 13 H 3.480753 4.090189 4.649743 3.841640 1.080178 14 H 3.661369 3.892541 2.123906 1.083467 2.753782 15 H 3.116547 2.753844 1.083466 2.123906 3.892646 16 H 2.127269 1.080178 3.841638 4.649685 4.090188 6 7 8 9 10 6 C 0.000000 7 H 2.162780 0.000000 8 H 2.799834 3.098035 0.000000 9 H 5.046081 5.349552 3.604418 0.000000 10 H 4.664555 5.882358 4.316478 2.524052 0.000000 11 H 2.134631 3.859452 2.235469 4.317614 3.605144 12 H 1.094528 2.369777 3.859453 5.881720 5.349409 13 H 2.127269 4.289331 3.848624 5.564453 4.232597 14 H 3.116508 4.388065 3.671716 3.100479 1.807582 15 H 3.660987 3.646147 2.804226 1.807581 3.100478 16 H 3.480753 2.479538 1.804418 4.232354 5.564179 11 12 13 14 15 11 H 0.000000 12 H 3.098032 0.000000 13 H 1.804416 2.479537 0.000000 14 H 2.804559 3.645817 3.054712 0.000000 15 H 3.672594 4.387114 4.725240 2.514060 0.000000 16 H 3.848621 4.289332 5.169374 4.725398 3.055125 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259123 1.9635746 1.4816806 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9577833737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 -0.000001 0.000199 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771956054E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136466 0.000005856 0.000030190 2 6 0.000098549 -0.000006591 -0.000017987 3 6 -0.000227290 0.000182809 -0.000008990 4 6 -0.000226371 -0.000183464 -0.000008770 5 6 0.000098891 0.000006493 -0.000017361 6 6 0.000135653 -0.000005024 0.000029079 7 1 0.000011874 -0.000001056 0.000009184 8 1 0.000007981 0.000000728 -0.000007382 9 1 0.000207659 -0.000124852 -0.000158264 10 1 0.000207184 0.000125139 -0.000158190 11 1 0.000007948 -0.000000582 -0.000006752 12 1 0.000011867 0.000000916 0.000008508 13 1 0.000007934 0.000000444 -0.000001208 14 1 -0.000243409 0.000120651 0.000154575 15 1 -0.000242923 -0.000121019 0.000154468 16 1 0.000007988 -0.000000448 -0.000001099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243409 RMS 0.000111108 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 = 0.575344939 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 1.538495 0.736447 -0.218373 2 6 0 0.850737 1.506445 0.628599 3 6 0 -2.284553 0.660416 -0.424182 4 6 0 -2.282731 -0.666949 -0.423904 5 6 0 0.855349 -1.504150 0.628311 6 6 0 1.540514 -0.731887 -0.218700 7 1 0 2.167803 1.188205 -0.991588 8 1 0 0.212388 1.117838 1.410297 9 1 0 -3.092432 1.257727 -0.025140 10 1 0 -3.088969 -1.266307 -0.024611 11 1 0 0.216374 -1.117649 1.410540 12 1 0 2.170651 -1.181568 -0.992451 13 1 0 0.885353 -2.583496 0.598341 14 1 0 -1.469066 -1.259263 -0.823727 15 1 0 -1.472518 1.254794 -0.824258 16 1 0 0.877774 2.585883 0.599114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335391 0.000000 3 C 3.829339 3.413818 0.000000 4 C 4.075970 3.956011 1.327366 0.000000 5 C 2.490751 3.010599 3.956270 3.414032 0.000000 6 C 1.468335 2.490750 4.075766 3.829299 1.335392 7 H 1.094521 2.112095 4.519290 4.855010 3.405200 8 H 2.134616 1.081460 3.131975 3.574266 2.810645 9 H 4.664179 4.004724 1.081057 2.125795 4.862092 10 H 5.045988 4.861699 2.125794 1.081057 4.005062 11 H 2.799828 2.810644 3.575242 3.132705 1.081459 12 H 2.162776 3.405201 4.854346 4.518926 2.112095 13 H 3.480753 4.090200 4.649390 3.841211 1.080179 14 H 3.659882 3.891000 2.123634 1.082934 2.751598 15 H 3.114800 2.751660 1.082934 2.123635 3.891105 16 H 2.127264 1.080179 3.841207 4.649330 4.090199 6 7 8 9 10 6 C 0.000000 7 H 2.162776 0.000000 8 H 2.799828 3.098008 0.000000 9 H 5.045812 5.348732 3.605813 0.000000 10 H 4.664267 5.881609 4.317646 2.524036 0.000000 11 H 2.134616 3.859438 2.235491 4.318772 3.606529 12 H 1.094521 2.369775 3.859438 5.880977 5.348597 13 H 2.127264 4.289322 3.848640 5.564755 4.233000 14 H 3.114764 4.386923 3.669982 3.099725 1.806301 15 H 3.659503 3.644773 2.801946 1.806300 3.099726 16 H 3.480753 2.479518 1.804415 4.232757 5.564481 11 12 13 14 15 11 H 0.000000 12 H 3.098007 0.000000 13 H 1.804414 2.479518 0.000000 14 H 2.802269 3.644453 3.052730 0.000000 15 H 3.670854 4.385981 4.723962 2.514060 0.000000 16 H 3.848638 4.289324 5.169385 4.724117 3.053139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260326 1.9642237 1.4820309 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9670917833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computation TS\Excercise_1\Ex_1_IRC_4.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) = 0.713764709372E-01 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140955 0.000000305 0.000025029 2 6 0.000098754 0.000000020 -0.000009346 3 6 -0.000229664 0.000000708 -0.000013799 4 6 -0.000229424 -0.000001352 -0.000013543 5 6 0.000099269 0.000000252 -0.000008937 6 6 0.000139943 0.000000097 0.000024179 7 1 0.000014999 0.000000030 0.000004711 8 1 0.000005389 0.000000094 -0.000003165 9 1 -0.000034288 -0.000000858 -0.000035688 10 1 -0.000034253 0.000000737 -0.000035647 11 1 0.000005679 -0.000000080 -0.000002924 12 1 0.000014672 0.000000012 0.000004435 13 1 0.000008345 0.000000004 -0.000000787 14 1 -0.000004383 0.000000795 0.000033120 15 1 -0.000004420 -0.000000782 0.000033076 16 1 0.000008429 0.000000019 -0.000000714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229664 RMS 0.000060212 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 = 0.0004179549 Magnitude of analytic gradient = 0.0004171616 Magnitude of difference = 0.0000051525 Angle between gradients (degrees)= 0.6986 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 = 0.867833967 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 = 11.49370 # 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 -11.49370 2 -0.04144 -11.23254 3 -0.04140 -10.97144 4 -0.04135 -10.71040 5 -0.04129 -10.44940 6 -0.04123 -10.18839 7 -0.04116 -9.92732 8 -0.04109 -9.66617 9 -0.04102 -9.40496 10 -0.04094 -9.14373 11 -0.04086 -8.88252 12 -0.04078 -8.62136 13 -0.04069 -8.36025 14 -0.04060 -8.09914 15 -0.04049 -7.83802 16 -0.04037 -7.57685 17 -0.04024 -7.31565 18 -0.04008 -7.05441 19 -0.03989 -6.79315 20 -0.03967 -6.53188 21 -0.03941 -6.27059 22 -0.03910 -6.00930 23 -0.03874 -5.74800 24 -0.03832 -5.48671 25 -0.03782 -5.22541 26 -0.03724 -4.96412 27 -0.03657 -4.70282 28 -0.03578 -4.44153 29 -0.03487 -4.18023 30 -0.03382 -3.91893 31 -0.03261 -3.65763 32 -0.03122 -3.39632 33 -0.02965 -3.13501 34 -0.02788 -2.87369 35 -0.02590 -2.61238 36 -0.02368 -2.35107 37 -0.02125 -2.08977 38 -0.01858 -1.82847 39 -0.01570 -1.56719 40 -0.01264 -1.30593 41 -0.00946 -1.04470 42 -0.00628 -0.78349 43 -0.00332 -0.52231 44 -0.00099 -0.26115 45 0.00000 0.00000 46 -0.00131 0.26129 47 -0.00557 0.52255 48 -0.01249 0.78383 49 -0.02126 1.04509 50 -0.03114 1.30636 51 -0.04158 1.56762 52 -0.05222 1.82889 53 -0.06274 2.09017 54 -0.07290 2.35146 55 -0.08243 2.61274 56 -0.09109 2.87403 57 -0.09858 3.13531 58 -0.10460 3.39653 59 -0.10886 3.65747 60 -0.11120 3.91539 61 -0.11226 4.16575 62 -0.11300 4.42638 63 -0.11358 4.68765 64 -0.11401 4.94897 65 -0.11432 5.21029 66 -0.11452 5.47163 67 -0.11462 5.73298 -------------------------------------------------------------------------- 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 1.538495 0.736447 -0.218373 2 6 0 0.850737 1.506445 0.628599 3 6 0 -2.284553 0.660416 -0.424182 4 6 0 -2.282731 -0.666949 -0.423904 5 6 0 0.855349 -1.504150 0.628311 6 6 0 1.540514 -0.731887 -0.218700 7 1 0 2.167803 1.188205 -0.991588 8 1 0 0.212388 1.117838 1.410297 9 1 0 -3.092432 1.257727 -0.025140 10 1 0 -3.088969 -1.266307 -0.024611 11 1 0 0.216374 -1.117649 1.410540 12 1 0 2.170651 -1.181568 -0.992451 13 1 0 0.885353 -2.583496 0.598341 14 1 0 -1.469066 -1.259263 -0.823727 15 1 0 -1.472518 1.254794 -0.824258 16 1 0 0.877774 2.585883 0.599114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335391 0.000000 3 C 3.829339 3.413818 0.000000 4 C 4.075970 3.956011 1.327366 0.000000 5 C 2.490751 3.010599 3.956270 3.414032 0.000000 6 C 1.468335 2.490750 4.075766 3.829299 1.335392 7 H 1.094521 2.112095 4.519290 4.855010 3.405200 8 H 2.134616 1.081460 3.131975 3.574266 2.810645 9 H 4.664179 4.004724 1.081057 2.125795 4.862092 10 H 5.045988 4.861699 2.125794 1.081057 4.005062 11 H 2.799828 2.810644 3.575242 3.132705 1.081459 12 H 2.162776 3.405201 4.854346 4.518926 2.112095 13 H 3.480753 4.090200 4.649390 3.841211 1.080179 14 H 3.659882 3.891000 2.123634 1.082934 2.751598 15 H 3.114800 2.751660 1.082934 2.123635 3.891105 16 H 2.127264 1.080179 3.841207 4.649330 4.090199 6 7 8 9 10 6 C 0.000000 7 H 2.162776 0.000000 8 H 2.799828 3.098008 0.000000 9 H 5.045812 5.348732 3.605813 0.000000 10 H 4.664267 5.881609 4.317646 2.524036 0.000000 11 H 2.134616 3.859438 2.235491 4.318772 3.606529 12 H 1.094521 2.369775 3.859438 5.880977 5.348597 13 H 2.127264 4.289322 3.848640 5.564755 4.233000 14 H 3.114764 4.386923 3.669982 3.099725 1.806301 15 H 3.659503 3.644773 2.801946 1.806300 3.099726 16 H 3.480753 2.479518 1.804415 4.232757 5.564481 11 12 13 14 15 11 H 0.000000 12 H 3.098007 0.000000 13 H 1.804414 2.479518 0.000000 14 H 2.802269 3.644453 3.052730 0.000000 15 H 3.670854 4.385981 4.723962 2.514060 0.000000 16 H 3.848638 4.289324 5.169385 4.724117 3.053139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260326 1.9642237 1.4820309 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 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 0.49951 -0.07297 0.32680 -0.29069 0.03017 2 1PX -0.06111 -0.00091 -0.06833 -0.15438 0.00612 3 1PY -0.05627 0.01111 0.22276 0.22167 0.01840 4 1PZ 0.07401 -0.00768 0.08349 0.18962 0.00145 5 2 C 1S 0.36985 -0.03664 0.47502 0.36557 0.00410 6 1PX 0.06570 -0.02045 0.06620 -0.08810 0.02686 7 1PY -0.11109 0.01426 -0.01977 0.09079 -0.00639 8 1PZ -0.08308 0.01210 -0.08266 0.10784 -0.01288 9 3 C 1S 0.07334 0.59535 0.01436 -0.02059 -0.44376 10 1PX 0.00920 -0.00134 0.00512 0.01369 0.00164 11 1PY -0.01894 -0.18299 0.01089 0.01313 -0.32416 12 1PZ 0.00007 0.00076 -0.00043 0.00121 -0.00090 13 4 C 1S 0.07334 0.59535 -0.01439 -0.02059 0.44376 14 1PX 0.00915 -0.00184 -0.00515 0.01372 -0.00075 15 1PY 0.01897 0.18298 0.01086 -0.01308 -0.32416 16 1PZ 0.00006 0.00068 0.00043 0.00121 0.00104 17 5 C 1S 0.36986 -0.03666 -0.47502 0.36556 -0.00409 18 1PX 0.06535 -0.02040 -0.06611 -0.08781 -0.02682 19 1PY 0.11131 -0.01433 -0.01999 -0.09108 -0.00648 20 1PZ -0.08307 0.01210 0.08268 0.10783 0.01289 21 6 C 1S 0.49951 -0.07298 -0.32680 -0.29069 -0.03017 22 1PX -0.06123 -0.00088 0.06765 -0.15370 -0.00616 23 1PY 0.05607 -0.01110 0.22298 -0.22218 0.01837 24 1PZ 0.07406 -0.00770 -0.08344 0.18958 -0.00144 25 7 H 1S 0.17748 -0.02868 0.14405 -0.20639 0.01941 26 8 H 1S 0.15105 -0.00531 0.16745 0.23257 -0.01436 27 9 H 1S 0.02616 0.22913 0.00770 -0.01074 -0.31488 28 10 H 1S 0.02616 0.22913 -0.00771 -0.01074 0.31488 29 11 H 1S 0.15105 -0.00534 -0.16745 0.23257 0.01435 30 12 H 1S 0.17748 -0.02868 -0.14404 -0.20639 -0.01941 31 13 H 1S 0.12372 -0.01017 -0.21239 0.21837 0.00272 32 14 H 1S 0.04037 0.22583 -0.01960 0.00583 0.30988 33 15 H 1S 0.04037 0.22583 0.01958 0.00583 -0.30988 34 16 H 1S 0.12372 -0.01016 0.21239 0.21837 -0.00271 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 -0.00462 -0.01041 -0.00021 2 1PX 0.08753 0.19371 0.00643 0.19536 -0.03811 3 1PY 0.16485 0.30669 -0.00610 -0.29684 0.02591 4 1PZ -0.10848 -0.23632 -0.05700 -0.23906 -0.00191 5 2 C 1S -0.23732 0.05450 -0.01204 0.01604 -0.01084 6 1PX 0.20613 0.08792 -0.04059 -0.27968 0.00131 7 1PY -0.13571 0.36339 0.02515 0.11634 -0.01236 8 1PZ -0.25472 -0.10562 -0.00083 0.34527 -0.05076 9 3 C 1S 0.02863 0.00433 0.00075 -0.00653 -0.00168 10 1PX -0.00689 -0.03101 0.49865 -0.03010 0.00586 11 1PY 0.02050 -0.00089 -0.00512 0.05556 0.61015 12 1PZ 0.00009 0.00623 -0.24617 0.03326 -0.00394 13 4 C 1S -0.02862 0.00432 0.00075 -0.00653 -0.00168 14 1PX 0.00681 -0.03101 0.49863 -0.02996 0.00753 15 1PY 0.02052 0.00082 0.00638 -0.05563 -0.61013 16 1PZ -0.00010 0.00623 -0.24617 0.03328 -0.00369 17 5 C 1S 0.23732 0.05450 -0.01203 0.01604 -0.01087 18 1PX -0.20558 0.08890 -0.04052 -0.27914 0.00126 19 1PY -0.13638 -0.36310 -0.02533 -0.11725 0.01197 20 1PZ 0.25480 -0.10580 -0.00081 0.34540 -0.05077 21 6 C 1S -0.30567 -0.01049 -0.00464 -0.01041 -0.00025 22 1PX -0.08787 0.19449 0.00641 0.19448 -0.03789 23 1PY 0.16457 -0.30605 0.00615 0.29749 -0.02603 24 1PZ 0.10864 -0.23650 -0.05702 -0.23898 -0.00210 25 7 H 1S 0.26381 0.26117 0.02701 0.11401 -0.00764 26 8 H 1S -0.26025 -0.14080 0.00849 0.27945 -0.02748 27 9 H 1S 0.02380 0.01768 -0.30532 0.04287 0.24458 28 10 H 1S -0.02379 0.01766 -0.30532 0.04288 0.24458 29 11 H 1S 0.26025 -0.14080 0.00847 0.27945 -0.02760 30 12 H 1S -0.26381 0.26117 0.02702 0.11401 -0.00751 31 13 H 1S 0.19625 0.26262 0.01175 0.08464 -0.01242 32 14 H 1S -0.01254 -0.01483 0.30131 -0.00137 0.24881 33 15 H 1S 0.01253 -0.01483 0.30131 -0.00137 0.24881 34 16 H 1S -0.19625 0.26262 0.01170 0.08464 -0.01270 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 -0.04869 -0.08272 -0.05115 0.00713 -0.00367 2 1PX 0.18311 -0.22231 0.06985 0.03977 0.43385 3 1PY 0.01430 0.00471 0.42060 0.00062 0.02560 4 1PZ -0.22458 0.27658 -0.13536 0.00342 0.34158 5 2 C 1S -0.04195 0.03545 0.00241 0.00780 -0.00043 6 1PX 0.02178 0.25011 -0.09561 0.01830 0.33156 7 1PY 0.49524 0.11232 -0.32672 -0.01073 -0.02065 8 1PZ -0.02530 -0.30241 0.07789 0.05940 0.27851 9 3 C 1S 0.00138 0.00415 -0.00352 -0.00230 0.01226 10 1PX -0.00413 -0.03644 0.01036 -0.44927 0.01609 11 1PY 0.00150 0.00284 -0.00468 -0.00231 0.03791 12 1PZ 0.00012 0.01400 0.03650 0.22259 -0.05642 13 4 C 1S -0.00136 -0.00416 -0.00352 0.00230 0.01226 14 1PX 0.00420 0.03637 0.00954 0.44931 0.01592 15 1PY 0.00098 0.00299 0.00472 -0.00118 -0.03788 16 1PZ -0.00019 -0.01401 0.03689 -0.22255 -0.05627 17 5 C 1S 0.04194 -0.03545 0.00243 -0.00781 -0.00055 18 1PX -0.02300 -0.25072 -0.09640 -0.01824 0.33132 19 1PY 0.49518 0.11151 0.32643 -0.01016 0.02138 20 1PZ 0.02560 0.30223 0.07816 -0.05905 0.27880 21 6 C 1S 0.04869 0.08272 -0.05114 -0.00722 -0.00355 22 1PX -0.18283 0.22148 0.07100 -0.03932 0.43454 23 1PY 0.01367 0.00542 -0.42035 -0.00024 -0.02456 24 1PZ 0.22486 -0.27724 -0.13552 -0.00340 0.34083 25 7 H 1S 0.16873 -0.31505 0.23523 0.02158 0.01419 26 8 H 1S -0.15318 -0.28756 0.20852 0.02871 0.01183 27 9 H 1S 0.00355 0.02946 0.00069 0.34665 -0.00147 28 10 H 1S -0.00338 -0.02946 0.00131 -0.34665 -0.00126 29 11 H 1S 0.15315 0.28756 0.20855 -0.02832 0.01217 30 12 H 1S -0.16873 0.31506 0.23522 -0.02115 0.01479 31 13 H 1S -0.33669 -0.11974 -0.27382 0.00658 -0.01654 32 14 H 1S 0.00138 0.02501 -0.00678 0.34853 0.02856 33 15 H 1S -0.00112 -0.02505 -0.00616 -0.34852 0.02878 34 16 H 1S 0.33667 0.11973 -0.27382 -0.00708 -0.01651 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 0.00262 0.00006 0.00034 -0.00017 0.00123 2 1PX 0.02540 -0.32865 -0.33896 0.02301 -0.43808 3 1PY -0.01211 -0.00005 0.00049 0.00078 -0.00058 4 1PZ 0.03131 -0.26732 -0.27530 0.01896 -0.35582 5 2 C 1S -0.00809 0.00069 -0.00041 -0.00461 -0.00068 6 1PX 0.03139 -0.43671 0.43106 -0.00818 0.32911 7 1PY 0.01785 0.00112 -0.00095 0.00197 -0.00069 8 1PZ -0.00185 -0.35461 0.35108 -0.01406 0.26825 9 3 C 1S 0.00086 -0.01344 0.00671 -0.00032 0.00602 10 1PX 0.31455 -0.04049 0.01151 0.31243 0.02064 11 1PY 0.00210 -0.00936 0.00706 0.00013 0.00405 12 1PZ 0.63033 0.02644 0.00112 0.63341 0.02660 13 4 C 1S 0.00086 0.01345 0.00671 0.00032 -0.00602 14 1PX 0.31455 0.04051 0.01154 -0.31242 -0.02065 15 1PY -0.00097 -0.00927 -0.00703 -0.00100 0.00399 16 1PZ 0.63033 -0.02647 0.00114 -0.63341 -0.02660 17 5 C 1S -0.00808 -0.00066 -0.00038 0.00460 0.00074 18 1PX 0.03142 0.43693 0.43129 0.00820 -0.32921 19 1PY -0.01775 0.00221 0.00202 0.00198 -0.00144 20 1PZ -0.00182 0.35434 0.35080 0.01406 -0.26812 21 6 C 1S 0.00263 -0.00007 0.00032 0.00018 -0.00124 22 1PX 0.02542 0.32874 -0.33911 -0.02303 0.43830 23 1PY 0.01217 0.00076 -0.00130 0.00072 0.00049 24 1PZ 0.03128 0.26720 -0.27512 -0.01895 0.35556 25 7 H 1S -0.01031 -0.00033 -0.00003 -0.00105 -0.00082 26 8 H 1S -0.01801 0.00072 -0.00039 0.00096 -0.00045 27 9 H 1S -0.00092 0.02568 0.00073 -0.00059 -0.00279 28 10 H 1S -0.00092 -0.02568 0.00073 0.00059 0.00278 29 11 H 1S -0.01798 -0.00072 -0.00038 -0.00096 0.00045 30 12 H 1S -0.01027 0.00025 -0.00011 0.00105 0.00072 31 13 H 1S 0.01235 0.00019 0.00091 -0.00064 -0.00118 32 14 H 1S 0.00206 0.02824 -0.00304 -0.00097 0.00290 33 15 H 1S 0.00206 -0.02824 -0.00304 0.00097 -0.00290 34 16 H 1S 0.01237 -0.00021 0.00092 0.00064 0.00117 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 -0.27561 -0.02254 0.00697 0.37244 0.05973 2 1PX 0.01427 -0.25547 -0.00397 0.12667 -0.05834 3 1PY 0.58449 0.01478 0.00372 0.02148 0.03640 4 1PZ -0.01916 0.31428 0.00416 -0.15441 0.07302 5 2 C 1S 0.01078 -0.09656 0.00392 -0.13919 -0.03078 6 1PX 0.00361 -0.20165 -0.01265 0.02835 -0.07852 7 1PY 0.14219 0.02386 0.01077 0.17566 0.03578 8 1PZ -0.00260 0.24719 -0.00078 -0.03508 0.08482 9 3 C 1S 0.00070 0.00046 -0.01227 -0.00169 -0.05296 10 1PX 0.00024 -0.00230 0.38670 -0.00009 -0.00753 11 1PY 0.00064 -0.00008 -0.01110 0.01911 0.57271 12 1PZ -0.00124 0.00321 -0.19056 -0.00288 0.00429 13 4 C 1S -0.00070 0.00046 -0.01226 0.00168 0.05296 14 1PX -0.00025 -0.00230 0.38667 0.00003 0.00596 15 1PY 0.00064 0.00008 0.01207 0.01912 0.57273 16 1PZ 0.00124 0.00321 -0.19056 0.00287 -0.00453 17 5 C 1S -0.01078 -0.09655 0.00392 0.13922 0.03077 18 1PX -0.00400 -0.20150 -0.01263 -0.02879 0.07838 19 1PY 0.14218 -0.02453 -0.01081 0.17566 0.03606 20 1PZ 0.00267 0.24727 -0.00078 0.03517 -0.08486 21 6 C 1S 0.27561 -0.02254 0.00697 -0.37250 -0.05974 22 1PX -0.01588 -0.25517 -0.00396 -0.12664 0.05821 23 1PY 0.58444 -0.01562 -0.00373 0.02110 0.03660 24 1PZ 0.01942 0.31450 0.00417 0.15444 -0.07302 25 7 H 1S -0.05690 0.40063 0.00010 -0.45727 0.02030 26 8 H 1S 0.09147 -0.23751 -0.00122 0.23445 -0.06941 27 9 H 1S -0.00048 -0.00294 0.40622 -0.00845 -0.26437 28 10 H 1S 0.00048 -0.00294 0.40621 0.00845 0.26438 29 11 H 1S -0.09147 -0.23752 -0.00124 -0.23449 0.06941 30 12 H 1S 0.05690 0.40064 0.00011 0.45728 -0.02029 31 13 H 1S 0.22332 0.08131 -0.00869 0.06340 -0.00053 32 14 H 1S 0.00133 0.00360 -0.38523 0.01018 0.25451 33 15 H 1S -0.00133 0.00360 -0.38523 -0.01017 -0.25451 34 16 H 1S -0.22332 0.08131 -0.00868 -0.06333 0.00055 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S -0.26243 -0.25873 -0.05487 0.04510 -0.29540 2 1PX 0.20401 0.09909 0.08364 -0.08045 -0.06521 3 1PY -0.14834 -0.15994 -0.06665 -0.23891 -0.23816 4 1PZ -0.25207 -0.12200 -0.10324 0.09821 0.07927 5 2 C 1S 0.15720 0.10592 0.43885 0.19616 0.10575 6 1PX 0.26293 0.05893 -0.09101 0.04511 0.20383 7 1PY -0.14476 -0.44950 0.05170 0.37582 0.14136 8 1PZ -0.32532 -0.07431 0.11179 -0.05393 -0.24850 9 3 C 1S -0.01781 -0.00387 0.02470 0.02376 -0.01405 10 1PX -0.00450 0.00864 -0.00010 0.00602 -0.00090 11 1PY 0.15511 -0.00336 0.01869 -0.01381 -0.01067 12 1PZ -0.00013 -0.00315 0.00481 -0.00236 -0.00156 13 4 C 1S 0.01781 -0.00387 0.02475 -0.02376 -0.01406 14 1PX 0.00406 0.00863 -0.00003 -0.00597 -0.00093 15 1PY 0.15512 0.00342 -0.01866 -0.01383 0.01067 16 1PZ 0.00007 -0.00316 0.00481 0.00237 -0.00156 17 5 C 1S -0.15724 0.10581 0.43891 -0.19612 0.10566 18 1PX -0.26236 0.05755 -0.09079 -0.04621 0.20406 19 1PY -0.14581 0.44961 -0.05205 0.37569 -0.14057 20 1PZ 0.32546 -0.07400 0.11181 0.05422 -0.24864 21 6 C 1S 0.26255 -0.25854 -0.05486 -0.04500 -0.29540 22 1PX -0.20354 0.09850 0.08338 0.08109 -0.06580 23 1PY -0.14909 0.16019 0.06698 -0.23872 0.23786 24 1PZ 0.25212 -0.12193 -0.10329 -0.09839 0.07940 25 7 H 1S -0.01716 0.10706 -0.03588 0.15061 0.33757 26 8 H 1S 0.22144 -0.17004 -0.37975 0.04906 0.22317 27 9 H 1S -0.07050 0.01292 -0.02537 -0.00506 0.01349 28 10 H 1S 0.07049 0.01293 -0.02538 0.00506 0.01349 29 11 H 1S -0.22138 -0.17009 -0.37976 -0.04920 0.22316 30 12 H 1S 0.01709 0.10696 -0.03588 -0.15075 0.33753 31 13 H 1S 0.01026 0.34637 -0.33383 0.46257 -0.21602 32 14 H 1S 0.06654 -0.00498 -0.01678 0.01310 0.01182 33 15 H 1S -0.06653 -0.00500 -0.01675 -0.01310 0.01181 34 16 H 1S -0.01041 0.34637 -0.33374 -0.46256 -0.21619 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.00189 0.00076 0.00816 -0.01971 2 1PX 0.00926 0.02410 0.00837 -0.18554 3 1PY 0.00842 0.00411 0.00602 -0.00405 4 1PZ -0.01038 -0.02938 -0.00747 0.22804 5 2 C 1S 0.00453 0.04347 0.01802 -0.35971 6 1PX -0.00923 -0.02045 -0.00352 0.10576 7 1PY -0.01790 -0.01870 0.00313 0.08877 8 1PZ -0.00031 0.01038 0.02261 -0.13196 9 3 C 1S 0.53881 0.08460 -0.37234 0.02271 10 1PX -0.07322 0.43503 -0.01229 0.04794 11 1PY -0.20263 -0.02441 -0.29741 -0.00427 12 1PZ 0.03636 -0.21326 0.00658 -0.02850 13 4 C 1S -0.53881 -0.08616 -0.37199 -0.02261 14 1PX 0.07377 -0.43501 -0.01129 -0.04794 15 1PY -0.20245 -0.02427 0.29748 -0.00447 16 1PZ -0.03627 0.21329 0.00557 0.02849 17 5 C 1S -0.00450 -0.04337 0.01830 0.35968 18 1PX 0.00927 0.02048 -0.00361 -0.10592 19 1PY -0.01788 -0.01865 -0.00305 0.08841 20 1PZ 0.00030 -0.01030 0.02269 0.13204 21 6 C 1S 0.00188 -0.00073 0.00816 0.01970 22 1PX -0.00927 -0.02407 0.00854 0.18545 23 1PY 0.00840 0.00401 -0.00601 -0.00344 24 1PZ 0.01038 0.02936 -0.00767 -0.22811 25 7 H 1S -0.01101 -0.02662 -0.01579 0.21101 26 8 H 1S -0.01042 -0.05023 -0.03163 0.41815 27 9 H 1S -0.33566 0.30114 0.35362 0.02527 28 10 H 1S 0.33566 -0.29965 0.35488 -0.02537 29 11 H 1S 0.01039 0.05007 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1S 0.00032 -0.01239 -0.00003 0.00057 0.00063 30 12 H 1S 0.02537 -0.03287 -0.03150 0.00014 -0.00011 31 13 H 1S -0.00334 -0.00204 0.00376 0.00058 0.00074 32 14 H 1S -0.00070 -0.00044 -0.00089 -0.00362 -0.00952 33 15 H 1S -0.01976 -0.00018 -0.01629 0.55330 0.62309 34 16 H 1S 0.03979 0.80879 -0.04657 -0.00095 -0.00026 11 12 13 14 15 11 1PY 1.03319 12 1PZ -0.00170 1.02807 13 4 C 1S -0.51250 0.00040 1.11725 14 1PX 0.00198 0.35073 0.00223 1.11009 15 1PY -0.61030 0.00127 -0.06644 -0.00289 1.03317 16 1PZ 0.00030 0.82634 -0.00123 -0.05561 0.00154 17 5 C 1S -0.00054 -0.00535 -0.00764 -0.00578 0.00452 18 1PX -0.00245 0.00545 0.00578 -0.00335 -0.00170 19 1PY -0.00010 -0.00229 -0.00010 0.00147 0.00017 20 1PZ -0.00212 -0.00445 -0.00004 -0.00464 0.00074 21 6 C 1S -0.00046 0.00009 -0.00208 -0.00218 0.00154 22 1PX 0.00255 0.00629 0.01071 0.01194 -0.00909 23 1PY -0.00025 -0.00008 0.00051 0.00099 -0.00028 24 1PZ 0.00180 0.00578 0.00802 0.00928 -0.00668 25 7 H 1S -0.00023 0.00034 0.00013 -0.00011 -0.00001 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0.00050 0.00025 28 10 H 1S 0.30809 0.00076 -0.00159 0.00022 -0.00059 29 11 H 1S 0.00917 0.55286 -0.47244 0.31625 0.57981 30 12 H 1S 0.00035 -0.00895 -0.01568 -0.00389 0.02030 31 13 H 1S 0.00129 0.55677 0.04200 -0.80866 -0.04694 32 14 H 1S -0.30795 0.00615 -0.01978 0.00013 -0.01628 33 15 H 1S 0.00546 0.00019 -0.00070 0.00044 -0.00089 34 16 H 1S 0.00091 0.00669 -0.00336 0.00203 0.00375 21 22 23 24 25 21 6 C 1S 1.10525 22 1PX 0.03917 1.00688 23 1PY -0.01500 -0.02132 0.98062 24 1PZ -0.04878 -0.03375 0.02620 1.02179 25 7 H 1S -0.02343 0.00355 -0.02479 -0.00386 0.86293 26 8 H 1S -0.02034 0.00053 -0.02746 -0.00047 0.08889 27 9 H 1S -0.00006 0.00169 0.00027 0.00140 -0.00021 28 10 H 1S 0.00064 -0.00234 -0.00021 -0.00140 -0.00012 29 11 H 1S 0.00440 0.00998 0.01017 -0.01286 0.00670 30 12 H 1S 0.56175 0.46455 -0.33075 -0.57045 -0.01268 31 13 H 1S -0.01507 0.00769 -0.00175 -0.00787 -0.01331 32 14 H 1S 0.00291 -0.00700 -0.00101 -0.00245 0.00047 33 15 H 1S 0.00087 -0.00177 0.00105 -0.00060 0.00186 34 16 H 1S 0.05296 -0.00506 0.07933 0.00594 -0.02247 26 27 28 29 30 26 8 H 1S 0.84515 27 9 H 1S 0.00227 0.85995 28 10 H 1S 0.00019 -0.02597 0.85995 29 11 H 1S 0.03339 0.00019 0.00226 0.84515 30 12 H 1S 0.00670 -0.00013 -0.00021 0.08889 0.86293 31 13 H 1S -0.00271 -0.00045 0.00012 -0.00078 -0.02247 32 14 H 1S 0.00144 0.09098 -0.00606 0.00903 0.00186 33 15 H 1S 0.00904 -0.00606 0.09098 0.00144 0.00047 34 16 H 1S -0.00078 0.00012 -0.00045 -0.00271 -0.01331 31 32 33 34 31 13 H 1S 0.85258 32 14 H 1S 0.00641 0.85181 33 15 H 1S 0.00036 -0.02603 0.85181 34 16 H 1S 0.00712 0.00036 0.00641 0.85258 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10525 2 1PX 0.00000 1.00681 3 1PY 0.00000 0.00000 0.98076 4 1PZ 0.00000 0.00000 0.00000 1.02173 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12079 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 1.04365 7 1PY 0.00000 1.10298 8 1PZ 0.00000 0.00000 1.05702 9 3 C 1S 0.00000 0.00000 0.00000 1.11725 10 1PX 0.00000 0.00000 0.00000 0.00000 1.11008 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 1.03319 12 1PZ 0.00000 1.02807 13 4 C 1S 0.00000 0.00000 1.11725 14 1PX 0.00000 0.00000 0.00000 1.11009 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03317 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 1.02807 17 5 C 1S 0.00000 1.12079 18 1PX 0.00000 0.00000 1.04380 19 1PY 0.00000 0.00000 0.00000 1.10276 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05710 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 1.10525 22 1PX 0.00000 1.00688 23 1PY 0.00000 0.00000 0.98062 24 1PZ 0.00000 0.00000 0.00000 1.02179 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 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 0.84515 27 9 H 1S 0.00000 0.85995 28 10 H 1S 0.00000 0.00000 0.85995 29 11 H 1S 0.00000 0.00000 0.00000 0.84515 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86293 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85258 32 14 H 1S 0.00000 0.85181 33 15 H 1S 0.00000 0.00000 0.85181 34 16 H 1S 0.00000 0.00000 0.00000 0.85258 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.00681 3 1PY 0.98076 4 1PZ 1.02173 5 2 C 1S 1.12079 6 1PX 1.04365 7 1PY 1.10298 8 1PZ 1.05702 9 3 C 1S 1.11725 10 1PX 1.11008 11 1PY 1.03319 12 1PZ 1.02807 13 4 C 1S 1.11725 14 1PX 1.11009 15 1PY 1.03317 16 1PZ 1.02807 17 5 C 1S 1.12079 18 1PX 1.04380 19 1PY 1.10276 20 1PZ 1.05710 21 6 C 1S 1.10525 22 1PX 1.00688 23 1PY 0.98062 24 1PZ 1.02179 25 7 H 1S 0.86293 26 8 H 1S 0.84515 27 9 H 1S 0.85995 28 10 H 1S 0.85995 29 11 H 1S 0.84515 30 12 H 1S 0.86293 31 13 H 1S 0.85258 32 14 H 1S 0.85181 33 15 H 1S 0.85181 34 16 H 1S 0.85258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.114551 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.324443 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288580 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288581 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.324448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114542 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862932 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845151 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859952 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859952 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.845155 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862933 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 0.852576 0.000000 0.000000 0.000000 14 H 0.000000 0.851814 0.000000 0.000000 15 H 0.000000 0.000000 0.851813 0.000000 16 H 0.000000 0.000000 0.000000 0.852576 Mulliken charges: 1 1 C -0.114551 2 C -0.324443 3 C -0.288580 4 C -0.288581 5 C -0.324448 6 C -0.114542 7 H 0.137068 8 H 0.154849 9 H 0.140048 10 H 0.140048 11 H 0.154845 12 H 0.137067 13 H 0.147424 14 H 0.148186 15 H 0.148187 16 H 0.147424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022517 2 C -0.022170 3 C -0.000345 4 C -0.000347 5 C -0.022179 6 C 0.022525 APT charges: 1 1 C -0.114551 2 C -0.324443 3 C -0.288580 4 C -0.288581 5 C -0.324448 6 C -0.114542 7 H 0.137068 8 H 0.154849 9 H 0.140048 10 H 0.140048 11 H 0.154845 12 H 0.137067 13 H 0.147424 14 H 0.148186 15 H 0.148187 16 H 0.147424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022517 2 C -0.022170 3 C -0.000345 4 C -0.000347 5 C -0.022179 6 C 0.022525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0002 Z= -0.0384 Tot= 0.0949 N-N= 1.329670917833D+02 E-N=-2.239822753319D+02 KE=-2.079569316102D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981817 -0.986467 3 O -0.940471 -0.934246 4 O -0.809426 -0.811147 5 O -0.752260 -0.773717 6 O -0.676066 -0.681788 7 O -0.620686 -0.599656 8 O -0.584404 -0.577317 9 O -0.550377 -0.498393 10 O -0.526688 -0.485385 11 O -0.520762 -0.505439 12 O -0.455668 -0.459176 13 O -0.439381 -0.442312 14 O -0.438292 -0.466742 15 O -0.436704 -0.417868 16 O -0.387497 -0.375511 17 O -0.350912 -0.350706 18 V 0.011036 -0.262945 19 V 0.046791 -0.239685 20 V 0.073962 -0.220878 21 V 0.161493 -0.180548 22 V 0.190058 -0.207062 23 V 0.205627 -0.232556 24 V 0.213644 -0.242722 25 V 0.215346 -0.156365 26 V 0.215857 -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 0.236314 -0.217052 32 V 0.243669 -0.191204 33 V 0.243686 -0.218531 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079569316102D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.044 52.733 -15.583 -0.026 24.007 This type of calculation cannot be archived. NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 3 minutes 27.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 12:25:20 2018.