Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8824. 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 26-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Exercise_1_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.11455 0.387 0. C -0.2319 -0.31508 -0.79489 H -1.42882 0.01599 0.9706 H -1.23126 1.45711 -0.10867 H 0.35273 0.20399 -1.55393 C -0.22778 -1.72618 -0.79498 C -1.10637 -2.43351 -0.00035 H 0.36004 -2.2417 -1.55399 H -1.21696 -3.50423 -0.10934 H -1.42323 -2.0645 0.97013 C -2.9484 -0.3369 -0.76397 C -2.94477 -1.71865 -0.76379 H -2.78619 0.21564 -1.68158 H -3.47763 0.2179 0.00061 H -3.47065 -2.27604 0.00118 H -2.77961 -2.27062 -1.6812 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 -1.114551 0.386997 0.000000 2 6 0 -0.231895 -0.315075 -0.794885 3 1 0 -1.428816 0.015995 0.970599 4 1 0 -1.231257 1.457109 -0.108667 5 1 0 0.352735 0.203992 -1.553929 6 6 0 -0.227779 -1.726175 -0.794980 7 6 0 -1.106374 -2.433508 -0.000346 8 1 0 0.360038 -2.241704 -1.553985 9 1 0 -1.216957 -3.504226 -0.109337 10 1 0 -1.423230 -2.064501 0.970131 11 6 0 -2.948397 -0.336899 -0.763969 12 6 0 -2.944773 -1.718650 -0.763793 13 1 0 -2.786187 0.215645 -1.681582 14 1 0 -3.477629 0.217905 0.000609 15 1 0 -3.470654 -2.276036 0.001182 16 1 0 -2.779614 -2.270618 -1.681201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379793 0.000000 3 H 1.085572 2.158509 0.000000 4 H 1.081928 2.147151 1.811258 0.000000 5 H 2.145021 1.089665 3.095563 2.483569 0.000000 6 C 2.425666 1.411106 2.755887 3.407534 2.153728 7 C 2.820517 2.425647 2.654575 3.894128 3.391021 8 H 3.391069 2.153722 3.830239 4.278128 2.445707 9 H 3.894106 3.407493 3.688238 4.961356 4.278044 10 H 2.654483 2.755912 2.080504 3.688143 3.830273 11 C 2.114395 2.716766 2.332892 2.568357 3.437161 12 C 2.892549 3.054619 2.883615 3.667529 3.898003 13 H 2.377277 2.755413 2.986031 2.536356 3.141538 14 H 2.369120 3.384031 2.275804 2.567831 4.133820 15 H 3.555695 3.868934 3.219049 4.354691 4.815310 16 H 3.558341 3.331753 3.753038 4.332000 3.993933 6 7 8 9 10 6 C 0.000000 7 C 1.379744 0.000000 8 H 1.089673 2.144982 0.000000 9 H 2.147101 1.081917 2.483522 0.000000 10 H 2.158514 1.085537 3.095579 1.811245 0.000000 11 C 3.054965 2.893430 3.898480 3.668568 2.884068 12 C 2.717183 2.115085 3.437988 2.569425 2.332638 13 H 3.331993 3.558980 3.994193 4.332652 3.753438 14 H 3.869617 3.557083 4.816028 4.356258 3.220234 15 H 3.384148 2.369519 4.134480 2.569011 2.274984 16 H 2.755661 2.377297 3.142361 2.536620 2.985268 11 12 13 14 15 11 C 0.000000 12 C 1.381756 0.000000 13 H 1.083342 2.146854 0.000000 14 H 1.082808 2.149068 1.818753 0.000000 15 H 2.149060 1.082782 3.083612 2.493951 0.000000 16 H 2.146875 1.083321 2.486272 3.083579 1.818785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3992035 3.8660865 2.4555914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0466013682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860200893 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.06D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-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 -0.92621 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51235 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 0.03066 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 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153990 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850804 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865348 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862490 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153818 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268542 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862504 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865332 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850782 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280312 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280341 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.856149 0.000000 0.000000 0.000000 14 H 0.000000 0.862546 0.000000 0.000000 15 H 0.000000 0.000000 0.862557 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.268350 2 C -0.153990 3 H 0.149196 4 H 0.134652 5 H 0.137510 6 C -0.153818 7 C -0.268542 8 H 0.137496 9 H 0.134668 10 H 0.149218 11 C -0.280312 12 C -0.280341 13 H 0.143851 14 H 0.137454 15 H 0.137443 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015498 2 C -0.016480 6 C -0.016322 7 C 0.015344 11 C 0.000994 12 C 0.000966 APT charges: 1 1 C -0.268350 2 C -0.153990 3 H 0.149196 4 H 0.134652 5 H 0.137510 6 C -0.153818 7 C -0.268542 8 H 0.137496 9 H 0.134668 10 H 0.149218 11 C -0.280312 12 C -0.280341 13 H 0.143851 14 H 0.137454 15 H 0.137443 16 H 0.143864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015498 2 C -0.016480 6 C -0.016322 7 C 0.015344 11 C 0.000994 12 C 0.000966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440466013682D+02 E-N=-2.461432003562D+02 KE=-2.102705662350D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.480 -0.020 60.150 -7.643 -0.024 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007908 0.000002512 -0.000004920 2 6 -0.000005553 0.000008125 0.000007913 3 1 -0.000005334 0.000000141 -0.000005513 4 1 0.000004437 0.000000519 0.000000717 5 1 0.000001412 0.000000128 0.000001399 6 6 -0.000003087 0.000002341 -0.000006382 7 6 0.000002440 0.000004489 0.000005583 8 1 -0.000002288 0.000000260 -0.000002321 9 1 -0.000008451 0.000003149 -0.000001894 10 1 0.000003990 -0.000000719 0.000010757 11 6 0.000006837 -0.000007194 0.000003442 12 6 -0.000005570 -0.000006028 -0.000012038 13 1 0.000000422 -0.000000256 0.000000745 14 1 0.000004810 -0.000002688 0.000002711 15 1 -0.000001316 -0.000002404 0.000000190 16 1 -0.000000658 -0.000002376 -0.000000388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012038 RMS 0.000004680 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 0.331680 1.406067 0.509593 2 6 0 1.233260 0.703065 -0.283009 3 1 0 0.047993 1.043911 1.493709 4 1 0 0.227078 2.477893 0.402015 5 1 0 1.821480 1.230637 -1.033115 6 6 0 1.237340 -0.696348 -0.283102 7 6 0 0.339843 -1.404714 0.509258 8 1 0 1.828782 -1.220362 -1.033181 9 1 0 0.241326 -2.477067 0.401331 10 1 0 0.053618 -1.044381 1.493264 11 6 0 -1.468731 0.694423 -0.243346 12 6 0 -1.465081 -0.701931 -0.243182 13 1 0 -1.332698 1.236933 -1.171703 14 1 0 -2.024362 1.239177 0.510373 15 1 0 -2.017388 -1.249421 0.510954 16 1 0 -1.326160 -1.244005 -1.171337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391142 0.000000 3 H 1.086333 2.162813 0.000000 4 H 1.082277 2.152133 1.811124 0.000000 5 H 2.151797 1.089493 3.092727 2.481403 0.000000 6 C 2.422547 1.399418 2.756828 3.400855 2.148723 7 C 2.810793 2.422522 2.655199 3.885724 3.394000 8 H 3.394053 2.148715 3.831881 4.278122 2.451010 9 H 3.885694 3.400808 3.691606 4.954981 4.278036 10 H 2.655113 2.756858 2.088299 3.691521 3.831923 11 C 2.077218 2.702296 2.332370 2.544214 3.425894 12 C 2.870309 3.042473 2.890354 3.659366 3.893623 13 H 2.371817 2.767477 3.007987 2.539581 3.157227 14 H 2.361946 3.395435 2.302115 2.571992 4.144024 15 H 3.545383 3.874183 3.238978 4.352283 4.824080 16 H 3.549203 3.336291 3.771647 4.329031 4.006320 6 7 8 9 10 6 C 0.000000 7 C 1.391085 0.000000 8 H 1.089501 2.151754 0.000000 9 H 2.152081 1.082264 2.481360 0.000000 10 H 2.162823 1.086293 3.092750 1.811116 0.000000 11 C 3.042802 2.871188 3.894076 3.660362 2.890812 12 C 2.702721 2.077936 3.426719 2.545256 2.332158 13 H 3.336507 3.549833 4.006550 4.329640 3.772043 14 H 3.874863 3.546776 4.824792 4.353815 3.240171 15 H 3.395537 2.362341 4.144662 2.573115 2.301312 16 H 2.767747 2.371875 3.158055 2.539830 3.007280 11 12 13 14 15 11 C 0.000000 12 C 1.396359 0.000000 13 H 1.083822 2.153804 0.000000 14 H 1.083317 2.156048 1.818732 0.000000 15 H 2.156043 1.083286 3.079301 2.488608 0.000000 16 H 2.153833 1.083796 2.480946 3.079257 1.818770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4150057 3.9045435 2.4736088 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1640570498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 2.765226 1.935037 0.971977 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) = 0.111551323277 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.57D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.26D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.01D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015801285 -0.003709029 -0.003225065 2 6 0.002147262 -0.005680737 -0.002603267 3 1 0.001142254 0.000427198 0.000471928 4 1 -0.000250643 -0.000204134 -0.000172188 5 1 0.000443111 0.000182697 0.000569928 6 6 0.002115921 0.005704820 -0.002615950 7 6 -0.015818103 0.003631941 -0.003205541 8 1 0.000439520 -0.000179762 0.000565585 9 1 -0.000267151 0.000207238 -0.000175844 10 1 0.001155457 -0.000421171 0.000489811 11 6 0.013990501 0.008187613 0.005667253 12 6 0.014012595 -0.008128891 0.005641946 13 1 -0.000855817 -0.000323439 -0.000221847 14 1 -0.000793012 -0.000329127 -0.000480594 15 1 -0.000800166 0.000318493 -0.000482209 16 1 -0.000860443 0.000316289 -0.000223946 ------------------------------------------------------------------- Cartesian Forces: Max 0.015818103 RMS 0.005067778 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 = 0.000020151 at pt 45 Maximum DWI gradient std dev = 0.028309840 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314407 1.402013 0.505787 2 6 0 1.235557 0.696908 -0.285804 3 1 0 0.062680 1.049016 1.502253 4 1 0 0.224254 2.475658 0.399876 5 1 0 1.827890 1.233444 -1.025748 6 6 0 1.239593 -0.690169 -0.285909 7 6 0 0.322549 -1.400734 0.505477 8 1 0 1.835132 -1.223124 -1.025877 9 1 0 0.238309 -2.474796 0.399140 10 1 0 0.068487 -1.049424 1.501925 11 6 0 -1.453311 0.703118 -0.237069 12 6 0 -1.449638 -0.710570 -0.236931 13 1 0 -1.344085 1.233586 -1.176139 14 1 0 -2.036185 1.235782 0.505007 15 1 0 -2.029272 -1.246149 0.505545 16 1 0 -1.337600 -1.240740 -1.175805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404388 0.000000 3 H 1.086701 2.167203 0.000000 4 H 1.082616 2.157971 1.810151 0.000000 5 H 2.159779 1.089149 3.088813 2.479344 0.000000 6 C 2.420739 1.387083 2.758154 3.394653 2.143302 7 C 2.802759 2.420705 2.657512 3.879075 3.398470 8 H 3.398521 2.143297 3.833491 4.278865 2.456578 9 H 3.879022 3.394607 3.696614 4.950473 4.278798 10 H 2.657501 2.758206 2.098448 3.696617 3.833551 11 C 2.040862 2.689318 2.333048 2.522265 3.416071 12 C 2.850701 3.032105 2.899657 3.655063 3.891480 13 H 2.368087 2.781236 3.030979 2.546812 3.175538 14 H 2.356463 3.408822 2.331226 2.580296 4.156235 15 H 3.536325 3.880827 3.261514 4.352171 4.834350 16 H 3.541331 3.341814 3.791538 4.328252 4.020501 6 7 8 9 10 6 C 0.000000 7 C 1.404338 0.000000 8 H 1.089156 2.159746 0.000000 9 H 2.157951 1.082595 2.479355 0.000000 10 H 2.167234 1.086680 3.088849 1.810154 0.000000 11 C 3.032387 2.851534 3.891849 3.655883 2.900237 12 C 2.689755 2.041603 3.416850 2.523142 2.333055 13 H 3.341966 3.541912 4.020625 4.328692 3.792034 14 H 3.881437 3.537632 4.834969 4.353495 3.262768 15 H 3.408958 2.356896 4.156851 2.581244 2.330680 16 H 2.781540 2.368206 3.176322 2.546926 3.030498 11 12 13 14 15 11 C 0.000000 12 C 1.413693 0.000000 13 H 1.084057 2.161712 0.000000 14 H 1.083582 2.163977 1.818037 0.000000 15 H 2.163989 1.083554 3.073537 2.481941 0.000000 16 H 2.161758 1.084028 2.474335 3.073485 1.818069 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259954 3.9383007 2.4886572 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2404003370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000204 -0.000001 0.000166 Rot= 1.000000 -0.000001 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) = 0.107295544343 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.23D-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=6.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.17D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.61D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032887532 -0.007937201 -0.007437811 2 6 0.004066976 -0.010434614 -0.005164010 3 1 0.002346337 0.000876793 0.001116708 4 1 -0.000485462 -0.000407031 -0.000358669 5 1 0.001042997 0.000455794 0.001255643 6 6 0.003997290 0.010464100 -0.005168843 7 6 -0.032923364 0.007776248 -0.007409710 8 1 0.001040924 -0.000449643 0.001251779 9 1 -0.000498180 0.000407024 -0.000362217 10 1 0.002359823 -0.000864757 0.001120641 11 6 0.029457257 0.016330880 0.012092892 12 6 0.029521988 -0.016194167 0.012066250 13 1 -0.001757219 -0.000641729 -0.000540328 14 1 -0.001756722 -0.000652720 -0.000958872 15 1 -0.001760538 0.000639158 -0.000959883 16 1 -0.001764576 0.000631866 -0.000543570 ------------------------------------------------------------------- Cartesian Forces: Max 0.032923364 RMS 0.010509843 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 = 0.000013471 at pt 17 Maximum DWI gradient std dev = 0.010498789 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297041 1.397875 0.501753 2 6 0 1.237675 0.691560 -0.288530 3 1 0 0.077142 1.054375 1.509772 4 1 0 0.221252 2.473314 0.397651 5 1 0 1.834827 1.236529 -1.017713 6 6 0 1.241675 -0.684806 -0.288637 7 6 0 0.305163 -1.396682 0.501456 8 1 0 1.842063 -1.226167 -1.017861 9 1 0 0.235238 -2.472451 0.396895 10 1 0 0.083023 -1.054705 1.509472 11 6 0 -1.437728 0.711676 -0.230633 12 6 0 -1.434019 -0.719054 -0.230508 13 1 0 -1.354940 1.229708 -1.179934 14 1 0 -2.047566 1.231862 0.499358 15 1 0 -2.040674 -1.242313 0.499893 16 1 0 -1.348500 -1.236921 -1.179620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417117 0.000000 3 H 1.087405 2.170797 0.000000 4 H 1.083121 2.163009 1.808582 0.000000 5 H 2.167855 1.088710 3.083961 2.477200 0.000000 6 C 2.419630 1.376371 2.759558 3.389096 2.138903 7 C 2.794568 2.419588 2.660145 3.872297 3.403167 8 H 3.403222 2.138898 3.834677 4.279821 2.462707 9 H 3.872239 3.389049 3.701620 4.945785 4.279759 10 H 2.660160 2.759615 2.109088 3.701645 3.834741 11 C 2.004166 2.676105 2.332656 2.500065 3.406550 12 C 2.830929 3.021779 2.908132 3.650441 3.889647 13 H 2.363343 2.793897 3.052232 2.553373 3.193897 14 H 2.350478 3.421330 2.359411 2.588258 4.168273 15 H 3.526401 3.887036 3.283257 4.351166 4.844305 16 H 3.532275 3.346846 3.809898 4.326401 4.034568 6 7 8 9 10 6 C 0.000000 7 C 1.417064 0.000000 8 H 1.088717 2.167824 0.000000 9 H 2.162995 1.083099 2.477226 0.000000 10 H 2.170829 1.087378 3.083997 1.808590 0.000000 11 C 3.022040 2.831747 3.889986 3.651201 2.908737 12 C 2.676545 2.004920 3.407316 2.500891 2.332725 13 H 3.346966 3.532837 4.034652 4.326781 3.810405 14 H 3.887629 3.527687 4.844902 4.352427 3.284528 15 H 3.421463 2.350911 4.168871 2.589135 2.358926 16 H 2.794225 2.363502 3.194679 2.553460 3.051832 11 12 13 14 15 11 C 0.000000 12 C 1.430735 0.000000 13 H 1.084613 2.169179 0.000000 14 H 1.084150 2.171455 1.816524 0.000000 15 H 2.171471 1.084119 3.066421 2.474185 0.000000 16 H 2.169232 1.084580 2.466637 3.066358 1.816562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372385 3.9731478 2.5035520 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3268188648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000157 -0.000001 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) = 0.100375303257 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.27D-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=5.11D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.84D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.046243044 -0.011538475 -0.011361386 2 6 0.005015047 -0.012391285 -0.006880926 3 1 0.003164423 0.001243694 0.001417197 4 1 -0.000726216 -0.000572915 -0.000530716 5 1 0.001586159 0.000719442 0.001898914 6 6 0.004934328 0.012426685 -0.006884054 7 6 -0.046299331 0.011307836 -0.011331109 8 1 0.001585640 -0.000710257 0.001895506 9 1 -0.000740228 0.000572297 -0.000534588 10 1 0.003179769 -0.001226543 0.001422897 11 6 0.041909946 0.022041097 0.017462413 12 6 0.042006887 -0.021841463 0.017431200 13 1 -0.002311648 -0.000970479 -0.000663552 14 1 -0.002367174 -0.000986712 -0.001337122 15 1 -0.002372191 0.000969039 -0.001337006 16 1 -0.002322367 0.000958037 -0.000667666 ------------------------------------------------------------------- Cartesian Forces: Max 0.046299331 RMS 0.014732583 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 = 0.000021082 at pt 28 Maximum DWI gradient std dev = 0.006501979 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.78380 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279582 1.393459 0.497267 2 6 0 1.239434 0.687218 -0.291055 3 1 0 0.090869 1.059834 1.516029 4 1 0 0.217759 2.470748 0.395154 5 1 0 1.842212 1.239947 -1.008925 6 6 0 1.243406 -0.680451 -0.291163 7 6 0 0.287682 -1.392353 0.496981 8 1 0 1.849449 -1.229543 -1.009086 9 1 0 0.231686 -2.469890 0.394383 10 1 0 0.096815 -1.060091 1.515754 11 6 0 -1.421792 0.719784 -0.223947 12 6 0 -1.418046 -0.727086 -0.223833 13 1 0 -1.364837 1.225307 -1.182875 14 1 0 -2.057990 1.227409 0.493630 15 1 0 -2.051120 -1.237938 0.494166 16 1 0 -1.358445 -1.232574 -1.182579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428826 0.000000 3 H 1.088482 2.173384 0.000000 4 H 1.083882 2.166952 1.806416 0.000000 5 H 2.175774 1.088204 3.078154 2.474905 0.000000 6 C 2.419025 1.367675 2.760956 3.384234 2.135809 7 C 2.785823 2.418976 2.662783 3.865075 3.407832 8 H 3.407891 2.135804 3.835369 4.280941 2.469501 9 H 3.865015 3.384185 3.706329 4.940657 4.280882 10 H 2.662823 2.761019 2.119933 3.706372 3.835438 11 C 1.966891 2.662270 2.330514 2.477355 3.397128 12 C 2.810451 3.011141 2.914966 3.644879 3.887785 13 H 2.356962 2.804837 3.070920 2.558498 3.211796 14 H 2.343465 3.432279 2.385577 2.595116 4.179642 15 H 3.515171 3.892369 3.303343 4.348789 4.853579 16 H 3.521515 3.351028 3.825982 4.322991 4.048175 6 7 8 9 10 6 C 0.000000 7 C 1.428770 0.000000 8 H 1.088211 2.175744 0.000000 9 H 2.166942 1.083858 2.474942 0.000000 10 H 2.173418 1.088452 3.078191 1.806433 0.000000 11 C 3.011387 2.811256 3.888102 3.645592 2.915593 12 C 2.662712 1.967653 3.397883 2.478138 2.330635 13 H 3.351119 3.522056 4.048225 4.323321 3.826496 14 H 3.892948 3.516438 4.854158 4.349998 3.304629 15 H 3.432409 2.343895 4.180224 2.595932 2.385140 16 H 2.805190 2.357156 3.212584 2.558569 3.070592 11 12 13 14 15 11 C 0.000000 12 C 1.446875 0.000000 13 H 1.085514 2.175875 0.000000 14 H 1.085057 2.178149 1.814149 0.000000 15 H 2.178168 1.085023 3.057945 2.465356 0.000000 16 H 2.175934 1.085479 2.457889 3.057867 1.814194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499070 4.0104171 2.5189114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4344696238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.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) = 0.916010657676E-01 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.23D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.15D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.87D-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 -0.054768910 -0.014378665 -0.014779816 2 6 0.004838759 -0.011826189 -0.007526196 3 1 0.003495241 0.001467105 0.001366057 4 1 -0.000996735 -0.000721805 -0.000699636 5 1 0.001975489 0.000932709 0.002429343 6 6 0.004762128 0.011861531 -0.007528502 7 6 -0.054847487 0.014106444 -0.014748720 8 1 0.001976534 -0.000921466 0.002426345 9 1 -0.001011845 0.000719905 -0.000703546 10 1 0.003512218 -0.001448224 0.001371933 11 6 0.050452424 0.024591311 0.021350055 12 6 0.050569252 -0.024350790 0.021317628 13 1 -0.002444547 -0.001259015 -0.000575179 14 1 -0.002524083 -0.001280165 -0.001560275 15 1 -0.002530554 0.001261103 -0.001559735 16 1 -0.002457884 0.001246212 -0.000579754 ------------------------------------------------------------------- Cartesian Forces: Max 0.054847487 RMS 0.017437276 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 = 0.000018823 at pt 45 Maximum DWI gradient std dev = 0.004530189 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04506 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262085 1.388758 0.492308 2 6 0 1.240802 0.683803 -0.293357 3 1 0 0.103554 1.065278 1.520907 4 1 0 0.213633 2.467940 0.392320 5 1 0 1.849914 1.243666 -0.999393 6 6 0 1.244752 -0.677026 -0.293466 7 6 0 0.270157 -1.387739 0.492032 8 1 0 1.857157 -1.233218 -0.999564 9 1 0 0.227504 -2.467091 0.391534 10 1 0 0.109562 -1.065466 1.520654 11 6 0 -1.405523 0.727365 -0.217014 12 6 0 -1.401740 -0.734590 -0.216910 13 1 0 -1.373500 1.220434 -1.184866 14 1 0 -2.067141 1.222475 0.487975 15 1 0 -2.060296 -1.233073 0.488513 16 1 0 -1.367160 -1.227746 -1.184587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439486 0.000000 3 H 1.089856 2.174950 0.000000 4 H 1.084887 2.169879 1.803687 0.000000 5 H 2.183443 1.087635 3.071401 2.472474 0.000000 6 C 2.418789 1.360835 2.762228 3.379988 2.133919 7 C 2.776509 2.418734 2.665264 3.857383 3.412370 8 H 3.412433 2.133915 3.835489 4.282182 2.476895 9 H 3.857321 3.379938 3.710590 4.935051 4.282126 10 H 2.665328 2.762296 2.130752 3.710651 3.835563 11 C 1.929118 2.647784 2.326342 2.454089 3.387706 12 C 2.789249 3.000118 2.919836 3.638240 3.885746 13 H 2.348699 2.813776 3.086579 2.561792 3.228829 14 H 2.335158 3.441385 2.409062 2.600436 4.189992 15 H 3.502494 3.896534 3.321220 4.344825 4.861876 16 H 3.508919 3.354068 3.839356 4.317828 4.061002 6 7 8 9 10 6 C 0.000000 7 C 1.439428 0.000000 8 H 1.087641 2.183415 0.000000 9 H 2.169874 1.084860 2.472522 0.000000 10 H 2.174987 1.089823 3.071436 1.803712 0.000000 11 C 3.000353 2.790039 3.886046 3.638909 2.920482 12 C 2.648224 1.929881 3.388448 2.454831 2.326508 13 H 3.354131 3.509439 4.061021 4.318113 3.839877 14 H 3.897100 3.503740 4.862439 4.345986 3.322520 15 H 3.441514 2.335582 4.190562 2.601198 2.408670 16 H 2.814156 2.348926 3.229626 2.561852 3.086320 11 12 13 14 15 11 C 0.000000 12 C 1.461961 0.000000 13 H 1.086683 2.181710 0.000000 14 H 1.086223 2.183970 1.810950 0.000000 15 H 2.183991 1.086187 3.048210 2.455557 0.000000 16 H 2.181772 1.086645 2.448189 3.048117 1.811002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643646 4.0504180 2.5348930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5670771868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.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) = 0.817238798832E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.47D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059469186 -0.016481878 -0.017620992 2 6 0.003946684 -0.010012247 -0.007430761 3 1 0.003455774 0.001565932 0.001102424 4 1 -0.001276633 -0.000846835 -0.000861816 5 1 0.002218883 0.001091266 0.002846095 6 6 0.003881031 0.010043307 -0.007432562 7 6 -0.059569847 0.016189777 -0.017591733 8 1 0.002221207 -0.001078797 0.002843561 9 1 -0.001292415 0.000843506 -0.000865585 10 1 0.003473483 -0.001547395 0.001108032 11 6 0.055775777 0.024852340 0.023972089 12 6 0.055903690 -0.024588910 0.023941210 13 1 -0.002269799 -0.001483573 -0.000363539 14 1 -0.002353009 -0.001507576 -0.001639418 15 1 -0.002360814 0.001489089 -0.001638823 16 1 -0.002284827 0.001471993 -0.000368182 ------------------------------------------------------------------- Cartesian Forces: Max 0.059569847 RMS 0.018978741 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 = 0.003303951 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30631 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244602 1.383802 0.486885 2 6 0 1.241777 0.681178 -0.295437 3 1 0 0.114981 1.070616 1.524380 4 1 0 0.208791 2.464898 0.389100 5 1 0 1.857827 1.247642 -0.989119 6 6 0 1.245710 -0.674393 -0.295546 7 6 0 0.252642 -1.382868 0.486616 8 1 0 1.865080 -1.237151 -0.989298 9 1 0 0.222607 -2.464063 0.388301 10 1 0 0.121050 -1.070742 1.524146 11 6 0 -1.388971 0.734389 -0.209851 12 6 0 -1.385150 -0.741537 -0.209755 13 1 0 -1.380744 1.215154 -1.185893 14 1 0 -2.074823 1.217132 0.482537 15 1 0 -2.068006 -1.227792 0.483077 16 1 0 -1.374456 -1.222503 -1.185630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449161 0.000000 3 H 1.091460 2.175561 0.000000 4 H 1.086100 2.171937 1.800468 0.000000 5 H 2.190804 1.087011 3.063744 2.469923 0.000000 6 C 2.418798 1.355576 2.763283 3.376254 2.133061 7 C 2.766682 2.418735 2.667487 3.849251 3.416723 8 H 3.416791 2.133057 3.834998 4.283508 2.484804 9 H 3.849190 3.376202 3.714325 4.928980 4.283455 10 H 2.667577 2.763356 2.141367 3.714402 3.835075 11 C 1.890962 2.632678 2.320017 2.430277 3.378222 12 C 2.767393 2.988679 2.922587 3.630495 3.883444 13 H 2.338456 2.820578 3.098978 2.563022 3.244705 14 H 2.325410 3.448526 2.429434 2.603948 4.199100 15 H 3.488351 3.899348 3.336529 4.339193 4.869014 16 H 3.494492 3.355759 3.849801 4.310843 4.072822 6 7 8 9 10 6 C 0.000000 7 C 1.449102 0.000000 8 H 1.087018 2.190778 0.000000 9 H 2.171936 1.086071 2.469982 0.000000 10 H 2.175599 1.091425 3.063777 1.800499 0.000000 11 C 2.988905 2.768165 3.883729 3.631124 2.923253 12 C 2.633115 1.891719 3.378952 2.430977 2.320221 13 H 3.355796 3.494990 4.072814 4.311085 3.850327 14 H 3.899900 3.489572 4.869562 4.340306 3.337840 15 H 3.448654 2.325826 4.199659 2.604660 2.429085 16 H 2.820983 2.338711 3.245512 2.563073 3.098783 11 12 13 14 15 11 C 0.000000 12 C 1.475931 0.000000 13 H 1.088054 2.186665 0.000000 14 H 1.087582 2.188904 1.807045 0.000000 15 H 2.188925 1.087544 3.037397 2.444934 0.000000 16 H 2.186728 1.088015 2.437665 3.037287 1.807104 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807916 4.0932486 2.5515634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7263685657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000017 0.000000 0.000178 Rot= 1.000000 -0.000001 0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.712798690940E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061412126 -0.017865068 -0.019831947 2 6 0.002736327 -0.007914801 -0.006935774 3 1 0.003180519 0.001575397 0.000745047 4 1 -0.001540196 -0.000939342 -0.001010864 5 1 0.002346523 0.001198844 0.003166292 6 6 0.002682672 0.007939622 -0.006937135 7 6 -0.061533640 0.017568654 -0.019806904 8 1 0.002349801 -0.001185822 0.003164237 9 1 -0.001556244 0.000934674 -0.001014382 10 1 0.003198103 -0.001558451 0.000750033 11 6 0.058622629 0.023750010 0.025582645 12 6 0.058756753 -0.023477438 0.025555579 13 1 -0.001912652 -0.001641226 -0.000106388 14 1 -0.001990615 -0.001663859 -0.001605053 15 1 -0.001999399 0.001647101 -0.001604605 16 1 -0.001928454 0.001631705 -0.000110782 ------------------------------------------------------------------- Cartesian Forces: Max 0.061533640 RMS 0.019695538 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 = 0.000010188 at pt 45 Maximum DWI gradient std dev = 0.002475817 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56756 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.227182 1.378637 0.481022 2 6 0 1.242374 0.679186 -0.297307 3 1 0 0.125034 1.075796 1.526505 4 1 0 0.203204 2.461652 0.385463 5 1 0 1.865877 1.251837 -0.978091 6 6 0 1.246293 -0.672395 -0.297416 7 6 0 0.235185 -1.377786 0.480759 8 1 0 1.873142 -1.241301 -0.978276 9 1 0 0.216966 -2.460834 0.384653 10 1 0 0.131160 -1.075869 1.526287 11 6 0 -1.372194 0.740856 -0.202479 12 6 0 -1.368334 -0.747926 -0.202390 13 1 0 -1.386482 1.209528 -1.186006 14 1 0 -2.080954 1.211459 0.477443 15 1 0 -2.074166 -1.222173 0.477984 16 1 0 -1.380247 -1.216905 -1.185757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457959 0.000000 3 H 1.093244 2.175325 0.000000 4 H 1.087487 2.173301 1.796855 0.000000 5 H 2.197820 1.086348 3.055246 2.467268 0.000000 6 C 2.418944 1.351586 2.764070 3.372923 2.133042 7 C 2.756435 2.418874 2.669416 3.840754 3.420865 8 H 3.420938 2.133039 3.833895 4.284897 2.493148 9 H 3.840694 3.372871 3.717530 4.922506 4.284846 10 H 2.669532 2.764147 2.151673 3.717624 3.833975 11 C 1.852550 2.617014 2.311550 2.405970 3.368646 12 C 2.744995 2.976820 2.923216 3.621698 3.880836 13 H 2.326261 2.825232 3.108099 2.562114 3.259272 14 H 2.314185 3.453703 2.446491 2.605537 4.206861 15 H 3.472812 3.900728 3.349110 4.331922 4.874917 16 H 3.478336 3.355987 3.857294 4.302073 4.083520 6 7 8 9 10 6 C 0.000000 7 C 1.457901 0.000000 8 H 1.086353 2.197798 0.000000 9 H 2.173304 1.087457 2.467338 0.000000 10 H 2.175364 1.093208 3.055275 1.796892 0.000000 11 C 2.977040 2.745747 3.881110 3.622289 2.923901 12 C 2.617444 1.853292 3.369360 2.406626 2.311786 13 H 3.355999 3.478808 4.083487 4.302276 3.857825 14 H 3.901267 3.474004 4.875451 4.332988 3.350432 15 H 3.453831 2.314590 4.207410 2.606200 2.446182 16 H 2.825660 2.326538 3.260090 2.562155 3.107962 11 12 13 14 15 11 C 0.000000 12 C 1.488788 0.000000 13 H 1.089579 2.190767 0.000000 14 H 1.089083 2.192987 1.802597 0.000000 15 H 2.193007 1.089044 3.025713 2.433642 0.000000 16 H 2.190829 1.089538 2.426442 3.025587 1.802660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992254 4.1388651 2.5689222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125148444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000028 0.000000 0.000190 Rot= 1.000000 -0.000001 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.606486399546E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.061289296 -0.018546990 -0.021380494 2 6 0.001454875 -0.006004129 -0.006254193 3 1 0.002772424 0.001526846 0.000370431 4 1 -0.001766401 -0.000994105 -0.001142181 5 1 0.002385695 0.001260813 0.003404904 6 6 0.001411471 0.006022201 -0.006255121 7 6 -0.061429800 0.018257848 -0.021361733 8 1 0.002389588 -0.001247753 0.003403340 9 1 -0.001782362 0.000988328 -0.001145402 10 1 0.002789157 -0.001512128 0.000374536 11 6 0.059483011 0.021879430 0.026347220 12 6 0.059620936 -0.021608685 0.026325844 13 1 -0.001468786 -0.001737437 0.000145670 14 1 -0.001538329 -0.001752647 -0.001487384 15 1 -0.001547630 0.001738172 -0.001487190 16 1 -0.001484551 0.001730232 0.000141753 ------------------------------------------------------------------- Cartesian Forces: Max 0.061429800 RMS 0.019788395 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= -0.0038890760 Current lowest Hessian eigenvalue = 0.0003108113 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007934 at pt 45 Maximum DWI gradient std dev = 0.001967279 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82883 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209866 1.373320 0.474754 2 6 0 1.242615 0.677681 -0.298986 3 1 0 0.133681 1.080808 1.527384 4 1 0 0.196878 2.458249 0.381376 5 1 0 1.874026 1.256219 -0.966268 6 6 0 1.246523 -0.670885 -0.299096 7 6 0 0.217827 -1.372550 0.474496 8 1 0 1.881305 -1.245638 -0.966457 9 1 0 0.210586 -2.457452 0.380556 10 1 0 0.139861 -1.080835 1.527179 11 6 0 -1.355248 0.746786 -0.194923 12 6 0 -1.351349 -0.753780 -0.194839 13 1 0 -1.390714 1.203602 -1.185291 14 1 0 -2.085538 1.205521 0.472787 15 1 0 -2.078781 -1.216281 0.473329 16 1 0 -1.384531 -1.211000 -1.185055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466001 0.000000 3 H 1.095170 2.174368 0.000000 4 H 1.089018 2.174140 1.792951 0.000000 5 H 2.204469 1.085657 3.045960 2.464518 0.000000 6 C 2.419148 1.348572 2.764575 3.369908 2.133684 7 C 2.745881 2.419072 2.671071 3.831988 3.424795 8 H 3.424871 2.133682 3.832204 4.286343 2.501868 9 H 3.831930 3.369855 3.720271 4.915721 4.286294 10 H 2.671213 2.764657 2.161652 3.720381 3.832287 11 C 1.814000 2.600865 2.301048 2.381244 3.358974 12 C 2.722187 2.964553 2.921828 3.611947 3.877917 13 H 2.312231 2.827818 3.114075 2.559108 3.272502 14 H 2.301530 3.457001 2.460215 2.605207 4.213264 15 H 3.456001 3.900671 3.358964 4.323107 4.879588 16 H 3.460604 3.354718 3.861953 4.291614 4.093071 6 7 8 9 10 6 C 0.000000 7 C 1.465944 0.000000 8 H 1.085662 2.204453 0.000000 9 H 2.174146 1.088986 2.464597 0.000000 10 H 2.174406 1.095134 3.045983 1.792992 0.000000 11 C 2.964769 2.722916 3.878182 3.612500 2.922531 12 C 2.601284 1.814717 3.359669 2.381853 2.301308 13 H 3.354708 3.461048 4.093016 4.291778 3.862487 14 H 3.901196 3.457158 4.880108 4.324126 3.360293 15 H 3.457129 2.301919 4.213803 2.605824 2.459943 16 H 2.828267 2.312522 3.273328 2.559137 3.113989 11 12 13 14 15 11 C 0.000000 12 C 1.500571 0.000000 13 H 1.091223 2.194057 0.000000 14 H 1.090687 2.196273 1.797778 0.000000 15 H 2.196290 1.090648 3.013352 2.421811 0.000000 16 H 2.194116 1.091182 2.414610 3.013208 1.797845 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5196031 4.1871453 2.5869239 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1246974332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000069 0.000000 0.000207 Rot= 1.000000 -0.000001 0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.501252734193E-01 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059474556 -0.018540926 -0.022240326 2 6 0.000237730 -0.004435971 -0.005498420 3 1 0.002303843 0.001444724 0.000024234 4 1 -0.001939698 -0.001007946 -0.001252757 5 1 0.002356942 0.001282229 0.003570673 6 6 0.000201917 0.004447605 -0.005498928 7 6 -0.059631572 0.018268381 -0.022229568 8 1 0.002361119 -0.001269534 0.003569601 9 1 -0.001955250 0.001001386 -0.001255667 10 1 0.002319155 -0.001432456 0.000027282 11 6 0.058623529 0.019564334 0.026350045 12 6 0.058763892 -0.019304825 0.026335823 13 1 -0.001005893 -0.001779808 0.000362607 14 1 -0.001065438 -0.001780389 -0.001311945 15 1 -0.001074776 0.001768332 -0.001312036 16 1 -0.001020944 0.001774865 0.000359384 ------------------------------------------------------------------- Cartesian Forces: Max 0.059631572 RMS 0.019354602 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 = 0.001660582 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09009 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192692 1.367913 0.468112 2 6 0 1.242522 0.676539 -0.300497 3 1 0 0.140955 1.085686 1.527138 4 1 0 0.189824 2.454744 0.376793 5 1 0 1.882275 1.260773 -0.953564 6 6 0 1.246419 -0.669741 -0.300606 7 6 0 0.200604 -1.367220 0.467855 8 1 0 1.889569 -1.250148 -0.953757 9 1 0 0.203479 -2.453971 0.375963 10 1 0 0.147186 -1.085674 1.526943 11 6 0 -1.338186 0.752199 -0.187203 12 6 0 -1.334245 -0.759119 -0.187122 13 1 0 -1.393499 1.197390 -1.183854 14 1 0 -2.088637 1.199361 0.468642 15 1 0 -2.081912 -1.210160 0.469183 16 1 0 -1.387367 -1.204803 -1.183628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473397 0.000000 3 H 1.097209 2.172810 0.000000 4 H 1.090665 2.174606 1.788856 0.000000 5 H 2.210731 1.084947 3.035908 2.461668 0.000000 6 C 2.419359 1.346285 2.764819 3.367146 2.134842 7 C 2.735144 2.419277 2.672524 3.823064 3.428526 8 H 3.428607 2.134840 3.829962 4.287858 2.510931 9 H 3.823010 3.367090 3.722672 4.908735 4.287810 10 H 2.672692 2.764903 2.171368 3.722798 3.830047 11 C 1.775424 2.584301 2.288676 2.356176 3.349228 12 C 2.699098 2.951897 2.918596 3.601347 3.874713 13 H 2.296534 2.828464 3.117131 2.554108 3.284470 14 H 2.287548 3.458545 2.470712 2.603039 4.218363 15 H 3.438064 3.899218 3.366202 4.312870 4.883083 16 H 3.441467 3.351967 3.863982 4.279571 4.101530 6 7 8 9 10 6 C 0.000000 7 C 1.473342 0.000000 8 H 1.084952 2.210721 0.000000 9 H 2.174614 1.090633 2.461756 0.000000 10 H 2.172844 1.097173 3.035922 1.788900 0.000000 11 C 2.952111 2.699799 3.874972 3.601863 2.919315 12 C 2.584704 1.776104 3.349898 2.356732 2.288950 13 H 3.351936 3.441879 4.101454 4.279697 3.864519 14 H 3.899729 3.439181 4.883589 4.313841 3.367534 15 H 3.458673 2.287915 4.218889 2.603607 2.470472 16 H 2.828931 2.296830 3.285302 2.554121 3.117088 11 12 13 14 15 11 C 0.000000 12 C 1.511323 0.000000 13 H 1.092963 2.196569 0.000000 14 H 1.092366 2.198812 1.792753 0.000000 15 H 2.198823 1.092328 3.000457 2.409530 0.000000 16 H 2.196620 1.092923 2.402201 3.000296 1.792821 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418070 4.2379422 2.6054968 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616198294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 0.000182 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.399684638861E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056130753 -0.017844527 -0.022377557 2 6 -0.000840700 -0.003215247 -0.004721645 3 1 0.001824905 0.001347458 -0.000267014 4 1 -0.002048501 -0.000978575 -0.001340490 5 1 0.002274717 0.001266507 0.003666364 6 6 -0.000871595 0.003221218 -0.004721798 7 6 -0.056300878 0.017596683 -0.022376072 8 1 0.002278851 -0.001254506 0.003665775 9 1 -0.002063337 0.000971610 -0.001343090 10 1 0.001838375 -0.001337586 -0.000265123 11 6 0.056149730 0.016960491 0.025616279 12 6 0.056291096 -0.016720671 0.025610198 13 1 -0.000571108 -0.001775225 0.000527662 14 1 -0.000618485 -0.001753506 -0.001099174 15 1 -0.000627402 0.001743711 -0.001099542 16 1 -0.000584914 0.001772167 0.000525227 ------------------------------------------------------------------- Cartesian Forces: Max 0.056300878 RMS 0.018427329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006508 at pt 29 Maximum DWI gradient std dev = 0.001488867 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35137 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175696 1.362485 0.461115 2 6 0 1.242108 0.675663 -0.301858 3 1 0 0.146937 1.090512 1.525889 4 1 0 0.182043 2.451202 0.371630 5 1 0 1.890672 1.265502 -0.939826 6 6 0 1.245996 -0.668864 -0.301967 7 6 0 0.183553 -1.361865 0.460857 8 1 0 1.897982 -1.254833 -0.940019 9 1 0 0.195644 -2.450454 0.370791 10 1 0 0.153214 -1.090467 1.525699 11 6 0 -1.321054 0.757106 -0.179331 12 6 0 -1.317068 -0.763954 -0.179250 13 1 0 -1.394933 1.190871 -1.181800 14 1 0 -2.090344 1.192993 0.465063 15 1 0 -2.083651 -1.203825 0.465602 16 1 0 -1.388849 -1.198292 -1.181582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480232 0.000000 3 H 1.099336 2.170751 0.000000 4 H 1.092407 2.174824 1.784664 0.000000 5 H 2.216571 1.084227 3.025060 2.458701 0.000000 6 C 2.419549 1.344532 2.764850 3.364601 2.136408 7 C 2.724361 2.419461 2.673909 3.814111 3.432088 8 H 3.432171 2.136407 3.827206 4.289471 2.520346 9 H 3.814061 3.364543 3.724925 4.901675 4.289425 10 H 2.674101 2.764936 2.180988 3.725067 3.827292 11 C 1.736926 2.567381 2.274627 2.330840 3.339461 12 C 2.675847 2.938863 2.913736 3.589990 3.871275 13 H 2.279362 2.827317 3.117533 2.547239 3.295349 14 H 2.272373 3.458473 2.478161 2.599147 4.222258 15 H 3.419154 3.896427 3.371011 4.301328 4.885494 16 H 3.421086 3.347769 3.863633 4.266026 4.109013 6 7 8 9 10 6 C 0.000000 7 C 1.480182 0.000000 8 H 1.084230 2.216569 0.000000 9 H 2.174835 1.092376 2.458798 0.000000 10 H 2.170780 1.099303 3.025062 1.784707 0.000000 11 C 2.939078 2.676513 3.871529 3.590467 2.914468 12 C 2.567762 1.737555 3.340102 2.331335 2.274905 13 H 3.347719 3.421461 4.108919 4.266113 3.864170 14 H 3.896924 3.420223 4.885986 4.302248 3.372342 15 H 3.458598 2.272711 4.222769 2.599665 2.477948 16 H 2.827796 2.279651 3.296181 2.547232 3.117524 11 12 13 14 15 11 C 0.000000 12 C 1.521066 0.000000 13 H 1.094785 2.198297 0.000000 14 H 1.094097 2.200622 1.787668 0.000000 15 H 2.200624 1.094062 2.987112 2.396828 0.000000 16 H 2.198337 1.094747 2.389171 2.986934 1.787735 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656946 4.2911158 2.6245529 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6218312703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 0.000204 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.304300805307E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051285712 -0.016435191 -0.021744537 2 6 -0.001733566 -0.002289174 -0.003943945 3 1 0.001370699 0.001248905 -0.000488125 4 1 -0.002083287 -0.000903760 -0.001403618 5 1 0.002148645 0.001214685 0.003688978 6 6 -0.001761867 0.002290558 -0.003943874 7 6 -0.051463977 0.016219442 -0.021752899 8 1 0.002152406 -0.001203651 0.003688854 9 1 -0.002097087 0.000896790 -0.001405908 10 1 0.001382055 -0.001241188 -0.000487413 11 6 0.052052818 0.014128116 0.024129350 12 6 0.052192668 -0.013915966 0.024131688 13 1 -0.000197502 -0.001727876 0.000631704 14 1 -0.000229264 -0.001676528 -0.000864872 15 1 -0.000237359 0.001668653 -0.000865483 16 1 -0.000209671 0.001726184 0.000630102 ------------------------------------------------------------------- Cartesian Forces: Max 0.052192668 RMS 0.017000103 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431065 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61265 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.158921 1.357122 0.453769 2 6 0 1.241378 0.674980 -0.303085 3 1 0 0.151742 1.095441 1.523743 4 1 0 0.173500 2.447701 0.365736 5 1 0 1.899336 1.270431 -0.924781 6 6 0 1.245257 -0.668181 -0.303195 7 6 0 0.166716 -1.356571 0.453506 8 1 0 1.906661 -1.259719 -0.924974 9 1 0 0.187046 -2.446981 0.364888 10 1 0 0.158061 -1.095368 1.523555 11 6 0 -1.303896 0.761494 -0.171312 12 6 0 -1.299862 -0.768274 -0.171229 13 1 0 -1.395132 1.183970 -1.179228 14 1 0 -2.090763 1.186394 0.462105 15 1 0 -2.084100 -1.197257 0.462642 16 1 0 -1.389095 -1.191397 -1.179016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486560 0.000000 3 H 1.101532 2.168271 0.000000 4 H 1.094223 2.174908 1.780467 0.000000 5 H 2.221927 1.083502 3.013300 2.455587 0.000000 6 C 2.419706 1.343167 2.764750 3.362269 2.138319 7 C 2.713705 2.419614 2.675443 3.805290 3.435519 8 H 3.435605 2.138319 3.823968 4.291240 2.530160 9 H 3.805246 3.362209 3.727324 4.894701 4.291193 10 H 2.675659 2.764837 2.190817 3.727481 3.824054 11 C 1.698627 2.550151 2.259117 2.305300 3.329779 12 C 2.652542 2.925452 2.907493 3.577935 3.867691 13 H 2.260916 2.824515 3.115559 2.538608 3.305411 14 H 2.256168 3.456910 2.482775 2.593659 4.225092 15 H 3.399423 3.892354 3.373631 4.288573 4.886941 16 H 3.399602 3.342157 3.861180 4.250999 4.115704 6 7 8 9 10 6 C 0.000000 7 C 1.486515 0.000000 8 H 1.083504 2.221935 0.000000 9 H 2.174919 1.094194 2.455689 0.000000 10 H 2.168293 1.101502 3.013288 1.780508 0.000000 11 C 2.925670 2.653167 3.867942 3.578370 2.908234 12 C 2.550503 1.699188 3.330381 2.305727 2.259386 13 H 3.342089 3.399933 4.115592 4.251046 3.861713 14 H 3.892834 3.400434 4.887417 4.289438 3.374954 15 H 3.457028 2.256466 4.225583 2.594123 2.482580 16 H 2.825001 2.261185 3.306239 2.538573 3.115574 11 12 13 14 15 11 C 0.000000 12 C 1.529773 0.000000 13 H 1.096680 2.199181 0.000000 14 H 1.095864 2.201672 1.782662 0.000000 15 H 2.201663 1.095832 2.973324 2.383660 0.000000 16 H 2.199207 1.096645 2.375376 2.973131 1.782724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911113 4.3465530 2.6439856 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038844246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000179 0.000000 0.000293 Rot= 1.000000 -0.000001 0.000229 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.217729780288E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.96D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044883480 -0.014270580 -0.020279485 2 6 -0.002400105 -0.001591169 -0.003165707 3 1 0.000966435 0.001159743 -0.000629983 4 1 -0.002034428 -0.000780956 -0.001440156 5 1 0.001984081 0.001124354 0.003628859 6 6 -0.002427669 0.001589300 -0.003165619 7 6 -0.045062397 0.014093691 -0.020297195 8 1 0.001987121 -0.001114527 0.003629156 9 1 -0.002046826 0.000774386 -0.001442118 10 1 0.000975554 -0.001153816 -0.000630388 11 6 0.046242466 0.011079920 0.021843232 12 6 0.046376129 -0.010902996 0.021853211 13 1 0.000090684 -0.001637843 0.000670009 14 1 0.000079489 -0.001550754 -0.000621112 15 1 0.000072537 0.001544341 -0.000621913 16 1 0.000080409 0.001636906 0.000669208 ------------------------------------------------------------------- Cartesian Forces: Max 0.046376129 RMS 0.015041944 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001508951 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87393 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142437 1.351956 0.446048 2 6 0 1.240319 0.674437 -0.304185 3 1 0 0.155516 1.100752 1.520778 4 1 0 0.164091 2.444357 0.358821 5 1 0 1.908500 1.275611 -0.907952 6 6 0 1.244186 -0.667640 -0.304294 7 6 0 0.150161 -1.351467 0.445777 8 1 0 1.915837 -1.264854 -0.908143 9 1 0 0.177582 -2.443667 0.357964 10 1 0 0.161874 -1.100654 1.520586 11 6 0 -1.286771 0.765300 -0.163135 12 6 0 -1.282686 -0.772017 -0.163047 13 1 0 -1.394228 1.176544 -1.176227 14 1 0 -2.089989 1.179495 0.459853 15 1 0 -2.083356 -1.190387 0.460385 16 1 0 -1.388235 -1.183975 -1.176017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492389 0.000000 3 H 1.103774 2.165417 0.000000 4 H 1.096092 2.174962 1.776370 0.000000 5 H 2.226684 1.082779 3.000375 2.452273 0.000000 6 C 2.419841 1.342082 2.764652 3.360186 2.140546 7 C 2.703434 2.419747 2.677505 3.796845 3.438877 8 H 3.438964 2.140547 3.820272 4.293257 2.540475 9 H 3.796807 3.360123 3.730353 4.888043 4.293209 10 H 2.677742 2.764739 2.201416 3.730524 3.820358 11 C 1.660694 2.532654 2.242383 2.279621 3.320380 12 C 2.629303 2.911650 2.900165 3.565189 3.864108 13 H 2.241402 2.820178 3.111476 2.528256 3.315086 14 H 2.239120 3.453953 2.484765 2.586689 4.227061 15 H 3.379033 3.887024 3.374359 4.274658 4.887577 16 H 3.377128 3.335128 3.856922 4.234411 4.121878 6 7 8 9 10 6 C 0.000000 7 C 1.492353 0.000000 8 H 1.082780 2.226704 0.000000 9 H 2.174972 1.096068 2.452378 0.000000 10 H 2.165431 1.103748 3.000345 1.776406 0.000000 11 C 2.911870 2.629876 3.864358 3.565578 2.900909 12 C 2.532969 1.661168 3.320935 2.279967 2.242627 13 H 3.335043 3.377406 4.121750 4.234414 3.857445 14 H 3.887487 3.379976 4.888036 4.275461 3.375666 15 H 3.454061 2.239366 4.227524 2.587092 2.484580 16 H 2.820664 2.241636 3.315899 2.528182 3.111502 11 12 13 14 15 11 C 0.000000 12 C 1.537323 0.000000 13 H 1.098646 2.199060 0.000000 14 H 1.097648 2.201850 1.777878 0.000000 15 H 2.201826 1.097622 2.959013 2.369891 0.000000 16 H 2.199068 1.098616 2.360527 2.958804 1.777934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178779 4.4041717 2.6636446 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2062516438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000216 0.000000 0.000340 Rot= 1.000000 -0.000001 0.000260 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.142808768113E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.91D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036830481 -0.011295876 -0.017911840 2 6 -0.002788250 -0.001058207 -0.002372344 3 1 0.000631203 0.001088716 -0.000686706 4 1 -0.001889466 -0.000607482 -0.001447129 5 1 0.001781688 0.000987880 0.003466559 6 6 -0.002816361 0.001054727 -0.002372547 7 6 -0.036998756 0.011163603 -0.017936743 8 1 0.001783633 -0.000979478 0.003467193 9 1 -0.001899999 0.000601696 -0.001448709 10 1 0.000638129 -0.001084132 -0.000688053 11 6 0.038578049 0.007822233 0.018694871 12 6 0.038697511 -0.007687392 0.018710162 13 1 0.000273507 -0.001499107 0.000640636 14 1 0.000289967 -0.001372616 -0.000377463 15 1 0.000284372 0.001367164 -0.000378394 16 1 0.000265254 0.001498271 0.000640506 ------------------------------------------------------------------- Cartesian Forces: Max 0.038697511 RMS 0.012510989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813466 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13520 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126379 1.347228 0.437864 2 6 0 1.238890 0.673996 -0.305140 3 1 0 0.158462 1.107017 1.517018 4 1 0 0.153590 2.441380 0.350275 5 1 0 1.918639 1.281116 -0.888438 6 6 0 1.242743 -0.667200 -0.305250 7 6 0 0.134025 -1.346793 0.437579 8 1 0 1.925984 -1.270313 -0.888624 9 1 0 0.167026 -2.440721 0.349411 10 1 0 0.164854 -1.106894 1.516818 11 6 0 -1.269792 0.768372 -0.154765 12 6 0 -1.265653 -0.775034 -0.154668 13 1 0 -1.392381 1.168323 -1.172865 14 1 0 -2.088103 1.172163 0.458477 15 1 0 -2.081498 -1.183086 0.459004 16 1 0 -1.386430 -1.175761 -1.172655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497657 0.000000 3 H 1.106031 2.162196 0.000000 4 H 1.097990 2.175107 1.772523 0.000000 5 H 2.230615 1.082077 2.985758 2.448677 0.000000 6 C 2.420001 1.341202 2.764810 3.358457 2.143101 7 C 2.694031 2.419906 2.680852 3.789229 3.442249 8 H 3.442335 2.143103 3.816143 4.295686 2.551440 9 H 3.789199 3.358391 3.734947 4.882119 4.295636 10 H 2.681107 2.764897 2.213921 3.735131 3.816230 11 C 1.623445 2.514956 2.224735 2.253894 3.311687 12 C 2.606308 2.897424 2.892189 3.551695 3.860814 13 H 2.221055 2.814408 3.105534 2.516080 3.325128 14 H 2.221487 3.449662 2.484313 2.578335 4.228479 15 H 3.358222 3.880419 3.373632 4.259601 4.887637 16 H 3.353779 3.326633 3.851248 4.216004 4.128015 6 7 8 9 10 6 C 0.000000 7 C 1.497631 0.000000 8 H 1.082077 2.230647 0.000000 9 H 2.175114 1.097971 2.448779 0.000000 10 H 2.162199 1.106010 2.985705 1.772551 0.000000 11 C 2.897645 2.606817 3.861059 3.552030 2.892926 12 C 2.515224 1.623811 3.312181 2.254147 2.224938 13 H 3.326527 3.353991 4.127868 4.215954 3.851752 14 H 3.880859 3.359081 4.888074 4.260332 3.374908 15 H 3.449754 2.221667 4.228904 2.578666 2.484125 16 H 2.814885 2.221236 3.325914 2.515956 3.105558 11 12 13 14 15 11 C 0.000000 12 C 1.543412 0.000000 13 H 1.100689 2.197594 0.000000 14 H 1.099430 2.200897 1.773505 0.000000 15 H 2.200857 1.099411 2.943978 2.355258 0.000000 16 H 2.197580 1.100666 2.344092 2.943753 1.773551 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6457029 4.4638809 2.6832414 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5265758822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000262 0.000000 0.000405 Rot= 1.000000 -0.000001 0.000301 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.825786795681E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.33D-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 -0.027071924 -0.007468561 -0.014581868 2 6 -0.002810665 -0.000635231 -0.001531411 3 1 0.000380545 0.001043679 -0.000654792 4 1 -0.001628907 -0.000382118 -0.001419026 5 1 0.001534256 0.000788449 0.003165013 6 6 -0.002839803 0.000632233 -0.001532349 7 6 -0.027212986 0.007384625 -0.014609383 8 1 0.001534683 -0.000781671 0.003165827 9 1 -0.001636958 0.000377459 -0.001420103 10 1 0.000385538 -0.001039934 -0.000656744 11 6 0.028924970 0.004417056 0.014627799 12 6 0.029017823 -0.004329699 0.014643926 13 1 0.000330501 -0.001295805 0.000544896 14 1 0.000386414 -0.001131113 -0.000142974 15 1 0.000382242 0.001126182 -0.000143980 16 1 0.000324270 0.001294448 0.000545170 ------------------------------------------------------------------- Cartesian Forces: Max 0.029017823 RMS 0.009379322 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625679 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39641 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111103 1.343543 0.428963 2 6 0 1.237018 0.673635 -0.305845 3 1 0 0.160933 1.115679 1.512375 4 1 0 0.141536 2.439272 0.338562 5 1 0 1.930864 1.286999 -0.864335 6 6 0 1.240850 -0.666841 -0.305955 7 6 0 0.118664 -1.343150 0.428660 8 1 0 1.938207 -1.276143 -0.864516 9 1 0 0.154918 -2.438644 0.337692 10 1 0 0.167360 -1.115526 1.512160 11 6 0 -1.253289 0.770344 -0.146111 12 6 0 -1.249097 -0.776962 -0.146005 13 1 0 -1.389931 1.158806 -1.169166 14 1 0 -2.085155 1.164182 0.458435 15 1 0 -2.078578 -1.175147 0.458953 16 1 0 -1.384023 -1.166260 -1.168955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502133 0.000000 3 H 1.108235 2.158538 0.000000 4 H 1.099873 2.175503 1.769211 0.000000 5 H 2.233237 1.081457 2.968292 2.444665 0.000000 6 C 2.420346 1.340481 2.765849 3.357354 2.146019 7 C 2.686704 2.420255 2.687391 3.783564 3.445807 8 H 3.445889 2.146023 3.811709 4.298805 2.563152 9 H 3.783542 3.357285 3.743412 4.877934 4.298752 10 H 2.687657 2.765936 2.231215 3.743606 3.811797 11 C 1.587713 2.497298 2.206775 2.228399 3.304785 12 C 2.584042 2.882802 2.884528 3.537347 3.858508 13 H 2.200284 2.807415 3.098016 2.501646 3.337219 14 H 2.203767 3.444066 2.481542 2.568730 4.230036 15 H 3.337574 3.872478 3.372387 4.243515 4.887625 16 H 3.329843 3.316629 3.844953 4.195211 4.135184 6 7 8 9 10 6 C 0.000000 7 C 1.502117 0.000000 8 H 1.081456 2.233278 0.000000 9 H 2.175504 1.099862 2.444757 0.000000 10 H 2.158527 1.108222 2.968212 1.769229 0.000000 11 C 2.883016 2.584468 3.858738 3.537615 2.885241 12 C 2.497508 1.587948 3.305201 2.228544 2.206918 13 H 3.316493 3.329969 4.135008 4.195096 3.845420 14 H 3.872885 3.338326 4.888029 4.244156 3.373608 15 H 3.444135 2.203864 4.230406 2.568975 2.481338 16 H 2.807872 2.200393 3.337960 2.501457 3.098022 11 12 13 14 15 11 C 0.000000 12 C 1.547312 0.000000 13 H 1.102822 2.194058 0.000000 14 H 1.101174 2.198267 1.769873 0.000000 15 H 2.198213 1.101165 2.927856 2.339338 0.000000 16 H 2.194023 1.102807 2.325073 2.927617 1.769906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737328 4.5252480 2.7019288 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575955144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.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) = 0.400157149843E-02 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015824014 -0.002856835 -0.010317845 2 6 -0.002292926 -0.000274681 -0.000578817 3 1 0.000226332 0.001031121 -0.000537036 4 1 -0.001219110 -0.000112840 -0.001343525 5 1 0.001214283 0.000490708 0.002650235 6 6 -0.002322080 0.000275017 -0.000581098 7 6 -0.015915615 0.002820549 -0.010340197 8 1 0.001212745 -0.000485760 0.002650903 9 1 -0.001223826 0.000109610 -0.001343863 10 1 0.000229977 -0.001027715 -0.000539030 11 6 0.017347052 0.001144177 0.009672969 12 6 0.017397146 -0.001106467 0.009683005 13 1 0.000234398 -0.000994208 0.000392721 14 1 0.000354239 -0.000803726 0.000069839 15 1 0.000351340 0.000799167 0.000068786 16 1 0.000230058 0.000991885 0.000392955 ------------------------------------------------------------------- Cartesian Forces: Max 0.017397146 RMS 0.005717194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008736 at pt 19 Maximum DWI gradient std dev = 0.005014393 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65734 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098065 1.343100 0.418556 2 6 0 1.234791 0.673366 -0.305661 3 1 0 0.163861 1.131809 1.506417 4 1 0 0.127387 2.439794 0.318589 5 1 0 1.948233 1.292623 -0.831447 6 6 0 1.238586 -0.666567 -0.305776 7 6 0 0.105548 -1.342728 0.418231 8 1 0 1.955543 -1.281694 -0.831624 9 1 0 0.140729 -2.439199 0.317723 10 1 0 0.170340 -1.131603 1.506179 11 6 0 -1.238939 0.770341 -0.137061 12 6 0 -1.234714 -0.776941 -0.136949 13 1 0 -1.388530 1.147309 -1.164941 14 1 0 -2.081269 1.155577 0.461366 15 1 0 -2.074727 -1.166607 0.461867 16 1 0 -1.382673 -1.154807 -1.164730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505052 0.000000 3 H 1.110142 2.154226 0.000000 4 H 1.101632 2.176304 1.767227 0.000000 5 H 2.233423 1.081171 2.945412 2.440095 0.000000 6 C 2.421612 1.339938 2.770061 3.357689 2.149036 7 C 2.685838 2.421537 2.703864 3.783897 3.449965 8 H 3.450032 2.149042 3.808091 4.302862 2.574328 9 H 3.783883 3.357625 3.763725 4.879012 4.302809 10 H 2.704126 2.770150 2.263421 3.763920 3.808184 11 C 1.557030 2.481365 2.190782 2.204890 3.303486 12 C 2.565045 2.868851 2.880970 3.522814 3.859608 13 H 2.180770 2.800856 3.089710 2.483825 3.356534 14 H 2.187805 3.437603 2.476550 2.558860 4.234033 15 H 3.319868 3.863614 3.374177 4.227998 4.889242 16 H 3.307403 3.306256 3.841276 4.171531 4.146797 6 7 8 9 10 6 C 0.000000 7 C 1.505043 0.000000 8 H 1.081168 2.233460 0.000000 9 H 2.176297 1.101630 2.440157 0.000000 10 H 2.154203 1.110136 2.945301 1.767233 0.000000 11 C 2.869024 2.565356 3.859791 3.522990 2.881613 12 C 2.481511 1.557126 3.303800 2.204920 2.190851 13 H 3.306062 3.307413 4.146562 4.171326 3.841665 14 H 3.863956 3.320475 4.889578 4.228513 3.375288 15 H 3.437639 2.187812 4.234317 2.559007 2.476315 16 H 2.801281 2.180798 3.357193 2.483562 3.089683 11 12 13 14 15 11 C 0.000000 12 C 1.547287 0.000000 13 H 1.104997 2.187044 0.000000 14 H 1.102743 2.193003 1.767719 0.000000 15 H 2.192948 1.102743 2.910597 2.322193 0.000000 16 H 2.186997 1.104993 2.302123 2.910343 1.767738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972995 4.5841589 2.7155777 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561979911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.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) = 0.165472417154E-02 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-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 -0.004763014 0.001782459 -0.005691702 2 6 -0.000891349 0.000049716 0.000587096 3 1 0.000156672 0.001037865 -0.000374209 4 1 -0.000623360 0.000131360 -0.001187704 5 1 0.000733299 0.000039196 0.001785911 6 6 -0.000915859 -0.000042279 0.000582834 7 6 -0.004786693 -0.001782853 -0.005699528 8 1 0.000729640 -0.000036454 0.001785719 9 1 -0.000623976 -0.000132931 -0.001186899 10 1 0.000160067 -0.001034554 -0.000375412 11 6 0.005263693 -0.000926901 0.004424712 12 6 0.005262983 0.000921982 0.004422077 13 1 -0.000043848 -0.000542127 0.000228732 14 1 0.000195119 -0.000370252 0.000235564 15 1 0.000193100 0.000366789 0.000234439 16 1 -0.000046473 0.000538985 0.000228369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005699528 RMS 0.002189542 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 = 0.000006307 at pt 33 Maximum DWI gradient std dev = 0.014477088 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25791 NET REACTION COORDINATE UP TO THIS POINT = 3.91525 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092543 1.351183 0.406194 2 6 0 1.234574 0.673251 -0.301899 3 1 0 0.167967 1.165545 1.498820 4 1 0 0.116300 2.446792 0.281776 5 1 0 1.971078 1.292962 -0.794863 6 6 0 1.238313 -0.666424 -0.302029 7 6 0 0.100015 -1.350799 0.405862 8 1 0 1.978285 -1.281926 -0.795069 9 1 0 0.129674 -2.446210 0.280955 10 1 0 0.174569 -1.165239 1.498559 11 6 0 -1.234151 0.768576 -0.129089 12 6 0 -1.229948 -0.775217 -0.128992 13 1 0 -1.395980 1.137736 -1.159433 14 1 0 -2.077799 1.149945 0.471411 15 1 0 -2.071308 -1.161052 0.471871 16 1 0 -1.390178 -1.145338 -1.159240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505065 0.000000 3 H 1.110848 2.150021 0.000000 4 H 1.102906 2.176386 1.767897 0.000000 5 H 2.230431 1.081431 2.920347 2.435298 0.000000 6 C 2.425925 1.339681 2.782949 3.360336 2.149192 7 C 2.701992 2.425887 2.744296 3.799652 3.454285 8 H 3.454319 2.149195 3.811730 4.304639 2.574898 9 H 3.799639 3.360292 3.811749 4.893020 4.304597 10 H 2.744517 2.783039 2.330793 3.811918 3.811821 11 C 1.544693 2.476601 2.184859 2.192929 3.315378 12 C 2.560661 2.863883 2.893181 3.516029 3.868762 13 H 2.170817 2.805516 3.084317 2.465299 3.390293 14 H 2.180627 3.434685 2.469672 2.555747 4.244681 15 H 3.316307 3.859048 3.388515 4.223542 4.895681 16 H 3.298736 3.306300 3.851399 4.153239 4.168467 6 7 8 9 10 6 C 0.000000 7 C 1.505058 0.000000 8 H 1.081429 2.230443 0.000000 9 H 2.176370 1.102908 2.435312 0.000000 10 H 2.149996 1.110845 2.920228 1.767898 0.000000 11 C 2.863950 2.560844 3.868828 3.516106 2.893678 12 C 2.476710 1.544722 3.315595 2.192908 2.184882 13 H 3.306000 3.298629 4.168115 4.152951 3.851654 14 H 3.859276 3.316759 4.895895 4.223925 3.389436 15 H 3.434701 2.180598 4.244874 2.555857 2.469427 16 H 2.805911 2.170814 3.390843 2.465031 3.084270 11 12 13 14 15 11 C 0.000000 12 C 1.543799 0.000000 13 H 1.106380 2.179166 0.000000 14 H 1.103533 2.187598 1.767676 0.000000 15 H 2.187567 1.103537 2.898560 2.311007 0.000000 16 H 2.179133 1.106378 2.283081 2.898305 1.767685 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963178 4.6134917 2.7083592 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2164657303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000490 0.000000 0.000344 Rot= 1.000000 0.000000 0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.587357991094E-03 A.U. after 11 cycles NFock= 10 Conv=0.37D-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=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443260 0.003140021 -0.003416734 2 6 0.000627485 0.000152760 0.001533541 3 1 0.000066797 0.000933875 -0.000337072 4 1 -0.000155238 0.000054760 -0.000941031 5 1 0.000261498 -0.000239570 0.000836533 6 6 0.000614060 -0.000141159 0.001528650 7 6 -0.000435382 -0.003134236 -0.003415888 8 1 0.000258312 0.000240262 0.000835109 9 1 -0.000154523 -0.000055522 -0.000939554 10 1 0.000070683 -0.000931342 -0.000336973 11 6 -0.000124065 -0.000314595 0.001847491 12 6 -0.000134444 0.000298840 0.001841059 13 1 -0.000301400 -0.000151108 0.000178338 14 1 0.000076618 -0.000071020 0.000304946 15 1 0.000075320 0.000069696 0.000303870 16 1 -0.000302462 0.000148337 0.000177713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416734 RMS 0.001135432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 82 Maximum DWI gradient std dev = 0.029665024 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 = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16560 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091306 1.361991 0.393751 2 6 0 1.237404 0.673152 -0.295284 3 1 0 0.170032 1.203961 1.490462 4 1 0 0.111895 2.454767 0.241069 5 1 0 1.988692 1.289062 -0.770739 6 6 0 1.241104 -0.666290 -0.295431 7 6 0 0.098811 -1.361591 0.393424 8 1 0 1.995797 -1.277936 -0.770996 9 1 0 0.125329 -2.454180 0.240311 10 1 0 0.176803 -1.203568 1.490187 11 6 0 -1.235947 0.768047 -0.122942 12 6 0 -1.231768 -0.774742 -0.122864 13 1 0 -1.411729 1.133737 -1.152685 14 1 0 -2.074759 1.147774 0.486018 15 1 0 -2.068309 -1.158919 0.486434 16 1 0 -1.405952 -1.141457 -1.152512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504264 0.000000 3 H 1.110832 2.147075 0.000000 4 H 1.103583 2.174534 1.768863 0.000000 5 H 2.227426 1.081589 2.903067 2.430018 0.000000 6 C 2.431240 1.339448 2.799009 3.362133 2.146674 7 C 2.723592 2.431233 2.791169 3.819420 3.457295 8 H 3.457302 2.146674 3.821966 4.301910 2.567009 9 H 3.819406 3.362110 3.866119 4.908965 4.301884 10 H 2.791340 2.799083 2.407539 3.866255 3.822033 11 C 1.543159 2.481163 2.184003 2.189567 3.330074 12 C 2.565744 2.867567 2.912581 3.516760 3.879484 13 H 2.168566 2.822266 3.081092 2.451347 3.425328 14 H 2.178586 3.436004 2.459909 2.559235 4.255706 15 H 3.320770 3.859445 3.406090 4.227555 4.902281 16 H 3.301509 3.318883 3.869112 4.144726 4.192468 6 7 8 9 10 6 C 0.000000 7 C 1.504259 0.000000 8 H 1.081589 2.227425 0.000000 9 H 2.174517 1.103584 2.430008 0.000000 10 H 2.147053 1.110830 2.902967 1.768862 0.000000 11 C 2.867552 2.565847 3.879457 3.516784 2.912956 12 C 2.481257 1.543175 3.330234 2.189549 2.184010 13 H 3.318509 3.301340 4.192026 4.144410 3.869264 14 H 3.859590 3.321128 4.902405 4.227864 3.406860 15 H 3.436017 2.178563 4.255849 2.559361 2.459683 16 H 2.822636 2.168569 3.425796 2.451126 3.081044 11 12 13 14 15 11 C 0.000000 12 C 1.542794 0.000000 13 H 1.106797 2.176053 0.000000 14 H 1.103916 2.185735 1.767810 0.000000 15 H 2.185718 1.103919 2.893800 2.306703 0.000000 16 H 2.176034 1.106796 2.275201 2.893556 1.767814 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809532 4.6164874 2.6887030 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1094196240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000105 0.000001 -0.000152 Rot= 1.000000 0.000001 -0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.138414764507E-03 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000196922 0.002409311 -0.002750180 2 6 0.000774271 0.000067358 0.001579571 3 1 0.000011965 0.000742434 -0.000326974 4 1 -0.000065612 -0.000062179 -0.000737249 5 1 0.000218112 -0.000129103 0.000457585 6 6 0.000767756 -0.000059676 0.001575885 7 6 -0.000188031 -0.002406109 -0.002749397 8 1 0.000216605 0.000129836 0.000456421 9 1 -0.000065689 0.000061433 -0.000736183 10 1 0.000015560 -0.000740875 -0.000326519 11 6 -0.000513903 -0.000002934 0.001324092 12 6 -0.000517483 -0.000006984 0.001320217 13 1 -0.000315432 -0.000065843 0.000180880 14 1 0.000087657 -0.000042798 0.000276071 15 1 0.000086866 0.000042408 0.000275350 16 1 -0.000315719 0.000063720 0.000180432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750180 RMS 0.000917422 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 = 0.025173901 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26061 NET REACTION COORDINATE UP TO THIS POINT = 4.42621 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090299 1.372263 0.380705 2 6 0 1.241236 0.673015 -0.287832 3 1 0 0.170970 1.242530 1.481005 4 1 0 0.108611 2.461273 0.199446 5 1 0 2.004962 1.285215 -0.749185 6 6 0 1.244911 -0.666124 -0.287994 7 6 0 0.097846 -1.371854 0.380383 8 1 0 2.011995 -1.274007 -0.749484 9 1 0 0.122089 -2.460685 0.198739 10 1 0 0.177930 -1.242072 1.480720 11 6 0 -1.238695 0.767832 -0.116904 12 6 0 -1.234527 -0.774567 -0.116840 13 1 0 -1.430374 1.131105 -1.144903 14 1 0 -2.071056 1.145722 0.502651 15 1 0 -2.064633 -1.156884 0.503027 16 1 0 -1.424600 -1.138940 -1.144747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503511 0.000000 3 H 1.110855 2.144435 0.000000 4 H 1.104144 2.172130 1.769638 0.000000 5 H 2.224896 1.082087 2.887749 2.424699 0.000000 6 C 2.436249 1.339144 2.815256 3.362944 2.144317 7 C 2.744128 2.436255 2.837555 3.837410 3.460206 8 H 3.460201 2.144315 3.833720 4.298332 2.559231 9 H 3.837397 3.362933 3.919234 4.921977 4.298318 10 H 2.837686 2.815307 2.484612 3.919341 3.833758 11 C 1.542458 2.487622 2.183072 2.187019 3.344963 12 C 2.571302 2.873001 2.932100 3.517772 3.890611 13 H 2.167506 2.842871 3.077680 2.438257 3.461485 14 H 2.176613 3.437963 2.448107 2.563895 4.266201 15 H 3.324948 3.860409 3.422214 4.231573 4.908511 16 H 3.305763 3.335291 3.887392 4.137527 4.218400 6 7 8 9 10 6 C 0.000000 7 C 1.503509 0.000000 8 H 1.082087 2.224891 0.000000 9 H 2.172116 1.104145 2.424681 0.000000 10 H 2.144415 1.110855 2.887668 1.769636 0.000000 11 C 2.872943 2.571360 3.890533 3.517767 2.932395 12 C 2.487703 1.542466 3.345084 2.187006 2.183071 13 H 3.334888 3.305564 4.217917 4.137206 3.887481 14 H 3.860510 3.325248 4.908588 4.231834 3.422882 15 H 3.437971 2.176596 4.266310 2.564029 2.447904 16 H 2.843215 2.167513 3.461887 2.438076 3.077632 11 12 13 14 15 11 C 0.000000 12 C 1.542404 0.000000 13 H 1.107019 2.174133 0.000000 14 H 1.104298 2.184275 1.767801 0.000000 15 H 2.184266 1.104299 2.890130 2.302615 0.000000 16 H 2.174121 1.107018 2.270053 2.889897 1.767802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664658 4.6144381 2.6679403 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9857187116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000042 0.000000 -0.000224 Rot= 1.000000 0.000001 -0.000149 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715808536455E-03 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139973 0.001726963 -0.002148436 2 6 0.000646151 0.000062330 0.001280996 3 1 -0.000001550 0.000566849 -0.000315147 4 1 -0.000044890 -0.000124471 -0.000555570 5 1 0.000156579 -0.000088032 0.000344984 6 6 0.000643710 -0.000057845 0.001278936 7 6 -0.000132138 -0.001725427 -0.002147974 8 1 0.000155845 0.000088553 0.000344352 9 1 -0.000045490 0.000123801 -0.000554971 10 1 0.000001408 -0.000565989 -0.000314716 11 6 -0.000454697 0.000024707 0.001009805 12 6 -0.000455397 -0.000029943 0.001007552 13 1 -0.000255866 -0.000047105 0.000171482 14 1 0.000091347 -0.000038164 0.000214004 15 1 0.000090854 0.000038171 0.000213569 16 1 -0.000255894 0.000045602 0.000171134 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148436 RMS 0.000705496 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 = 0.033013549 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68748 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089293 1.381863 0.367399 2 6 0 1.245311 0.672865 -0.280201 3 1 0 0.171643 1.280625 1.470630 4 1 0 0.105491 2.466340 0.157794 5 1 0 2.020888 1.281700 -0.727275 6 6 0 1.248974 -0.665951 -0.280372 7 6 0 0.096886 -1.381449 0.367081 8 1 0 2.027875 -1.270414 -0.727599 9 1 0 0.118999 -2.465754 0.157123 10 1 0 0.178801 -1.280123 1.470338 11 6 0 -1.241639 0.767620 -0.110839 12 6 0 -1.237474 -0.774383 -0.110787 13 1 0 -1.449778 1.128820 -1.136548 14 1 0 -2.066898 1.143675 0.519889 15 1 0 -2.060492 -1.154841 0.520231 16 1 0 -1.443997 -1.136762 -1.136405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502811 0.000000 3 H 1.110923 2.141856 0.000000 4 H 1.104666 2.169697 1.770264 0.000000 5 H 2.222476 1.082623 2.872368 2.419807 0.000000 6 C 2.440903 1.338821 2.831221 3.363152 2.142176 7 C 2.763322 2.440914 2.882715 3.853486 3.462911 8 H 3.462903 2.142173 3.845206 4.294510 2.552124 9 H 3.853473 3.363148 3.970318 4.932113 4.294503 10 H 2.882820 2.831253 2.560758 3.970407 3.845221 11 C 1.541878 2.494511 2.182106 2.184622 3.359815 12 C 2.576503 2.878793 2.951194 3.518235 3.901853 13 H 2.166709 2.864391 3.073992 2.425519 3.498057 14 H 2.174661 3.439846 2.435925 2.569013 4.276034 15 H 3.328634 3.861287 3.437612 4.235067 4.914333 16 H 3.309966 3.352643 3.905212 4.130158 4.245206 6 7 8 9 10 6 C 0.000000 7 C 1.502810 0.000000 8 H 1.082624 2.222470 0.000000 9 H 2.169686 1.104667 2.419789 0.000000 10 H 2.141836 1.110924 2.872298 1.770262 0.000000 11 C 2.878719 2.576539 3.901756 3.518217 2.951444 12 C 2.494582 1.541883 3.359912 2.184612 2.182100 13 H 3.352239 3.309761 4.244719 4.129844 3.905269 14 H 3.861370 3.328899 4.914390 4.235296 3.438214 15 H 3.439847 2.174647 4.276118 2.569148 2.435740 16 H 2.864707 2.166717 3.498411 2.425364 3.073944 11 12 13 14 15 11 C 0.000000 12 C 1.542009 0.000000 13 H 1.107188 2.172427 0.000000 14 H 1.104667 2.182807 1.767722 0.000000 15 H 2.182802 1.104668 2.886693 2.298525 0.000000 16 H 2.172419 1.107187 2.265589 2.886471 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537100 4.6108812 2.6477700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651449247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000072 0.000000 -0.000201 Rot= 1.000000 0.000001 -0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115134055147E-02 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.66D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094405 0.001209287 -0.001582295 2 6 0.000468642 0.000069502 0.000958950 3 1 -0.000006556 0.000418224 -0.000294019 4 1 -0.000031002 -0.000160981 -0.000395128 5 1 0.000090966 -0.000069748 0.000268611 6 6 0.000468207 -0.000066896 0.000958219 7 6 -0.000088303 -0.001208656 -0.001582082 8 1 0.000090574 0.000070023 0.000268365 9 1 -0.000031877 0.000160502 -0.000394839 10 1 -0.000004322 -0.000417817 -0.000293717 11 6 -0.000330647 0.000037691 0.000744590 12 6 -0.000330272 -0.000040305 0.000743277 13 1 -0.000185240 -0.000036898 0.000150580 14 1 0.000084891 -0.000031007 0.000149718 15 1 0.000084561 0.000031193 0.000149466 16 1 -0.000185217 0.000035884 0.000150304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582295 RMS 0.000516332 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 = 0.045031440 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 4.94878 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088293 1.391037 0.353953 2 6 0 1.249348 0.672710 -0.272480 3 1 0 0.172217 1.318676 1.459435 4 1 0 0.102474 2.470207 0.116047 5 1 0 2.036352 1.278399 -0.704888 6 6 0 1.253006 -0.665776 -0.272654 7 6 0 0.095933 -1.390622 0.353637 8 1 0 2.043313 -1.267037 -0.705221 9 1 0 0.116003 -2.469625 0.115397 10 1 0 0.179577 -1.318148 1.459135 11 6 0 -1.244544 0.767411 -0.104735 12 6 0 -1.240376 -0.774196 -0.104693 13 1 0 -1.469270 1.126659 -1.127797 14 1 0 -2.062356 1.141684 0.537267 15 1 0 -2.055961 -1.152844 0.537579 16 1 0 -1.463477 -1.134702 -1.127666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502152 0.000000 3 H 1.111022 2.139395 0.000000 4 H 1.105173 2.167319 1.770757 0.000000 5 H 2.220083 1.083149 2.856732 2.415415 0.000000 6 C 2.445338 1.338491 2.847154 3.362916 2.140158 7 C 2.781670 2.445348 2.927269 3.868138 3.465454 8 H 3.465445 2.140155 3.856507 4.290493 2.545445 9 H 3.868125 3.362915 4.020053 4.939851 4.290489 10 H 2.927361 2.847177 2.636834 4.020132 3.856510 11 C 1.541350 2.501321 2.181223 2.182365 3.374252 12 C 2.581463 2.884513 2.970190 3.518256 3.912842 13 H 2.165983 2.885918 3.070036 2.413017 3.534298 14 H 2.172803 3.441368 2.423848 2.574663 4.284980 15 H 3.332098 3.861854 3.452971 4.238282 4.919522 16 H 3.313992 3.370089 3.922709 4.122426 4.272072 6 7 8 9 10 6 C 0.000000 7 C 1.502152 0.000000 8 H 1.083150 2.220077 0.000000 9 H 2.167310 1.105174 2.415400 0.000000 10 H 2.139376 1.111024 2.856669 1.770755 0.000000 11 C 2.884438 2.581490 3.912744 3.518231 2.970415 12 C 2.501384 1.541354 3.374336 2.182358 2.181217 13 H 3.369701 3.313791 4.271603 4.122121 3.922753 14 H 3.861931 3.332342 4.919576 4.238488 3.453531 15 H 3.441363 2.172791 4.285048 2.574796 2.423679 16 H 2.886212 2.165990 3.534621 2.412879 3.069986 11 12 13 14 15 11 C 0.000000 12 C 1.541612 0.000000 13 H 1.107346 2.170802 0.000000 14 H 1.105017 2.181366 1.767601 0.000000 15 H 2.181363 1.105018 2.883369 2.294538 0.000000 16 H 2.170795 1.107345 2.261368 2.883156 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416794 4.6071115 2.6283907 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490538540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 -0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.146055792521E-02 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.28D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.59D-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 -0.000051995 0.000808130 -0.001062053 2 6 0.000290129 0.000078033 0.000666115 3 1 -0.000010252 0.000290499 -0.000272752 4 1 -0.000019254 -0.000187044 -0.000253148 5 1 0.000031826 -0.000056903 0.000197012 6 6 0.000290477 -0.000076611 0.000666097 7 6 -0.000047703 -0.000807885 -0.001061991 8 1 0.000031552 0.000056962 0.000196981 9 1 -0.000020281 0.000186764 -0.000253018 10 1 -0.000008707 -0.000290345 -0.000272588 11 6 -0.000200120 0.000049865 0.000507789 12 6 -0.000199517 -0.000051083 0.000507044 13 1 -0.000118008 -0.000029059 0.000126693 14 1 0.000075057 -0.000024220 0.000090733 15 1 0.000074808 0.000024474 0.000090609 16 1 -0.000118012 0.000028424 0.000126477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062053 RMS 0.000351400 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 = 0.066027422 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21010 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087311 1.399963 0.340431 2 6 0 1.253195 0.672555 -0.264674 3 1 0 0.172713 1.357020 1.447445 4 1 0 0.099573 2.473006 0.074103 5 1 0 2.051154 1.275225 -0.682255 6 6 0 1.256852 -0.665603 -0.264845 7 6 0 0.094999 -1.399547 0.340117 8 1 0 2.058096 -1.263791 -0.682583 9 1 0 0.113114 -2.472428 0.073463 10 1 0 0.180276 -1.356478 1.447137 11 6 0 -1.247278 0.767217 -0.098604 12 6 0 -1.243107 -0.774018 -0.098569 13 1 0 -1.488548 1.124551 -1.118735 14 1 0 -2.057434 1.139740 0.554592 15 1 0 -2.051048 -1.150888 0.554879 16 1 0 -1.482745 -1.132691 -1.118614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501519 0.000000 3 H 1.111133 2.137120 0.000000 4 H 1.105668 2.165003 1.771113 0.000000 5 H 2.217684 1.083662 2.840924 2.411519 0.000000 6 C 2.449642 1.338163 2.863267 3.362298 2.138214 7 C 2.799520 2.449652 2.971680 3.881681 3.467880 8 H 3.467872 2.138212 3.867860 4.286262 2.539026 9 H 3.881668 3.362296 4.068912 4.945452 4.286258 10 H 2.971768 2.863289 2.713508 4.068990 3.867861 11 C 1.540859 2.507769 2.180483 2.180263 3.387975 12 C 2.586296 2.889928 2.989319 3.517921 3.923294 13 H 2.165260 2.907039 3.065796 2.400692 3.569693 14 H 2.171063 3.442343 2.412044 2.580919 4.292860 15 H 3.335477 3.861946 3.468630 4.241335 4.923879 16 H 3.317864 3.387255 3.940033 4.114286 4.298478 6 7 8 9 10 6 C 0.000000 7 C 1.501518 0.000000 8 H 1.083663 2.217678 0.000000 9 H 2.164996 1.105669 2.411506 0.000000 10 H 2.137102 1.111135 2.840864 1.771111 0.000000 11 C 2.889858 2.586320 3.923203 3.517893 2.989532 12 C 2.507827 1.540862 3.388051 2.180258 2.180478 13 H 3.386887 3.317671 4.298034 4.113990 3.940073 14 H 3.862025 3.335708 4.923937 4.241524 3.469162 15 H 3.442332 2.171052 4.292915 2.581051 2.411886 16 H 2.907316 2.165267 3.569995 2.400565 3.065745 11 12 13 14 15 11 C 0.000000 12 C 1.541241 0.000000 13 H 1.107505 2.169227 0.000000 14 H 1.105347 2.179959 1.767451 0.000000 15 H 2.179957 1.105348 2.880106 2.290638 0.000000 16 H 2.169220 1.107503 2.257249 2.879901 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296554 4.6038763 2.6098613 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376145912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 -0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165859127796E-02 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015053 0.000482530 -0.000597128 2 6 0.000134748 0.000085932 0.000405661 3 1 -0.000013421 0.000177215 -0.000252973 4 1 -0.000009360 -0.000206465 -0.000126915 5 1 -0.000016635 -0.000045968 0.000130937 6 6 0.000135279 -0.000085340 0.000405784 7 6 -0.000012408 -0.000482400 -0.000597144 8 1 -0.000016881 0.000045838 0.000130973 9 1 -0.000010485 0.000206338 -0.000126841 10 1 -0.000012488 -0.000177181 -0.000252914 11 6 -0.000086903 0.000060359 0.000298503 12 6 -0.000086363 -0.000060795 0.000298169 13 1 -0.000058683 -0.000022460 0.000102905 14 1 0.000063791 -0.000018311 0.000039132 15 1 0.000063596 0.000018576 0.000039099 16 1 -0.000058731 0.000022130 0.000102752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597144 RMS 0.000211563 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 = 0.109183978 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.47142 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086353 1.408692 0.326856 2 6 0 1.256804 0.672401 -0.256779 3 1 0 0.173121 1.395731 1.434632 4 1 0 0.096796 2.474755 0.031952 5 1 0 2.065236 1.272149 -0.659470 6 6 0 1.260462 -0.665432 -0.256947 7 6 0 0.094087 -1.408278 0.326541 8 1 0 2.072164 -1.260645 -0.659792 9 1 0 0.110345 -2.474180 0.031314 10 1 0 0.180891 -1.395182 1.434315 11 6 0 -1.249798 0.767042 -0.092450 12 6 0 -1.245624 -0.773858 -0.092419 13 1 0 -1.507517 1.122475 -1.109392 14 1 0 -2.052135 1.137836 0.571810 15 1 0 -2.045754 -1.148964 0.572083 16 1 0 -1.501712 -1.130715 -1.109274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500903 0.000000 3 H 1.111245 2.135052 0.000000 4 H 1.106150 2.162745 1.771336 0.000000 5 H 2.215279 1.084168 2.825002 2.408129 0.000000 6 C 2.453844 1.337838 2.879608 3.361303 2.136330 7 C 2.816981 2.453854 3.016054 3.894193 3.470207 8 H 3.470199 2.136328 3.879344 4.281799 2.532803 9 H 3.894177 3.361300 4.116971 4.948953 4.281794 10 H 3.016142 2.879633 2.790924 4.117051 3.879349 11 C 1.540399 2.513765 2.179892 2.178319 3.400896 12 C 2.591038 2.894965 3.008628 3.517250 3.933126 13 H 2.164521 2.927625 3.061254 2.388545 3.604081 14 H 2.169446 3.442712 2.400570 2.587798 4.299632 15 H 3.338806 3.861512 3.484663 4.244243 4.927347 16 H 3.321597 3.404025 3.957203 4.105732 4.324257 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 1.084169 2.215273 0.000000 9 H 2.162738 1.106151 2.408117 0.000000 10 H 2.135035 1.111247 2.824942 1.771334 0.000000 11 C 2.894900 2.591061 3.933042 3.517218 3.008836 12 C 2.513820 1.540403 3.400969 2.178314 2.179887 13 H 3.403672 3.321408 4.323832 4.105438 3.957243 14 H 3.861594 3.339031 4.927413 4.244421 3.485183 15 H 3.442696 2.169436 4.299678 2.587931 2.400420 16 H 2.927893 2.164528 3.604373 2.388424 3.061200 11 12 13 14 15 11 C 0.000000 12 C 1.540906 0.000000 13 H 1.107666 2.167695 0.000000 14 H 1.105655 2.178586 1.767282 0.000000 15 H 2.178584 1.105656 2.876890 2.286810 0.000000 16 H 2.167689 1.107665 2.253198 2.876688 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174282 4.6014120 2.5921884 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5308932519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 -0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.175964660880E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015859 0.000211474 -0.000190174 2 6 0.000010920 0.000092995 0.000175618 3 1 -0.000016066 0.000075242 -0.000233845 4 1 -0.000001203 -0.000219724 -0.000015137 5 1 -0.000055015 -0.000036585 0.000072211 6 6 0.000011446 -0.000093006 0.000175618 7 6 0.000017065 -0.000211362 -0.000190234 8 1 -0.000055235 0.000036287 0.000072242 9 1 -0.000002396 0.000219714 -0.000015078 10 1 -0.000015678 -0.000075263 -0.000233866 11 6 0.000001267 0.000068625 0.000115762 12 6 0.000001684 -0.000068592 0.000115775 13 1 -0.000008321 -0.000016764 0.000080601 14 1 0.000052096 -0.000013284 -0.000005030 15 1 0.000051979 0.000013548 -0.000005010 16 1 -0.000008402 0.000016694 0.000080548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233866 RMS 0.000105539 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 = 0.228047369 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 = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73277 # 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 0.366196 1.415883 0.518670 2 6 0 1.229928 0.714742 -0.278498 3 1 0 0.021353 1.036036 1.475752 4 1 0 0.237386 2.484282 0.408914 5 1 0 1.810968 1.225303 -1.046481 6 6 0 1.234080 -0.708046 -0.278595 7 6 0 0.374387 -1.414346 0.518313 8 1 0 1.818272 -1.215090 -1.046527 9 1 0 0.251738 -2.483428 0.408258 10 1 0 0.026900 -1.036665 1.475261 11 6 0 -1.501085 0.679736 -0.256330 12 6 0 -1.497487 -0.687412 -0.256142 13 1 0 -1.312698 1.242314 -1.163198 14 1 0 -2.003917 1.244590 0.519107 15 1 0 -1.996942 -1.254694 0.519673 16 1 0 -1.306089 -1.249275 -1.162803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368616 0.000000 3 H 1.085913 2.154362 0.000000 4 H 1.081718 2.142183 1.811693 0.000000 5 H 2.138546 1.089990 3.098419 2.485831 0.000000 6 C 2.428977 1.422794 2.755043 3.414238 2.158770 7 C 2.830241 2.428965 2.654373 3.902568 3.388228 8 H 3.388271 2.158765 3.828625 4.278183 2.440404 9 H 3.902553 3.414203 3.685003 4.967731 4.278102 10 H 2.654276 2.755063 2.072708 3.684897 3.828652 11 C 2.151575 2.731328 2.333425 2.592531 3.448431 12 C 2.915047 3.066811 2.876909 3.675830 3.902434 13 H 2.382749 2.743351 2.964170 2.533137 3.125892 14 H 2.376296 3.372636 2.249530 2.563673 4.123686 15 H 3.566007 3.863735 3.199226 4.357112 4.806600 16 H 3.567486 3.327272 3.734530 4.334980 3.981597 6 7 8 9 10 6 C 0.000000 7 C 1.368574 0.000000 8 H 1.089996 2.138510 0.000000 9 H 2.142136 1.081708 2.485781 0.000000 10 H 2.154364 1.085882 3.098428 1.811677 0.000000 11 C 3.067175 2.915930 3.902936 3.676911 2.877356 12 C 2.731738 2.152238 3.449262 2.593625 2.333129 13 H 3.327537 3.568134 3.981886 4.335676 3.734934 14 H 3.864420 3.567390 4.807324 4.358714 3.200402 15 H 3.372767 2.376698 4.124367 2.564910 2.248694 16 H 2.743577 2.382730 3.126711 2.533416 2.963350 11 12 13 14 15 11 C 0.000000 12 C 1.367153 0.000000 13 H 1.083695 2.140267 0.000000 14 H 1.083145 2.142455 1.818775 0.000000 15 H 2.142446 1.083121 3.087927 2.499294 0.000000 16 H 2.140280 1.083678 2.491597 3.087903 1.818799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834149 3.8274305 2.4373504 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9254041981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000875 0.000002 -0.002919 Rot= 0.999999 -0.000003 0.001453 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) = 0.111878029443 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.92D-03 Max=3.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.11D-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=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.08D-07 Max=1.25D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.94D-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 0.010086389 0.003836149 0.003821884 2 6 -0.000159870 0.002570942 0.000630295 3 1 -0.000501952 -0.000065235 -0.000625138 4 1 0.000425334 0.000213498 0.000280674 5 1 -0.000232332 -0.000163927 -0.000291993 6 6 -0.000140518 -0.002562027 0.000615100 7 6 0.010092566 -0.003775695 0.003824803 8 1 -0.000235882 0.000162934 -0.000295108 9 1 0.000415440 -0.000208496 0.000278800 10 1 -0.000493718 0.000061451 -0.000610242 11 6 -0.010438398 -0.002443155 -0.004161858 12 6 -0.010454033 0.002375929 -0.004169052 13 1 0.000362176 0.000022663 0.000290762 14 1 0.000459763 0.000019845 0.000061557 15 1 0.000452837 -0.000021835 0.000058979 16 1 0.000362198 -0.000023042 0.000290539 ------------------------------------------------------------------- Cartesian Forces: Max 0.010454033 RMS 0.003364703 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 = 0.000023612 at pt 19 Maximum DWI gradient std dev = 0.033794759 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383352 1.422015 0.524399 2 6 0 1.229350 0.719387 -0.277110 3 1 0 0.011059 1.034016 1.467456 4 1 0 0.246818 2.489081 0.414630 5 1 0 1.807212 1.222711 -1.052471 6 6 0 1.233517 -0.712687 -0.277227 7 6 0 0.391549 -1.420361 0.524051 8 1 0 1.814420 -1.212508 -1.052588 9 1 0 0.261031 -2.488134 0.413934 10 1 0 0.016766 -1.034729 1.467075 11 6 0 -1.518382 0.674642 -0.263204 12 6 0 -1.514815 -0.682441 -0.263026 13 1 0 -1.306021 1.244400 -1.160013 14 1 0 -1.997288 1.246658 0.521766 15 1 0 -1.990389 -1.256773 0.522257 16 1 0 -1.299403 -1.251347 -1.159632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360815 0.000000 3 H 1.085588 2.150985 0.000000 4 H 1.081351 2.139086 1.811420 0.000000 5 H 2.133921 1.090157 3.100291 2.488153 0.000000 6 C 2.433586 1.432081 2.754868 3.421047 2.162381 7 C 2.842388 2.433576 2.656831 3.913650 3.387528 8 H 3.387559 2.162381 3.827480 4.279236 2.435229 9 H 3.913621 3.421020 3.684825 4.977235 4.279180 10 H 2.656805 2.754898 2.068752 3.684807 3.827511 11 C 2.189858 2.748132 2.337418 2.620607 3.461632 12 C 2.941396 3.081519 2.875601 3.690680 3.910075 13 H 2.392232 2.735555 2.946617 2.537724 3.115165 14 H 2.387091 3.365622 2.230023 2.567315 4.117404 15 H 3.579184 3.861466 3.185421 4.364413 4.800977 16 H 3.579733 3.325241 3.720455 4.342799 3.972845 6 7 8 9 10 6 C 0.000000 7 C 1.360794 0.000000 8 H 1.090162 2.133906 0.000000 9 H 2.139076 1.081342 2.488157 0.000000 10 H 2.150996 1.085573 3.100301 1.811396 0.000000 11 C 3.081854 2.942218 3.910502 3.691609 2.876194 12 C 2.748535 2.190488 3.462396 2.621532 2.337326 13 H 3.325470 3.580330 3.973045 4.343359 3.720992 14 H 3.862062 3.580438 4.801584 4.365811 3.186652 15 H 3.365824 2.387550 4.118090 2.568438 2.229497 16 H 2.735777 2.392211 3.115905 2.537855 2.945983 11 12 13 14 15 11 C 0.000000 12 C 1.357088 0.000000 13 H 1.083507 2.135625 0.000000 14 H 1.082928 2.137779 1.818306 0.000000 15 H 2.137780 1.082911 3.090996 2.503440 0.000000 16 H 2.135642 1.083494 2.495755 3.090982 1.818308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606715 3.7812815 2.4149728 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7312391881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000351 0.000000 -0.000118 Rot= 1.000000 -0.000001 -0.000046 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.109544175017 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.18D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.38D-05 Max=6.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.20D-07 Max=4.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.59D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-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 0.015315000 0.005933843 0.005796915 2 6 -0.000042641 0.003472779 0.000857296 3 1 -0.000633606 -0.000052029 -0.000723104 4 1 0.000833426 0.000405584 0.000506014 5 1 -0.000275474 -0.000219569 -0.000429850 6 6 -0.000032168 -0.003472112 0.000848978 7 6 0.015329401 -0.005840598 0.005789434 8 1 -0.000279657 0.000218331 -0.000431809 9 1 0.000833230 -0.000399957 0.000505378 10 1 -0.000631209 0.000049387 -0.000719594 11 6 -0.016016730 -0.003429305 -0.006366432 12 6 -0.016026931 0.003330747 -0.006363847 13 1 0.000378178 0.000085846 0.000285473 14 1 0.000436242 0.000088476 0.000080702 15 1 0.000433738 -0.000087385 0.000079186 16 1 0.000379201 -0.000084040 0.000285260 ------------------------------------------------------------------- Cartesian Forces: Max 0.016026931 RMS 0.005112085 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 = 0.000017221 at pt 45 Maximum DWI gradient std dev = 0.020757841 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 0.52229 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400305 1.428551 0.530640 2 6 0 1.229325 0.723170 -0.276140 3 1 0 0.003210 1.033358 1.460190 4 1 0 0.259095 2.494746 0.421714 5 1 0 1.804213 1.220129 -1.058061 6 6 0 1.233504 -0.716469 -0.276266 7 6 0 0.408518 -1.426794 0.530284 8 1 0 1.811377 -1.209941 -1.058200 9 1 0 0.273321 -2.493725 0.421016 10 1 0 0.008942 -1.034111 1.459823 11 6 0 -1.536097 0.670760 -0.270228 12 6 0 -1.532540 -0.678666 -0.270044 13 1 0 -1.302026 1.246195 -1.157759 14 1 0 -1.993445 1.248470 0.523135 15 1 0 -1.986564 -1.258573 0.523607 16 1 0 -1.295391 -1.253124 -1.157379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354891 0.000000 3 H 1.085323 2.148120 0.000000 4 H 1.081007 2.137014 1.810957 0.000000 5 H 2.130345 1.090351 3.101627 2.490336 0.000000 6 C 2.438529 1.439644 2.755140 3.427615 2.165023 7 C 2.855357 2.438522 2.661081 3.925887 3.387773 8 H 3.387798 2.165022 3.826768 4.280705 2.430081 9 H 3.925862 3.427591 3.686890 4.988491 4.280656 10 H 2.661062 2.755166 2.067477 3.686879 3.826792 11 C 2.228293 2.765924 2.344204 2.651117 3.475652 12 C 2.969402 3.097269 2.878066 3.709316 3.919224 13 H 2.404554 2.731034 2.933019 2.547688 3.107948 14 H 2.400527 3.361700 2.216073 2.576321 4.113781 15 H 3.594138 3.861197 3.176372 4.375016 4.797461 16 H 3.593908 3.325133 3.710261 4.353905 3.966660 6 7 8 9 10 6 C 0.000000 7 C 1.354875 0.000000 8 H 1.090355 2.130333 0.000000 9 H 2.137006 1.080999 2.490341 0.000000 10 H 2.148128 1.085313 3.101633 1.810936 0.000000 11 C 3.097600 2.970199 3.919633 3.710225 2.878681 12 C 2.766309 2.228885 3.476381 2.652006 2.344131 13 H 3.325356 3.594485 3.966838 4.354452 3.710818 14 H 3.861764 3.595347 4.798029 4.376377 3.177596 15 H 3.361921 2.400992 4.114467 2.577441 2.215610 16 H 2.731239 2.404511 3.108651 2.547798 2.932405 11 12 13 14 15 11 C 0.000000 12 C 1.349430 0.000000 13 H 1.083340 2.132197 0.000000 14 H 1.082747 2.134343 1.817545 0.000000 15 H 2.134343 1.082734 3.093452 2.507052 0.000000 16 H 2.132207 1.083331 2.499328 3.093442 1.817544 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352998 3.7316488 2.3907896 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4976293087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000377 0.000001 -0.000093 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.106580860806 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.76D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017278570 0.007054228 0.006933829 2 6 0.000414331 0.003234018 0.000648456 3 1 -0.000505336 0.000055098 -0.000664215 4 1 0.001225323 0.000542578 0.000697785 5 1 -0.000228468 -0.000235052 -0.000447785 6 6 0.000423486 -0.003230891 0.000640303 7 6 0.017296110 -0.006950969 0.006924572 8 1 -0.000232066 0.000233883 -0.000449380 9 1 0.001227138 -0.000535460 0.000697748 10 1 -0.000503400 -0.000057512 -0.000663227 11 6 -0.018579309 -0.002900553 -0.007359308 12 6 -0.018583327 0.002789675 -0.007353785 13 1 0.000177821 0.000094822 0.000199578 14 1 0.000205859 0.000099211 -0.000001500 15 1 0.000204179 -0.000098873 -0.000002716 16 1 0.000179089 -0.000094205 0.000199643 ------------------------------------------------------------------- Cartesian Forces: Max 0.018583327 RMS 0.005837549 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 = 0.000010751 at pt 45 Maximum DWI gradient std dev = 0.011156402 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78346 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416995 1.435343 0.537246 2 6 0 1.229785 0.726166 -0.275521 3 1 0 -0.001931 1.034229 1.454272 4 1 0 0.274583 2.501241 0.430201 5 1 0 1.802120 1.217634 -1.063064 6 6 0 1.233973 -0.719462 -0.275654 7 6 0 0.425225 -1.433487 0.536880 8 1 0 1.809247 -1.207457 -1.063219 9 1 0 0.288835 -2.500132 0.429504 10 1 0 0.003820 -1.035007 1.453910 11 6 0 -1.554088 0.667971 -0.277336 12 6 0 -1.550535 -0.675983 -0.277146 13 1 0 -1.301076 1.247695 -1.156612 14 1 0 -1.992774 1.249998 0.523106 15 1 0 -1.985906 -1.260104 0.523565 16 1 0 -1.294424 -1.254623 -1.156231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350611 0.000000 3 H 1.085048 2.145743 0.000000 4 H 1.080684 2.135731 1.810333 0.000000 5 H 2.127665 1.090565 3.102454 2.492159 0.000000 6 C 2.443653 1.445634 2.756000 3.433888 2.166829 7 C 2.868841 2.443648 2.667150 3.939055 3.388820 8 H 3.388841 2.166828 3.826654 4.282515 2.425102 9 H 3.939035 3.433868 3.691395 5.001393 4.282473 10 H 2.667136 2.756021 2.069243 3.691387 3.826674 11 C 2.266621 2.784482 2.354104 2.684311 3.490506 12 C 2.998684 3.113873 2.884581 3.731776 3.929853 13 H 2.419944 2.730123 2.924049 2.563602 3.104751 14 H 2.416927 3.361115 2.208412 2.591360 4.113174 15 H 3.611032 3.863221 3.172749 4.389333 4.796428 16 H 3.610087 3.327282 3.704606 4.368646 3.963498 6 7 8 9 10 6 C 0.000000 7 C 1.350598 0.000000 8 H 1.090568 2.127656 0.000000 9 H 2.135725 1.080678 2.492164 0.000000 10 H 2.145749 1.085041 3.102458 1.810313 0.000000 11 C 3.114202 2.999458 3.930250 3.732675 2.885207 12 C 2.784848 2.267174 3.491204 2.685173 2.354034 13 H 3.327501 3.610646 3.963660 4.369186 3.705173 14 H 3.863765 3.612201 4.796965 4.390669 3.173961 15 H 3.361348 2.417393 4.113859 2.592482 2.207990 16 H 2.730312 2.419877 3.105422 2.563699 2.923440 11 12 13 14 15 11 C 0.000000 12 C 1.343959 0.000000 13 H 1.083154 2.129842 0.000000 14 H 1.082547 2.131991 1.816563 0.000000 15 H 2.131990 1.082536 3.095326 2.510112 0.000000 16 H 2.129847 1.083146 2.502327 3.095318 1.816560 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079449 3.6791458 2.3651374 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2273606136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000402 0.000001 -0.000059 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.103398430072 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=4.24D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.22D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017508691 0.007338653 0.007304084 2 6 0.000803714 0.002657198 0.000425762 3 1 -0.000294393 0.000180439 -0.000528484 4 1 0.001537089 0.000620042 0.000828169 5 1 -0.000153969 -0.000228138 -0.000407601 6 6 0.000809726 -0.002652305 0.000418452 7 6 0.017528150 -0.007235253 0.007293472 8 1 -0.000157112 0.000227314 -0.000408843 9 1 0.001539890 -0.000611366 0.000828281 10 1 -0.000292696 -0.000181644 -0.000528102 11 6 -0.019259164 -0.002145344 -0.007598381 12 6 -0.019258389 0.002032247 -0.007592103 13 1 -0.000078637 0.000086920 0.000087944 14 1 -0.000077170 0.000092950 -0.000105036 15 1 -0.000078351 -0.000093952 -0.000105792 16 1 -0.000077378 -0.000087761 0.000088180 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259164 RMS 0.005979900 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 = 0.000006168 at pt 34 Maximum DWI gradient std dev = 0.007657625 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 = 1.04466 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433408 1.442170 0.544015 2 6 0 1.230599 0.728529 -0.275121 3 1 0 -0.004556 1.036540 1.449757 4 1 0 0.293070 2.508341 0.439846 5 1 0 1.800853 1.215238 -1.067439 6 6 0 1.234792 -0.721819 -0.275261 7 6 0 0.441657 -1.440217 0.543640 8 1 0 1.807947 -1.205068 -1.067606 9 1 0 0.307355 -2.507128 0.439150 10 1 0 0.001213 -1.037328 1.449396 11 6 0 -1.572197 0.665971 -0.284458 12 6 0 -1.568643 -0.674090 -0.284263 13 1 0 -1.302997 1.248937 -1.156526 14 1 0 -1.995100 1.251284 0.521787 15 1 0 -1.988242 -1.261407 0.522238 16 1 0 -1.296329 -1.255881 -1.156142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347509 0.000000 3 H 1.084766 2.143755 0.000000 4 H 1.080401 2.134917 1.809613 0.000000 5 H 2.125603 1.090799 3.102855 2.493478 0.000000 6 C 2.448730 1.450354 2.757444 3.439790 2.167986 7 C 2.882398 2.448726 2.674786 3.952715 3.390344 8 H 3.390361 2.167985 3.827152 4.284468 2.420316 9 H 3.952700 3.439773 3.698135 5.015489 4.284432 10 H 2.674774 2.757463 2.073876 3.698127 3.827168 11 C 2.304627 2.803510 2.366922 2.719956 3.506026 12 C 3.028664 3.131003 2.894727 3.757415 3.941628 13 H 2.438089 2.732546 2.919549 2.584943 3.105311 14 H 2.436100 3.363551 2.206696 2.612016 4.115362 15 H 3.629627 3.867372 3.174249 4.407059 4.797717 16 H 3.627947 3.331583 3.703320 4.386653 3.963185 6 7 8 9 10 6 C 0.000000 7 C 1.347500 0.000000 8 H 1.090802 2.125596 0.000000 9 H 2.134912 1.080396 2.493482 0.000000 10 H 2.143759 1.084760 3.102858 1.809594 0.000000 11 C 3.131331 3.029419 3.942015 3.758309 2.895358 12 C 2.803855 2.305142 3.506698 2.720795 2.366846 13 H 3.331798 3.628488 3.963334 4.387190 3.703889 14 H 3.867897 3.630763 4.798230 4.408378 3.175448 15 H 3.363793 2.436562 4.116046 2.613138 2.206300 16 H 2.732717 2.437997 3.105955 2.585030 2.918939 11 12 13 14 15 11 C 0.000000 12 C 1.340066 0.000000 13 H 1.082968 2.128248 0.000000 14 H 1.082345 2.130410 1.815419 0.000000 15 H 2.130409 1.082335 3.096714 2.512701 0.000000 16 H 2.128250 1.082963 2.504826 3.096708 1.815416 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797912 3.6248567 2.3386093 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9304232927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000421 0.000001 -0.000025 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.100218346067 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.85D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016856797 0.007092020 0.007174176 2 6 0.001061434 0.002061045 0.000278696 3 1 -0.000088489 0.000289086 -0.000377829 4 1 0.001749203 0.000643924 0.000895883 5 1 -0.000081447 -0.000211729 -0.000345430 6 6 0.001064576 -0.002054964 0.000272221 7 6 0.016876517 -0.006993300 0.007163621 8 1 -0.000084171 0.000211271 -0.000346413 9 1 0.001752313 -0.000634114 0.000895974 10 1 -0.000086724 -0.000289176 -0.000377803 11 6 -0.018870926 -0.001502540 -0.007408201 12 6 -0.018867539 0.001392848 -0.007402153 13 1 -0.000310198 0.000073272 -0.000014769 14 1 -0.000330750 0.000080743 -0.000196553 15 1 -0.000331570 -0.000082980 -0.000196990 16 1 -0.000309026 -0.000075405 -0.000014431 ------------------------------------------------------------------- Cartesian Forces: Max 0.018870926 RMS 0.005805320 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= -0.0001500629 Current lowest Hessian eigenvalue = 0.0000209804 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 = 0.005491750 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 = 1.30588 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449558 1.448879 0.550811 2 6 0 1.231671 0.730391 -0.274841 3 1 0 -0.004994 1.040123 1.446571 4 1 0 0.314194 2.515811 0.450362 5 1 0 1.800301 1.212936 -1.071210 6 6 0 1.235867 -0.723676 -0.274987 7 6 0 0.457826 -1.446832 0.550426 8 1 0 1.807366 -1.202769 -1.071388 9 1 0 0.328516 -2.514481 0.449667 10 1 0 0.000795 -1.040910 1.446208 11 6 0 -1.590330 0.664521 -0.291551 12 6 0 -1.586774 -0.672744 -0.291350 13 1 0 -1.307449 1.249961 -1.157390 14 1 0 -2.000102 1.252370 0.519354 15 1 0 -1.993250 -1.262524 0.519801 16 1 0 -1.300767 -1.256935 -1.157002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345224 0.000000 3 H 1.084475 2.142087 0.000000 4 H 1.080166 2.134340 1.808859 0.000000 5 H 2.123941 1.091051 3.102930 2.494229 0.000000 6 C 2.453613 1.454074 2.759435 3.445270 2.168645 7 C 2.895722 2.453610 2.683695 3.966507 3.392095 8 H 3.392109 2.168645 3.828228 4.286388 2.415715 9 H 3.966498 3.445258 3.706785 5.030313 4.286357 10 H 2.683686 2.759452 2.081040 3.706776 3.828242 11 C 2.342207 2.822820 2.382317 2.757702 3.522074 12 C 3.058949 3.148443 2.907973 3.785591 3.954269 13 H 2.458575 2.737878 2.919081 2.610932 3.109165 14 H 2.457731 3.368615 2.210257 2.637614 4.120013 15 H 3.649654 3.873407 3.180290 4.427746 4.801067 16 H 3.647148 3.337802 3.705954 4.407418 3.965381 6 7 8 9 10 6 C 0.000000 7 C 1.345217 0.000000 8 H 1.091053 2.123936 0.000000 9 H 2.134336 1.080161 2.494232 0.000000 10 H 2.142090 1.084470 3.102932 1.808842 0.000000 11 C 3.148770 3.059686 3.954650 3.786480 2.908604 12 C 2.823147 2.342687 3.522722 2.758520 2.382231 13 H 3.338013 3.647673 3.965521 4.407952 3.706523 14 H 3.873916 3.650762 4.801560 4.429050 3.181474 15 H 3.368863 2.458186 4.120696 2.638733 2.209877 16 H 2.738033 2.458458 3.109784 2.611009 2.918464 11 12 13 14 15 11 C 0.000000 12 C 1.337270 0.000000 13 H 1.082793 2.127169 0.000000 14 H 1.082148 2.129353 1.814179 0.000000 15 H 2.129351 1.082140 3.097721 2.514903 0.000000 16 H 2.127169 1.082789 2.506906 3.097717 1.814175 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2517059 3.5696067 2.3116434 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6153912915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.971580955102E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.89D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015780667 0.006551222 0.006757337 2 6 0.001208633 0.001553701 0.000207640 3 1 0.000076968 0.000367319 -0.000242433 4 1 0.001862333 0.000626303 0.000909686 5 1 -0.000022338 -0.000192242 -0.000281150 6 6 0.001209621 -0.001546950 0.000201957 7 6 0.015799612 -0.006459465 0.006747581 8 1 -0.000024697 0.000192094 -0.000281944 9 1 0.001865362 -0.000615856 0.000909693 10 1 0.000078859 -0.000366535 -0.000242609 11 6 -0.017910814 -0.001036982 -0.006987611 12 6 -0.017906522 0.000933657 -0.006982253 13 1 -0.000484835 0.000059102 -0.000095252 14 1 -0.000524248 0.000067703 -0.000262777 15 1 -0.000524817 -0.000070884 -0.000263002 16 1 -0.000483784 -0.000062188 -0.000094863 ------------------------------------------------------------------- Cartesian Forces: Max 0.017910814 RMS 0.005466704 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004118390 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56714 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465470 1.455374 0.557549 2 6 0 1.232947 0.731864 -0.274610 3 1 0 -0.003610 1.044769 1.444571 4 1 0 0.337514 2.523434 0.461465 5 1 0 1.800344 1.210716 -1.074441 6 6 0 1.237143 -0.725141 -0.274761 7 6 0 0.473757 -1.453235 0.557155 8 1 0 1.807382 -1.200549 -1.074628 9 1 0 0.351873 -2.521975 0.460769 10 1 0 0.002203 -1.045545 1.444205 11 6 0 -1.608445 0.663446 -0.298586 12 6 0 -1.604884 -0.671773 -0.298380 13 1 0 -1.314026 1.250807 -1.159064 14 1 0 -2.007401 1.253291 0.516006 15 1 0 -2.000554 -1.263488 0.516450 16 1 0 -1.307331 -1.257822 -1.158671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343494 0.000000 3 H 1.084177 2.140693 0.000000 4 H 1.079980 2.133854 1.808125 0.000000 5 H 2.122531 1.091315 3.102775 2.494416 0.000000 6 C 2.458225 1.457012 2.761911 3.450305 2.168923 7 C 2.908621 2.458223 2.693587 3.980153 3.393902 8 H 3.393915 2.168922 3.829818 4.288140 2.411275 9 H 3.980148 3.450296 3.716974 5.045429 4.288113 10 H 2.693579 2.761927 2.090322 3.716964 3.829830 11 C 2.379337 2.842317 2.399896 2.797139 3.538544 12 C 3.089295 3.166078 2.923778 3.815708 3.967571 13 H 2.480971 2.745657 2.922081 2.640696 3.115777 14 H 2.481462 3.375917 2.218309 2.667370 4.126773 15 H 3.670855 3.881074 3.190179 4.450883 4.806188 16 H 3.667379 3.345658 3.711938 4.430378 3.969687 6 7 8 9 10 6 C 0.000000 7 C 1.343489 0.000000 8 H 1.091316 2.122527 0.000000 9 H 2.133850 1.079977 2.494417 0.000000 10 H 2.140696 1.084174 3.102776 1.808109 0.000000 11 C 3.166403 3.090015 3.967945 3.816591 2.924407 12 C 2.842627 2.379784 3.539170 2.797937 2.399800 13 H 3.345867 3.667890 3.969819 4.430909 3.712505 14 H 3.881568 3.671937 4.806663 4.452174 3.191348 15 H 3.376168 2.481909 4.127453 2.668483 2.217941 16 H 2.745795 2.480830 3.116373 2.640762 2.921456 11 12 13 14 15 11 C 0.000000 12 C 1.335224 0.000000 13 H 1.082634 2.126426 0.000000 14 H 1.081963 2.128642 1.812908 0.000000 15 H 2.128640 1.081956 3.098443 2.516788 0.000000 16 H 2.126425 1.082632 2.508638 3.098440 1.812905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242672 3.5139698 2.2845348 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2889233174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.942797293340E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.20D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.74D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014520853 0.005876598 0.006200423 2 6 0.001285017 0.001152658 0.000187786 3 1 0.000195824 0.000413549 -0.000133171 4 1 0.001888686 0.000580113 0.000882477 5 1 0.000021003 -0.000172527 -0.000223986 6 6 0.001284561 -0.001145568 0.000182842 7 6 0.014538440 -0.005792726 0.006191796 8 1 0.000018961 0.000172614 -0.000224638 9 1 0.001891421 -0.000569484 0.000882395 10 1 0.000197811 -0.000412161 -0.000133457 11 6 -0.016670106 -0.000717516 -0.006454664 12 6 -0.016665944 0.000621942 -0.006450151 13 1 -0.000598688 0.000046290 -0.000151314 14 1 -0.000654828 0.000055521 -0.000302667 15 1 -0.000655236 -0.000059329 -0.000302762 16 1 -0.000597774 -0.000049973 -0.000150909 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670106 RMS 0.005051223 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003252172 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82841 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481175 1.461603 0.564187 2 6 0 1.234403 0.733031 -0.274381 3 1 0 -0.000729 1.050264 1.443594 4 1 0 0.362568 2.531023 0.472901 5 1 0 1.800870 1.208565 -1.077216 6 6 0 1.238598 -0.726301 -0.274537 7 6 0 0.489480 -1.459373 0.563783 8 1 0 1.807882 -1.198396 -1.077411 9 1 0 0.376962 -2.529423 0.472205 10 1 0 0.005110 -1.051020 1.443223 11 6 0 -1.626533 0.662628 -0.305554 12 6 0 -1.622970 -0.671059 -0.305344 13 1 0 -1.322338 1.251503 -1.161408 14 1 0 -2.016645 1.254073 0.511929 15 1 0 -2.009802 -1.264323 0.512372 16 1 0 -1.315631 -1.258569 -1.161010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342149 0.000000 3 H 1.083876 2.139538 0.000000 4 H 1.079843 2.133378 1.807450 0.000000 5 H 2.121279 1.091587 3.102467 2.494087 0.000000 6 C 2.462533 1.459338 2.764794 3.454888 2.168905 7 C 2.920987 2.462532 2.704191 3.993448 3.395661 8 H 3.395672 2.168905 3.831842 4.289635 2.406971 9 H 3.993445 3.454881 3.728325 5.060466 4.289612 10 H 2.704185 2.764808 2.101292 3.728315 3.831852 11 C 2.416039 2.861973 2.419302 2.837854 3.555362 12 C 3.119576 3.183867 2.941666 3.847253 3.981388 13 H 2.504890 2.755459 2.927999 2.673396 3.124637 14 H 2.506971 3.385126 2.230124 2.700514 4.135320 15 H 3.693010 3.890151 3.203258 4.475974 4.812815 16 H 3.688381 3.354886 3.720704 4.455000 3.975720 6 7 8 9 10 6 C 0.000000 7 C 1.342145 0.000000 8 H 1.091588 2.121276 0.000000 9 H 2.133375 1.079840 2.494088 0.000000 10 H 2.139541 1.083873 3.102467 1.807436 0.000000 11 C 3.184190 3.120281 3.981756 3.848129 2.942290 12 C 2.862267 2.416457 3.555969 2.838631 2.419194 13 H 3.355092 3.688877 3.975844 4.455526 3.721268 14 H 3.890632 3.694068 4.813274 4.477251 3.204412 15 H 3.385380 2.507409 4.135997 2.701617 2.229765 16 H 2.755582 2.504727 3.125211 2.673449 2.927364 11 12 13 14 15 11 C 0.000000 12 C 1.333692 0.000000 13 H 1.082494 2.125905 0.000000 14 H 1.081791 2.128156 1.811663 0.000000 15 H 2.128154 1.081786 3.098956 2.518405 0.000000 16 H 2.125903 1.082492 2.510082 3.098954 1.811661 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978268 3.4583077 2.2574635 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9557686050 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000444 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.916144524097E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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=5.69D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.53D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.20D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013205243 0.005164198 0.005592275 2 6 0.001322215 0.000846808 0.000196552 3 1 0.000274478 0.000431666 -0.000050502 4 1 0.001845074 0.000516724 0.000827105 5 1 0.000050081 -0.000153642 -0.000176946 6 6 0.001320892 -0.000839554 0.000192294 7 6 0.013221169 -0.005088378 0.005584865 8 1 0.000048315 0.000153894 -0.000177492 9 1 0.001847407 -0.000506332 0.000826944 10 1 0.000276503 -0.000429894 -0.000050833 11 6 -0.015315880 -0.000500915 -0.005877851 12 6 -0.015312358 0.000413567 -0.005874171 13 1 -0.000660343 0.000035363 -0.000185757 14 1 -0.000731455 0.000044576 -0.000320549 15 1 -0.000731771 -0.000048736 -0.000320569 16 1 -0.000659571 -0.000039344 -0.000185365 ------------------------------------------------------------------- Cartesian Forces: Max 0.015315880 RMS 0.004608166 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 = 0.002727017 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08969 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.496702 1.467535 0.570704 2 6 0 1.236039 0.733959 -0.274122 3 1 0 0.003395 1.056403 1.443489 4 1 0 0.388903 2.538421 0.484459 5 1 0 1.801780 1.206474 -1.079623 6 6 0 1.240232 -0.727220 -0.274283 7 6 0 0.505026 -1.465216 0.570291 8 1 0 1.808768 -1.196300 -1.079826 9 1 0 0.403331 -2.536674 0.483760 10 1 0 0.009263 -1.057133 1.443113 11 6 0 -1.644612 0.661991 -0.312452 12 6 0 -1.641045 -0.670525 -0.312237 13 1 0 -1.332052 1.252076 -1.164293 14 1 0 -2.027540 1.254735 0.507278 15 1 0 -2.020702 -1.265045 0.507722 16 1 0 -1.325335 -1.259201 -1.163890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341075 0.000000 3 H 1.083575 2.138590 0.000000 4 H 1.079748 2.132878 1.806857 0.000000 5 H 2.120132 1.091863 3.102064 2.493323 0.000000 6 C 2.466534 1.461185 2.767999 3.459026 2.168659 7 C 2.932763 2.466534 2.715266 4.006241 3.397310 8 H 3.397320 2.168658 3.834209 4.290821 2.402784 9 H 4.006241 3.459022 3.740486 5.075116 4.290802 10 H 2.715262 2.768012 2.113545 3.740476 3.834219 11 C 2.452364 2.881805 2.440249 2.879452 3.572482 12 C 3.149738 3.201819 2.961256 3.879787 3.995629 13 H 2.530016 2.766938 2.936365 2.708276 3.135307 14 H 2.533990 3.395989 2.245111 2.736342 4.145392 15 H 3.715950 3.900469 3.218967 4.502565 4.820730 16 H 3.709949 3.365265 3.731752 4.480804 3.983152 6 7 8 9 10 6 C 0.000000 7 C 1.341072 0.000000 8 H 1.091864 2.120129 0.000000 9 H 2.132876 1.079746 2.493322 0.000000 10 H 2.138593 1.083573 3.102065 1.806845 0.000000 11 C 3.202139 3.150427 3.995991 3.880655 2.961874 12 C 2.882085 2.452756 3.573072 2.880208 2.440130 13 H 3.365469 3.710434 3.983269 4.481323 3.732311 14 H 3.900938 3.716987 4.821175 4.503828 3.220107 15 H 3.396245 2.534420 4.146067 2.737434 2.244759 16 H 2.767045 2.529832 3.135861 2.708315 2.935720 11 12 13 14 15 11 C 0.000000 12 C 1.332521 0.000000 13 H 1.082372 2.125528 0.000000 14 H 1.081636 2.127817 1.810487 0.000000 15 H 2.127815 1.081631 3.099318 2.519789 0.000000 16 H 2.125527 1.082371 2.511286 3.099317 1.810485 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725886 3.4028285 2.2305290 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6191564566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000439 0.000001 0.000056 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.891754742136E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.97D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.32D-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 0.011902076 0.004466439 0.004982438 2 6 0.001340433 0.000618407 0.000218617 3 1 0.000322761 0.000427277 0.000009595 4 1 0.001748858 0.000445223 0.000754417 5 1 0.000067667 -0.000135857 -0.000139962 6 6 0.001338671 -0.000611073 0.000214979 7 6 0.011916214 -0.004398470 0.004976187 8 1 0.000066135 0.000136212 -0.000140422 9 1 0.001750753 -0.000435369 0.000754193 10 1 0.000324758 -0.000425282 0.000009267 11 6 -0.013942559 -0.000353167 -0.005296280 12 6 -0.013939852 0.000274012 -0.005293344 13 1 -0.000681886 0.000026359 -0.000203007 14 1 -0.000766249 0.000034927 -0.000322025 15 1 -0.000766519 -0.000039224 -0.000322014 16 1 -0.000681262 -0.000030414 -0.000202639 ------------------------------------------------------------------- Cartesian Forces: Max 0.013942559 RMS 0.004165000 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 = 0.002442429 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.35099 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512078 1.473155 0.577092 2 6 0 1.237873 0.734699 -0.273813 3 1 0 0.008592 1.062996 1.444137 4 1 0 0.416088 2.545505 0.495963 5 1 0 1.802992 1.204439 -1.081745 6 6 0 1.242064 -0.727949 -0.273979 7 6 0 0.520420 -1.470748 0.576673 8 1 0 1.809958 -1.194259 -1.081955 9 1 0 0.430546 -2.543606 0.495259 10 1 0 0.014491 -1.063694 1.443756 11 6 0 -1.662709 0.661483 -0.319280 12 6 0 -1.659139 -0.670119 -0.319061 13 1 0 -1.342902 1.252545 -1.167613 14 1 0 -2.039860 1.255286 0.502176 15 1 0 -2.033026 -1.265666 0.502619 16 1 0 -1.336175 -1.259734 -1.167205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340200 0.000000 3 H 1.083280 2.137817 0.000000 4 H 1.079690 2.132348 1.806356 0.000000 5 H 2.119059 1.092141 3.101606 2.492213 0.000000 6 C 2.470235 1.462654 2.771436 3.462737 2.168237 7 C 2.943915 2.470235 2.726595 4.018419 3.398819 8 H 3.398827 2.168237 3.836828 4.291682 2.398708 9 H 4.018421 3.462734 3.753130 5.089131 4.291665 10 H 2.726592 2.771448 2.126698 3.753121 3.836838 11 C 2.488371 2.901862 2.462539 2.921568 3.589880 12 C 3.179764 3.219975 2.982261 3.912937 4.010238 13 H 2.556095 2.779829 2.946813 2.744682 3.147434 14 H 2.562317 3.408328 2.262835 2.774236 4.156790 15 H 3.739551 3.911916 3.236870 4.530257 4.829769 16 H 3.731929 3.376631 3.744673 4.507372 3.991720 6 7 8 9 10 6 C 0.000000 7 C 1.340197 0.000000 8 H 1.092142 2.119056 0.000000 9 H 2.132345 1.079689 2.492211 0.000000 10 H 2.137819 1.083278 3.101606 1.806346 0.000000 11 C 3.220292 3.180439 4.010594 3.913794 2.982873 12 C 2.902129 2.488739 3.590454 2.922302 2.462410 13 H 3.376831 3.732403 3.991831 4.507884 3.745228 14 H 3.912373 3.740568 4.830200 4.531504 3.237994 15 H 3.408586 2.562738 4.157463 2.775314 2.262489 16 H 2.779922 2.555891 3.147969 2.744707 2.946158 11 12 13 14 15 11 C 0.000000 12 C 1.331607 0.000000 13 H 1.082266 2.125249 0.000000 14 H 1.081496 2.127573 1.809407 0.000000 15 H 2.127570 1.081493 3.099570 2.520962 0.000000 16 H 2.125247 1.082265 2.512288 3.099570 1.809405 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486691 3.3476371 2.2037802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2812147803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000425 0.000001 0.000060 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.869649778246E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-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=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.12D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010647472 0.003809119 0.004396937 2 6 0.001351054 0.000450295 0.000244574 3 1 0.000349711 0.000406023 0.000052203 4 1 0.001615896 0.000372359 0.000672751 5 1 0.000076580 -0.000119140 -0.000111663 6 6 0.001349133 -0.000442893 0.000241487 7 6 0.010659758 -0.003748631 0.004391754 8 1 0.000075262 0.000119553 -0.000112061 9 1 0.001617364 -0.000363237 0.000672500 10 1 0.000351631 -0.000403930 0.000051879 11 6 -0.012602756 -0.000251091 -0.004731861 12 6 -0.012600864 0.000179831 -0.004729558 13 1 -0.000674772 0.000019138 -0.000207398 14 1 -0.000770466 0.000026594 -0.000312251 15 1 -0.000770716 -0.000030877 -0.000312221 16 1 -0.000674287 -0.000023113 -0.000207070 ------------------------------------------------------------------- Cartesian Forces: Max 0.012602756 RMS 0.003736748 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 = 0.002326887 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61229 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527324 1.478448 0.583353 2 6 0 1.239935 0.735289 -0.273439 3 1 0 0.014764 1.069863 1.445452 4 1 0 0.443717 2.552177 0.507267 5 1 0 1.804442 1.202461 -1.083657 6 6 0 1.244123 -0.728528 -0.273609 7 6 0 0.535683 -1.475955 0.582925 8 1 0 1.811386 -1.192273 -1.083873 9 1 0 0.458201 -2.550122 0.506558 10 1 0 0.020696 -1.070525 1.445066 11 6 0 -1.680857 0.661070 -0.326042 12 6 0 -1.677286 -0.669809 -0.325821 13 1 0 -1.354682 1.252927 -1.171275 14 1 0 -2.053437 1.255737 0.496711 15 1 0 -2.046608 -1.266192 0.497155 16 1 0 -1.347947 -1.260186 -1.170862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339475 0.000000 3 H 1.082993 2.137187 0.000000 4 H 1.079663 2.131794 1.805947 0.000000 5 H 2.118047 1.092416 3.101116 2.490852 0.000000 6 C 2.473647 1.463823 2.775014 3.466041 2.167685 7 C 2.954415 2.473647 2.737973 4.029892 3.400171 8 H 3.400178 2.167684 3.839608 4.292220 2.394744 9 H 4.029895 3.466039 3.765959 5.102319 4.292206 10 H 2.737971 2.775026 2.140396 3.765950 3.839617 11 C 2.524117 2.922209 2.486048 2.963866 3.607547 12 C 3.209658 3.238398 3.004479 3.946375 4.025188 13 H 2.582929 2.793940 2.959080 2.782048 3.160742 14 H 2.591801 3.422032 2.283006 2.813653 4.169369 15 H 3.763722 3.924425 3.256636 4.558702 4.839815 16 H 3.754201 3.388868 3.759150 4.534345 4.001224 6 7 8 9 10 6 C 0.000000 7 C 1.339472 0.000000 8 H 1.092417 2.118044 0.000000 9 H 2.131792 1.079662 2.490850 0.000000 10 H 2.137189 1.082992 3.101117 1.805938 0.000000 11 C 3.238710 3.210319 4.025537 3.947220 3.005083 12 C 2.922465 2.524464 3.608107 2.964580 2.485911 13 H 3.389065 3.754663 4.001329 4.534849 3.759699 14 H 3.924871 3.764720 4.840233 4.559933 3.257745 15 H 3.422290 2.592215 4.170040 2.814717 2.282666 16 H 2.794021 2.582709 3.161260 2.782057 2.958417 11 12 13 14 15 11 C 0.000000 12 C 1.330883 0.000000 13 H 1.082176 2.125036 0.000000 14 H 1.081374 2.127387 1.808437 0.000000 15 H 2.127385 1.081370 3.099740 2.521939 0.000000 16 H 2.125035 1.082175 2.513123 3.099740 1.808437 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261410 3.2927730 2.1772362 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9433260074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.849781593228E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.60D-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 0.009460054 0.003203258 0.003848723 2 6 0.001359423 0.000327797 0.000268848 3 1 0.000362181 0.000372864 0.000081863 4 1 0.001459817 0.000302800 0.000588196 5 1 0.000079375 -0.000103366 -0.000090395 6 6 0.001357509 -0.000320362 0.000266261 7 6 0.009470541 -0.003149719 0.003844417 8 1 0.000078239 0.000103798 -0.000090735 9 1 0.001460899 -0.000294575 0.000587922 10 1 0.000363955 -0.000370729 0.000081594 11 6 -0.011325186 -0.000179601 -0.004196478 12 6 -0.011324012 0.000115787 -0.004194687 13 1 -0.000648285 0.000013503 -0.000202644 14 1 -0.000753169 0.000019585 -0.000295279 15 1 -0.000753412 -0.000023744 -0.000295246 16 1 -0.000647929 -0.000017294 -0.000202360 ------------------------------------------------------------------- Cartesian Forces: Max 0.011325186 RMS 0.003331410 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 = 0.002320805 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.87359 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542451 1.483398 0.589485 2 6 0 1.242267 0.735762 -0.272988 3 1 0 0.021868 1.076835 1.447379 4 1 0 0.471406 2.558359 0.518250 5 1 0 1.806078 1.200549 -1.085424 6 6 0 1.246452 -0.728988 -0.273163 7 6 0 0.550826 -1.480820 0.589051 8 1 0 1.813001 -1.190352 -1.085646 9 1 0 0.485913 -2.556149 0.517536 10 1 0 0.027833 -1.077456 1.446988 11 6 0 -1.699094 0.660728 -0.332742 12 6 0 -1.695521 -0.669569 -0.332518 13 1 0 -1.367236 1.253238 -1.175202 14 1 0 -2.068153 1.256096 0.490951 15 1 0 -2.061329 -1.266632 0.491396 16 1 0 -1.360494 -1.260570 -1.174784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338866 0.000000 3 H 1.082720 2.136673 0.000000 4 H 1.079659 2.131232 1.805624 0.000000 5 H 2.117091 1.092685 3.100613 2.489331 0.000000 6 C 2.476778 1.464756 2.778645 3.468960 2.167040 7 C 2.964230 2.476779 2.749204 4.040580 3.401362 8 H 3.401367 2.167040 3.842461 4.292458 2.390911 9 H 4.040583 3.468959 3.778693 5.114529 4.292447 10 H 2.749203 2.778655 2.154299 3.778685 3.842469 11 C 2.559651 2.942925 2.510714 3.006038 3.625489 12 C 3.239425 3.257161 3.027769 3.979812 4.040471 13 H 2.610363 2.809142 2.972988 2.819881 3.175021 14 H 2.622333 3.437039 2.305445 2.854120 4.183027 15 H 3.788397 3.937970 3.278025 4.587595 4.850792 16 H 3.776666 3.401902 3.774933 4.561408 4.011517 6 7 8 9 10 6 C 0.000000 7 C 1.338864 0.000000 8 H 1.092686 2.117089 0.000000 9 H 2.131230 1.079658 2.489328 0.000000 10 H 2.136675 1.082719 3.100613 1.805617 0.000000 11 C 3.257469 3.240072 4.040813 3.980644 3.028365 12 C 2.943172 2.559979 3.626037 3.006731 2.510570 13 H 3.402096 3.777118 4.011615 4.561902 3.775477 14 H 3.938405 3.789378 4.851198 4.588810 3.279119 15 H 3.437299 2.622740 4.183696 2.855168 2.305112 16 H 2.809211 2.610128 3.175523 2.819874 2.972317 11 12 13 14 15 11 C 0.000000 12 C 1.330302 0.000000 13 H 1.082099 2.124871 0.000000 14 H 1.081267 2.127238 1.807585 0.000000 15 H 2.127236 1.081264 3.099848 2.522736 0.000000 16 H 2.124869 1.082099 2.513817 3.099849 1.807584 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050595 3.2382383 2.1509011 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6063996178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.832056974351E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008349176 0.002652318 0.003343617 2 6 0.001367120 0.000239145 0.000288133 3 1 0.000364691 0.000331892 0.000102047 4 1 0.001291923 0.000239580 0.000505076 5 1 0.000078070 -0.000088436 -0.000074476 6 6 0.001365321 -0.000231659 0.000285967 7 6 0.008357893 -0.002605231 0.003340078 8 1 0.000077099 0.000088865 -0.000074769 9 1 0.001292671 -0.000232312 0.000504801 10 1 0.000366288 -0.000329770 0.000101821 11 6 -0.010124825 -0.000128937 -0.003696243 12 6 -0.010124241 0.000072054 -0.003694860 13 1 -0.000609422 0.000009212 -0.000191666 14 1 -0.000721174 0.000013868 -0.000274066 15 1 -0.000721412 -0.000017832 -0.000274036 16 1 -0.000609178 -0.000012758 -0.000191424 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124825 RMS 0.002953080 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 = 0.002372614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.13489 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557464 1.487983 0.595489 2 6 0 1.244918 0.736141 -0.272455 3 1 0 0.029897 1.083744 1.449885 4 1 0 0.498799 2.563996 0.528812 5 1 0 1.807864 1.198718 -1.087099 6 6 0 1.249099 -0.729353 -0.272633 7 6 0 0.565854 -1.485320 0.595049 8 1 0 1.814766 -1.188511 -1.087328 9 1 0 0.513325 -2.561631 0.528091 10 1 0 0.035895 -1.084318 1.449489 11 6 0 -1.717456 0.660441 -0.339381 12 6 0 -1.713883 -0.669385 -0.339154 13 1 0 -1.380444 1.253489 -1.179328 14 1 0 -2.083922 1.256369 0.484945 15 1 0 -2.077104 -1.266991 0.485390 16 1 0 -1.373697 -1.260898 -1.178905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338352 0.000000 3 H 1.082464 2.136249 0.000000 4 H 1.079672 2.130675 1.805378 0.000000 5 H 2.116194 1.092946 3.100109 2.487731 0.000000 6 C 2.479631 1.465499 2.782237 3.471514 2.166340 7 C 2.973314 2.479632 2.760087 4.050412 3.402391 8 H 3.402396 2.166340 3.845302 4.292433 2.387239 9 H 4.050415 3.471513 3.791064 5.125648 4.292423 10 H 2.760087 2.782247 2.168070 3.791057 3.845309 11 C 2.595008 2.964096 2.536513 3.047797 3.643721 12 C 3.269069 3.276348 3.052030 4.012989 4.056098 13 H 2.638266 2.825348 2.988417 2.857748 3.190112 14 H 2.653825 3.453327 2.330051 2.895213 4.197695 15 H 3.813522 3.952555 3.300857 4.616668 4.862655 16 H 3.799237 3.415693 3.791827 4.588284 4.022495 6 7 8 9 10 6 C 0.000000 7 C 1.338350 0.000000 8 H 1.092947 2.116192 0.000000 9 H 2.130673 1.079671 2.487728 0.000000 10 H 2.136251 1.082463 3.100109 1.805372 0.000000 11 C 3.276649 3.269702 4.056432 4.013806 3.052618 12 C 2.964335 2.595320 3.644259 3.048470 2.536363 13 H 3.415882 3.799679 4.022585 4.588767 3.792365 14 H 3.952979 3.814485 4.863049 4.617865 3.301937 15 H 3.453589 2.654226 4.198363 2.896245 2.329725 16 H 2.825408 2.638017 3.190599 2.857726 2.987739 11 12 13 14 15 11 C 0.000000 12 C 1.329830 0.000000 13 H 1.082033 2.124740 0.000000 14 H 1.081176 2.127110 1.806847 0.000000 15 H 2.127108 1.081173 3.099910 2.523370 0.000000 16 H 2.124738 1.082033 2.514396 3.099911 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854789 3.1840175 2.1247738 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2710781717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.816353326282E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007319196 0.002156561 0.002883829 2 6 0.001373299 0.000175125 0.000300435 3 1 0.000359972 0.000286473 0.000115065 4 1 0.001121391 0.000184416 0.000426476 5 1 0.000074325 -0.000074310 -0.000062425 6 6 0.001371660 -0.000167593 0.000298625 7 6 0.007326224 -0.002115401 0.002880932 8 1 0.000073503 0.000074722 -0.000062679 9 1 0.001121865 -0.000178118 0.000426213 10 1 0.000361361 -0.000284396 0.000114881 11 6 -0.009008671 -0.000092719 -0.003233951 12 6 -0.009008545 0.000042230 -0.003232889 13 1 -0.000563273 0.000006017 -0.000176695 14 1 -0.000679476 0.000009359 -0.000250675 15 1 -0.000679708 -0.000013080 -0.000250646 16 1 -0.000563124 -0.000009283 -0.000176495 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008671 RMS 0.002603657 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 = 0.002441051 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39620 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.572357 1.492173 0.601364 2 6 0 1.247942 0.736445 -0.271835 3 1 0 0.038859 1.090421 1.452947 4 1 0 0.525563 2.569042 0.538872 5 1 0 1.809779 1.196988 -1.088727 6 6 0 1.252120 -0.729641 -0.272017 7 6 0 0.580761 -1.489426 0.600918 8 1 0 1.816662 -1.186771 -1.088961 9 1 0 0.540103 -2.566528 0.538145 10 1 0 0.044890 -1.090944 1.452546 11 6 0 -1.735977 0.660196 -0.345957 12 6 0 -1.732404 -0.669244 -0.345728 13 1 0 -1.394213 1.253692 -1.183594 14 1 0 -2.100681 1.256566 0.478730 15 1 0 -2.093868 -1.267280 0.479176 16 1 0 -1.387463 -1.261181 -1.183166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337914 0.000000 3 H 1.082229 2.135896 0.000000 4 H 1.079696 2.130139 1.805196 0.000000 5 H 2.115361 1.093194 3.099616 2.486126 0.000000 6 C 2.482202 1.466092 2.785700 3.473721 2.165618 7 C 2.981611 2.482203 2.770419 4.059318 3.403264 8 H 3.403268 2.165617 3.848049 4.292192 2.383769 9 H 4.059322 3.473721 3.802813 5.135591 4.292184 10 H 2.770420 2.785710 2.181374 3.802808 3.848056 11 C 2.630211 2.985813 2.563433 3.088880 3.662272 12 C 3.298580 3.296041 3.077178 4.045668 4.072092 13 H 2.666523 2.842504 3.005278 2.895268 3.205897 14 H 2.686202 3.470900 2.356763 2.936557 4.213332 15 H 3.839046 3.968202 3.324983 4.645681 4.875387 16 H 3.821832 3.430218 3.809661 4.614726 4.034089 6 7 8 9 10 6 C 0.000000 7 C 1.337913 0.000000 8 H 1.093194 2.115359 0.000000 9 H 2.130137 1.079695 2.486123 0.000000 10 H 2.135898 1.082228 3.099616 1.805191 0.000000 11 C 3.296336 3.299200 4.072417 4.046470 3.077757 12 C 2.986045 2.630508 3.662799 3.089532 2.563279 13 H 3.430402 3.822264 4.034170 4.615197 3.810193 14 H 3.968615 3.839991 4.875769 4.646861 3.326048 15 H 3.471164 2.686598 4.213998 2.937572 2.356445 16 H 2.842556 2.666263 3.206373 2.895230 3.004596 11 12 13 14 15 11 C 0.000000 12 C 1.329445 0.000000 13 H 1.081977 2.124635 0.000000 14 H 1.081099 2.126994 1.806218 0.000000 15 H 2.126992 1.081097 3.099938 2.523855 0.000000 16 H 2.124634 1.081978 2.514882 3.099940 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674599 3.1300928 2.0988543 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9378818720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000289 0.000001 0.000035 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802529212192E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.38D-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 0.006371966 0.001715272 0.002469541 2 6 0.001375611 0.000128830 0.000304702 3 1 0.000349522 0.000239389 0.000122323 4 1 0.000955542 0.000137978 0.000354586 5 1 0.000069490 -0.000061033 -0.000052977 6 6 0.001374146 -0.000121271 0.000303189 7 6 0.006377411 -0.001679520 0.002467177 8 1 0.000068799 0.000061420 -0.000053195 9 1 0.000955801 -0.000132626 0.000354343 10 1 0.000350688 -0.000237385 0.000122178 11 6 -0.007979079 -0.000066690 -0.002810497 12 6 -0.007979283 0.000022056 -0.002809678 13 1 -0.000513491 0.000003680 -0.000159420 14 1 -0.000631741 0.000005921 -0.000226521 15 1 -0.000631963 -0.000009371 -0.000226495 16 1 -0.000513418 -0.000006651 -0.000159256 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979283 RMS 0.002283804 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 = 0.002496433 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65749 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587116 1.495935 0.607106 2 6 0 1.251397 0.736691 -0.271128 3 1 0 0.048758 1.096700 1.456540 4 1 0 0.551398 2.573471 0.548375 5 1 0 1.811822 1.195388 -1.090333 6 6 0 1.255571 -0.729867 -0.271313 7 6 0 0.595531 -1.493105 0.606655 8 1 0 1.818687 -1.185159 -1.090574 9 1 0 0.565949 -2.570811 0.547641 10 1 0 0.054820 -1.097166 1.456136 11 6 0 -1.754684 0.659985 -0.352466 12 6 0 -1.751113 -0.669137 -0.352235 13 1 0 -1.408466 1.253855 -1.187944 14 1 0 -2.118377 1.256695 0.472339 15 1 0 -2.111572 -1.267506 0.472785 16 1 0 -1.401715 -1.261427 -1.187512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337541 0.000000 3 H 1.082015 2.135599 0.000000 4 H 1.079726 2.129635 1.805066 0.000000 5 H 2.114600 1.093424 3.099145 2.484582 0.000000 6 C 2.484481 1.466564 2.788946 3.475599 2.164905 7 C 2.989052 2.484482 2.779992 4.067233 3.403987 8 H 3.403990 2.164905 3.850626 4.291791 2.380556 9 H 4.067236 3.475599 3.813689 5.144303 4.291784 10 H 2.779993 2.788955 2.193874 3.813685 3.850632 11 C 2.665261 3.008159 2.591452 3.129050 3.681178 12 C 3.327940 3.316323 3.103125 4.077642 4.088490 13 H 2.695024 2.860574 3.023491 2.932108 3.222298 14 H 2.719392 3.489775 2.385525 2.977815 4.229914 15 H 3.864915 3.984943 3.350264 4.674423 4.888988 16 H 3.844366 3.445466 3.828269 4.640517 4.046258 6 7 8 9 10 6 C 0.000000 7 C 1.337540 0.000000 8 H 1.093425 2.114599 0.000000 9 H 2.129634 1.079726 2.484579 0.000000 10 H 2.135601 1.082014 3.099145 1.805061 0.000000 11 C 3.316611 3.328546 4.088806 4.078428 3.103695 12 C 3.008386 2.665545 3.681697 3.129683 2.591295 13 H 3.445644 3.844787 4.046330 4.640975 3.828795 14 H 3.985345 3.865843 4.889358 4.675584 3.351314 15 H 3.490042 2.719784 4.230580 2.978813 2.385215 16 H 2.860620 2.694755 3.222763 2.932055 3.022805 11 12 13 14 15 11 C 0.000000 12 C 1.329127 0.000000 13 H 1.081930 2.124551 0.000000 14 H 1.081036 2.126884 1.805691 0.000000 15 H 2.126882 1.081034 3.099942 2.524211 0.000000 16 H 2.124550 1.081930 2.515291 3.099943 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510712 3.0764559 2.0731478 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6073065284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790431819303E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.03D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005508025 0.001327772 0.002099775 2 6 0.001370994 0.000095178 0.000300667 3 1 0.000334157 0.000192994 0.000124632 4 1 0.000800047 0.000100161 0.000290866 5 1 0.000064627 -0.000048728 -0.000045099 6 6 0.001369696 -0.000087627 0.000299400 7 6 0.005512021 -0.001296921 0.002097855 8 1 0.000064056 0.000049088 -0.000045287 9 1 0.000800145 -0.000095692 0.000290648 10 1 0.000335095 -0.000191086 0.000124519 11 6 -0.007035713 -0.000047938 -0.002425694 12 6 -0.007036145 0.000008637 -0.002425062 13 1 -0.000462684 0.000001993 -0.000141104 14 1 -0.000580722 0.000003388 -0.000202584 15 1 -0.000580930 -0.000006552 -0.000202561 16 1 -0.000462671 -0.000004666 -0.000140972 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036145 RMS 0.001993444 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 = 0.002520855 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 = 3.91879 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601717 1.499231 0.612710 2 6 0 1.255339 0.736888 -0.270337 3 1 0 0.059574 1.102415 1.460628 4 1 0 0.576051 2.577263 0.557294 5 1 0 1.814018 1.193945 -1.091929 6 6 0 1.259510 -0.730043 -0.270525 7 6 0 0.610141 -1.496320 0.612254 8 1 0 1.820865 -1.183704 -1.092175 9 1 0 0.590609 -2.574465 0.556553 10 1 0 0.065664 -1.102820 1.460220 11 6 0 -1.773599 0.659801 -0.358897 12 6 0 -1.770030 -0.669059 -0.358666 13 1 0 -1.423136 1.253987 -1.192326 14 1 0 -2.136968 1.256766 0.465799 15 1 0 -2.130170 -1.267678 0.466246 16 1 0 -1.416384 -1.261644 -1.191891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337222 0.000000 3 H 1.081825 2.135346 0.000000 4 H 1.079760 2.129174 1.804975 0.000000 5 H 2.113922 1.093634 3.098709 2.483156 0.000000 6 C 2.486456 1.466938 2.791888 3.477164 2.164235 7 C 2.995563 2.486457 2.788600 4.074096 3.404568 8 H 3.404570 2.164235 3.852959 4.291291 2.377659 9 H 4.074098 3.477165 3.823454 5.151748 4.291286 10 H 2.788601 2.791896 2.205244 3.823451 3.852964 11 C 2.700147 3.031214 2.620516 3.168111 3.700492 12 C 3.357117 3.337267 3.129760 4.108732 4.105345 13 H 2.723661 2.879529 3.042954 2.967992 3.239267 14 H 2.753319 3.509974 2.416259 3.018701 4.247441 15 H 3.891073 4.002814 3.376555 4.702712 4.903480 16 H 3.866749 3.461430 3.847478 4.665474 4.058991 6 7 8 9 10 6 C 0.000000 7 C 1.337221 0.000000 8 H 1.093634 2.113921 0.000000 9 H 2.129173 1.079760 2.483153 0.000000 10 H 2.135348 1.081824 3.098709 1.804971 0.000000 11 C 3.337548 3.357709 4.105652 4.109502 3.130321 12 C 3.031435 2.700419 3.701003 3.168725 2.620356 13 H 3.461601 3.867159 4.059053 4.665919 3.847996 14 H 4.003205 3.891985 4.903837 4.703855 3.377590 15 H 3.510244 2.753707 4.248106 3.019684 2.415958 16 H 2.879570 2.723383 3.239722 2.967925 3.042266 11 12 13 14 15 11 C 0.000000 12 C 1.328864 0.000000 13 H 1.081890 2.124484 0.000000 14 H 1.080985 2.126779 1.805254 0.000000 15 H 2.126777 1.080984 3.099929 2.524454 0.000000 16 H 2.124483 1.081890 2.515641 3.099930 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363848 3.0231176 2.0476660 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798782744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000179 0.000001 0.000014 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.779902707927E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.99D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.98D-09 Max=2.14D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004727138 0.000993653 0.001772764 2 6 0.001356346 0.000070512 0.000288864 3 1 0.000314429 0.000149296 0.000122510 4 1 0.000659028 0.000070289 0.000236085 5 1 0.000060517 -0.000037573 -0.000038024 6 6 0.001355204 -0.000063026 0.000287805 7 6 0.004729846 -0.000967211 0.001771209 8 1 0.000060050 0.000037912 -0.000038184 9 1 0.000659012 -0.000066619 0.000235894 10 1 0.000315146 -0.000147506 0.000122423 11 6 -0.006176728 -0.000034413 -0.002078751 12 6 -0.006177302 -0.000000056 -0.002078259 13 1 -0.000412690 0.000000781 -0.000122678 14 1 -0.000528543 0.000001584 -0.000179553 15 1 -0.000528733 -0.000004458 -0.000179532 16 1 -0.000412721 -0.000003165 -0.000122573 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177302 RMS 0.001732008 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 = 0.002508218 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18008 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616129 1.502029 0.618166 2 6 0 1.259819 0.737048 -0.269471 3 1 0 0.071249 1.107418 1.465147 4 1 0 0.599329 2.580413 0.565634 5 1 0 1.816416 1.192690 -1.093502 6 6 0 1.263986 -0.730178 -0.269662 7 6 0 0.624560 -1.499037 0.617705 8 1 0 1.823247 -1.182436 -1.093755 9 1 0 0.613890 -2.577485 0.564885 10 1 0 0.077363 -1.107756 1.464737 11 6 0 -1.792734 0.659638 -0.365238 12 6 0 -1.789167 -0.669003 -0.365005 13 1 0 -1.438158 1.254094 -1.196689 14 1 0 -2.156411 1.256788 0.459138 15 1 0 -2.149621 -1.267806 0.459586 16 1 0 -1.431408 -1.261838 -1.196250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336949 0.000000 3 H 1.081660 2.135128 0.000000 4 H 1.079793 2.128765 1.804912 0.000000 5 H 2.113336 1.093818 3.098317 2.481896 0.000000 6 C 2.488113 1.467232 2.794449 3.478434 2.163635 7 C 3.001078 2.488114 2.796054 4.079860 3.405018 8 H 3.405020 2.163634 3.854984 4.290754 2.375136 9 H 4.079862 3.478434 3.831897 5.157918 4.290750 10 H 2.796056 2.794455 2.215182 3.831896 3.854990 11 C 2.734836 3.055036 2.650519 3.205911 3.720279 12 C 3.386067 3.358932 3.156941 4.138804 4.122722 13 H 2.752320 2.899337 3.063527 3.002708 3.256788 14 H 2.787904 3.531520 2.448844 3.058991 4.265930 15 H 3.917461 4.021846 3.403690 4.730408 4.918900 16 H 3.888890 3.478098 3.867090 4.689457 4.072299 6 7 8 9 10 6 C 0.000000 7 C 1.336948 0.000000 8 H 1.093819 2.113335 0.000000 9 H 2.128764 1.079793 2.481893 0.000000 10 H 2.135129 1.081660 3.098317 1.804909 0.000000 11 C 3.359206 3.386645 4.123020 4.139557 3.157492 12 C 3.055254 2.735097 3.720783 3.206506 2.650357 13 H 3.478261 3.889288 4.072350 4.689887 3.867600 14 H 4.022226 3.918356 4.919244 4.731532 3.404709 15 H 3.531793 2.788288 4.266595 3.059958 2.448551 16 H 2.899375 2.752036 3.257236 3.002626 3.062839 11 12 13 14 15 11 C 0.000000 12 C 1.328645 0.000000 13 H 1.081856 2.124431 0.000000 14 H 1.080946 2.126675 1.804898 0.000000 15 H 2.126674 1.080945 3.099904 2.524602 0.000000 16 H 2.124431 1.081856 2.515941 3.099905 1.804898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234658 2.9701134 2.0224266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561653905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.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) = 0.770782649764E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 0.004028355 0.000712551 0.001486065 2 6 0.001329183 0.000052237 0.000270646 3 1 0.000290918 0.000109961 0.000116452 4 1 0.000535095 0.000047345 0.000190320 5 1 0.000057617 -0.000027764 -0.000031265 6 6 0.001328180 -0.000044887 0.000269767 7 6 0.004029958 -0.000690037 0.001484808 8 1 0.000057245 0.000028087 -0.000031401 9 1 0.000535005 -0.000044371 0.000190159 10 1 0.000291432 -0.000108310 0.000116381 11 6 -0.005399415 -0.000024643 -0.001768478 12 6 -0.005400065 -0.000005472 -0.001768092 13 1 -0.000364761 -0.000000091 -0.000104806 14 1 -0.000476878 0.000000339 -0.000157926 15 1 -0.000477050 -0.000002928 -0.000157905 16 1 -0.000364820 -0.000002017 -0.000104724 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400065 RMS 0.001498528 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 = 0.002463637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44137 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.630317 1.504303 0.623460 2 6 0 1.264877 0.737178 -0.268538 3 1 0 0.083676 1.111586 1.470008 4 1 0 0.621110 2.582929 0.573427 5 1 0 1.819096 1.191648 -1.095023 6 6 0 1.269040 -0.730280 -0.268732 7 6 0 0.638753 -1.501232 0.622995 8 1 0 1.825912 -1.181378 -1.095281 9 1 0 0.635670 -2.579879 0.572671 10 1 0 0.089809 -1.111854 1.469594 11 6 0 -1.812090 0.659492 -0.371469 12 6 0 -1.808526 -0.668965 -0.371234 13 1 0 -1.453466 1.254180 -1.200979 14 1 0 -2.176667 1.256768 0.452381 15 1 0 -2.169885 -1.267896 0.452830 16 1 0 -1.446718 -1.262012 -1.200537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336716 0.000000 3 H 1.081520 2.134938 0.000000 4 H 1.079825 2.128412 1.804867 0.000000 5 H 2.112849 1.093974 3.097979 2.480838 0.000000 6 C 2.489445 1.467463 2.796565 3.479425 2.163128 7 C 3.005548 2.489446 2.802206 4.084500 3.405348 8 H 3.405350 2.163128 3.856654 4.290238 2.373036 9 H 4.084502 3.479425 3.838858 5.162829 4.290235 10 H 2.802208 2.796570 2.223448 3.838856 3.856658 11 C 2.769285 3.079668 2.681297 3.242360 3.740619 12 C 3.414742 3.381359 3.184487 4.167773 4.140699 13 H 2.780879 2.919953 3.085013 3.036109 3.274874 14 H 2.823065 3.554423 2.483101 3.098533 4.285419 15 H 3.944025 4.042064 3.431490 4.757421 4.935299 16 H 3.910695 3.495444 3.886886 4.712370 4.086211 6 7 8 9 10 6 C 0.000000 7 C 1.336715 0.000000 8 H 1.093974 2.112848 0.000000 9 H 2.128411 1.079825 2.480835 0.000000 10 H 2.134939 1.081520 3.097979 1.804864 0.000000 11 C 3.381624 3.415307 4.140986 4.168508 3.185028 12 C 3.079883 2.769536 3.741116 3.242938 2.681133 13 H 3.495598 3.911081 4.086249 4.712784 3.887387 14 H 4.042432 3.944903 4.935631 4.758526 3.432493 15 H 3.554699 2.823446 4.286085 3.099484 2.482816 16 H 2.919990 2.780590 3.275315 3.036014 3.084325 11 12 13 14 15 11 C 0.000000 12 C 1.328462 0.000000 13 H 1.081828 2.124389 0.000000 14 H 1.080918 2.126574 1.804612 0.000000 15 H 2.126573 1.080916 3.099872 2.524674 0.000000 16 H 2.124389 1.081828 2.516201 3.099873 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123587 2.9175052 1.9974496 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6367473388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.762915914730E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.92D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003409801 0.000483619 0.001236623 2 6 0.001288155 0.000038572 0.000248093 3 1 0.000264399 0.000076249 0.000107095 4 1 0.000429393 0.000030178 0.000153003 5 1 0.000056063 -0.000019463 -0.000024627 6 6 0.001287281 -0.000031432 0.000247362 7 6 0.003410505 -0.000464573 0.001235613 8 1 0.000055769 0.000019776 -0.000024740 9 1 0.000429255 -0.000027800 0.000152863 10 1 0.000264738 -0.000074750 0.000107042 11 6 -0.004700490 -0.000017546 -0.001493387 12 6 -0.004701161 -0.000008667 -0.001493078 13 1 -0.000319689 -0.000000732 -0.000087920 14 1 -0.000427048 -0.000000501 -0.000138053 15 1 -0.000427202 -0.000001814 -0.000138034 16 1 -0.000319768 -0.000001116 -0.000087856 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701161 RMS 0.001291669 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 = 0.002400610 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 = 4.70265 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.644246 1.506049 0.628574 2 6 0 1.270540 0.737283 -0.267547 3 1 0 0.096697 1.114846 1.475088 4 1 0 0.641356 2.584837 0.580725 5 1 0 1.822162 1.190832 -1.096437 6 6 0 1.274698 -0.730354 -0.267745 7 6 0 0.652683 -1.502900 0.628105 8 1 0 1.828965 -1.180546 -1.096701 9 1 0 0.655912 -2.581674 0.579962 10 1 0 0.102844 -1.115040 1.474673 11 6 0 -1.831659 0.659361 -0.377568 12 6 0 -1.828098 -0.668943 -0.377332 13 1 0 -1.468985 1.254248 -1.205141 14 1 0 -2.197702 1.256716 0.445549 15 1 0 -2.190928 -1.267959 0.445999 16 1 0 -1.462241 -1.262170 -1.204696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336517 0.000000 3 H 1.081404 2.134769 0.000000 4 H 1.079852 2.128119 1.804830 0.000000 5 H 2.112466 1.094099 3.097700 2.480005 0.000000 6 C 2.490453 1.467643 2.798199 3.480160 2.162731 7 C 3.008961 2.490454 2.806973 4.088027 3.405572 8 H 3.405573 2.162731 3.857937 4.289788 2.371388 9 H 4.088029 3.480161 3.844247 5.166531 4.289785 10 H 2.806974 2.798204 2.229895 3.844246 3.857941 11 C 2.803445 3.105127 2.712629 3.277436 3.761602 12 C 3.443097 3.404568 3.212195 4.195612 4.159360 13 H 2.809210 2.941314 3.107157 3.068114 3.293553 14 H 2.858728 3.578689 2.518798 3.137264 4.305969 15 H 3.970726 4.063484 3.459770 4.783724 4.952743 16 H 3.932073 3.513424 3.906627 4.734164 4.100762 6 7 8 9 10 6 C 0.000000 7 C 1.336517 0.000000 8 H 1.094099 2.112465 0.000000 9 H 2.128119 1.079852 2.480003 0.000000 10 H 2.134770 1.081404 3.097700 1.804828 0.000000 11 C 3.404824 3.443647 4.159637 4.196330 3.212724 12 C 3.105339 2.803687 3.762093 3.277996 2.712464 13 H 3.513567 3.932446 4.100787 4.734562 3.907118 14 H 4.063840 3.971587 4.953062 4.784811 3.460756 15 H 3.578969 2.859106 4.306635 3.138199 2.518520 16 H 2.941350 2.808917 3.293988 3.068007 3.106469 11 12 13 14 15 11 C 0.000000 12 C 1.328309 0.000000 13 H 1.081804 2.124357 0.000000 14 H 1.080898 2.126476 1.804387 0.000000 15 H 2.126475 1.080897 3.099837 2.524684 0.000000 16 H 2.124357 1.081805 2.516427 3.099839 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030702 2.8653781 1.9727516 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3221478101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.756154012212E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.43D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-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 0.002868432 0.000304963 0.001020916 2 6 0.001233364 0.000028261 0.000223684 3 1 0.000235875 0.000048925 0.000095303 4 1 0.000341689 0.000017700 0.000123011 5 1 0.000055698 -0.000012762 -0.000018144 6 6 0.001232600 -0.000021412 0.000223084 7 6 0.002868445 -0.000288944 0.001020101 8 1 0.000055471 0.000013074 -0.000018235 9 1 0.000341526 -0.000015811 0.000122896 10 1 0.000236069 -0.000047591 0.000095260 11 6 -0.004076169 -0.000012323 -0.001251672 12 6 -0.004076822 -0.000010412 -0.001251421 13 1 -0.000277910 -0.000001230 -0.000072251 14 1 -0.000380066 -0.000001068 -0.000120175 15 1 -0.000380202 -0.000000990 -0.000120157 16 1 -0.000277999 -0.000000380 -0.000072201 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076822 RMS 0.001109747 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 = 0.002334778 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 4.96394 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657883 1.507284 0.633485 2 6 0 1.276819 0.737370 -0.266504 3 1 0 0.110114 1.117186 1.480247 4 1 0 0.660107 2.586181 0.587581 5 1 0 1.825738 1.190245 -1.097679 6 6 0 1.280973 -0.730406 -0.266704 7 6 0 0.666319 -1.504059 0.633012 8 1 0 1.832529 -1.179939 -1.097949 9 1 0 0.674656 -2.582914 0.586812 10 1 0 0.116270 -1.117304 1.479829 11 6 0 -1.851428 0.659241 -0.383510 12 6 0 -1.847870 -0.668933 -0.383273 13 1 0 -1.484628 1.254302 -1.209114 14 1 0 -2.219496 1.256639 0.438657 15 1 0 -2.212732 -1.268000 0.439108 16 1 0 -1.477888 -1.262315 -1.208666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336349 0.000000 3 H 1.081311 2.134620 0.000000 4 H 1.079875 2.127885 1.804797 0.000000 5 H 2.112185 1.094193 3.097484 2.479402 0.000000 6 C 2.491152 1.467783 2.799348 3.480665 2.162450 7 C 3.011355 2.491153 2.810355 4.090497 3.405704 8 H 3.405704 2.162450 3.858833 4.289434 2.370194 9 H 4.090498 3.480666 3.848073 5.169115 4.289432 10 H 2.810357 2.799352 2.234498 3.848073 3.858836 11 C 2.837269 3.131409 2.744258 3.311181 3.783325 12 C 3.471097 3.428557 3.239850 4.222354 4.178794 13 H 2.837168 2.963328 3.129643 3.098693 3.312860 14 H 2.894839 3.604318 2.555669 3.175212 4.327661 15 H 3.997550 4.086118 3.488365 4.809361 4.971309 16 H 3.952937 3.531971 3.926070 4.754834 4.115983 6 7 8 9 10 6 C 0.000000 7 C 1.336348 0.000000 8 H 1.094194 2.112184 0.000000 9 H 2.127885 1.079875 2.479400 0.000000 10 H 2.134620 1.081311 3.097484 1.804796 0.000000 11 C 3.428805 3.471633 4.179060 4.223055 3.240367 12 C 3.131618 2.837502 3.783811 3.311725 2.744091 13 H 3.532103 3.953296 4.115995 4.755216 3.926551 14 H 4.086462 3.998394 4.971617 4.810429 3.489333 15 H 3.604601 2.895212 4.328329 3.176133 2.555398 16 H 2.963365 2.836871 3.313292 3.098575 3.128957 11 12 13 14 15 11 C 0.000000 12 C 1.328179 0.000000 13 H 1.081786 2.124333 0.000000 14 H 1.080887 2.126382 1.804213 0.000000 15 H 2.126381 1.080886 3.099802 2.524648 0.000000 16 H 2.124333 1.081786 2.516626 3.099803 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955546 2.8138337 1.9483395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0127504231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.750358675845E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002399818 0.000173115 0.000835155 2 6 0.001166375 0.000020440 0.000199859 3 1 0.000206498 0.000028194 0.000082082 4 1 0.000270642 0.000008977 0.000098946 5 1 0.000056156 -0.000007653 -0.000012002 6 6 0.001165716 -0.000013953 0.000199372 7 6 0.002399343 -0.000159711 0.000834495 8 1 0.000055985 0.000007966 -0.000012075 9 1 0.000270469 -0.000007484 0.000098850 10 1 0.000206584 -0.000027027 0.000082048 11 6 -0.003522139 -0.000008376 -0.001041189 12 6 -0.003522755 -0.000011277 -0.001040981 13 1 -0.000239594 -0.000001656 -0.000057866 14 1 -0.000336646 -0.000001478 -0.000104441 15 1 -0.000336765 -0.000000344 -0.000104425 16 1 -0.000239686 0.000000265 -0.000057827 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522755 RMS 0.000950782 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 = 0.002279658 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 5.22522 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671202 1.508056 0.638160 2 6 0 1.283713 0.737443 -0.265407 3 1 0 0.123705 1.118664 1.485331 4 1 0 0.677468 2.587030 0.594031 5 1 0 1.829954 1.189872 -1.098673 6 6 0 1.287864 -0.730441 -0.265609 7 6 0 0.679634 -1.504757 0.637683 8 1 0 1.836734 -1.179542 -1.098948 9 1 0 0.692007 -2.583665 0.593255 10 1 0 0.129865 -1.118705 1.484911 11 6 0 -1.871378 0.659130 -0.389270 12 6 0 -1.867824 -0.668934 -0.389032 13 1 0 -1.500288 1.254343 -1.212826 14 1 0 -2.242053 1.256543 0.431708 15 1 0 -2.235297 -1.268026 0.432161 16 1 0 -1.493554 -1.262447 -1.212376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336206 0.000000 3 H 1.081239 2.134486 0.000000 4 H 1.079894 2.127707 1.804763 0.000000 5 H 2.111998 1.094259 3.097326 2.479016 0.000000 6 C 2.491574 1.467890 2.800044 3.480973 2.162280 7 C 3.012825 2.491575 2.812455 4.092020 3.405758 8 H 3.405759 2.162280 3.859367 4.289188 2.369423 9 H 4.092021 3.480974 3.850456 5.170716 4.289187 10 H 2.812456 2.800047 2.237377 3.850455 3.859369 11 C 2.870715 3.158492 2.775907 3.343695 3.805889 12 C 3.498723 3.453312 3.267252 4.248085 4.199084 13 H 2.864592 2.985875 3.152113 3.127844 3.332821 14 H 2.931371 3.631316 2.593442 3.212498 4.350603 15 H 4.024525 4.109980 3.517150 4.834445 4.991089 16 H 3.973203 3.550989 3.944976 4.774402 4.131887 6 7 8 9 10 6 C 0.000000 7 C 1.336206 0.000000 8 H 1.094260 2.111997 0.000000 9 H 2.127706 1.079894 2.479014 0.000000 10 H 2.134486 1.081239 3.097326 1.804761 0.000000 11 C 3.453550 3.499244 4.199340 4.248767 3.267755 12 C 3.158700 2.870939 3.806370 3.344223 2.775737 13 H 3.551109 3.973547 4.131885 4.774766 3.945445 14 H 4.110312 4.025352 4.991384 4.835494 3.518100 15 H 3.631603 2.931741 4.351271 3.213405 2.593177 16 H 2.985914 2.864294 3.333250 3.127715 3.151429 11 12 13 14 15 11 C 0.000000 12 C 1.328069 0.000000 13 H 1.081772 2.124314 0.000000 14 H 1.080883 2.126293 1.804083 0.000000 15 H 2.126292 1.080882 3.099769 2.524578 0.000000 16 H 2.124315 1.081772 2.516799 3.099770 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897060 2.7629797 1.9242054 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7087297889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.745403839427E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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=9.57D-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 0.001998200 0.000082785 0.000675632 2 6 0.001089936 0.000014494 0.000178495 3 1 0.000177430 0.000013692 0.000068451 4 1 0.000214154 0.000003245 0.000079390 5 1 0.000056988 -0.000004020 -0.000006432 6 6 0.001089374 -0.000008424 0.000178108 7 6 0.001997422 -0.000071620 0.000675093 8 1 0.000056862 0.000004337 -0.000006489 9 1 0.000213984 -0.000002064 0.000079311 10 1 0.000177439 -0.000012690 0.000068420 11 6 -0.003033561 -0.000005262 -0.000859468 12 6 -0.003034118 -0.000011675 -0.000859292 13 1 -0.000204735 -0.000002075 -0.000044699 14 1 -0.000297222 -0.000001832 -0.000090932 15 1 -0.000297327 0.000000226 -0.000090917 16 1 -0.000204826 0.000000883 -0.000044671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034118 RMS 0.000812603 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 = 0.002247857 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48651 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684183 1.508442 0.642564 2 6 0 1.291212 0.737505 -0.264242 3 1 0 0.137240 1.119407 1.490186 4 1 0 0.693588 2.587472 0.600076 5 1 0 1.834940 1.189680 -1.099342 6 6 0 1.295359 -0.730461 -0.264447 7 6 0 0.692609 -1.505070 0.642083 8 1 0 1.841712 -1.179323 -1.099621 9 1 0 0.708115 -2.584018 0.599294 10 1 0 0.143398 -1.119372 1.489763 11 6 0 -1.891492 0.659027 -0.394822 12 6 0 -1.887942 -0.668943 -0.394583 13 1 0 -1.515834 1.254373 -1.216196 14 1 0 -2.265406 1.256433 0.424692 15 1 0 -2.258659 -1.268043 0.425147 16 1 0 -1.509106 -1.262568 -1.215743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336086 0.000000 3 H 1.081184 2.134366 0.000000 4 H 1.079907 2.127576 1.804725 0.000000 5 H 2.111891 1.094300 3.097221 2.478816 0.000000 6 C 2.491765 1.467972 2.800355 3.481122 2.162207 7 C 3.013524 2.491765 2.813467 4.092758 3.405754 8 H 3.405754 2.162207 3.859597 4.289045 2.369013 9 H 4.092758 3.481122 3.851616 5.171510 4.289043 10 H 2.813468 2.800358 2.238788 3.851616 3.859598 11 C 2.903751 3.186348 2.807304 3.375109 3.829390 12 C 3.525975 3.478808 3.294224 4.272924 4.220310 13 H 2.891299 3.008799 3.174172 3.155557 3.353434 14 H 2.968342 3.659706 2.631874 3.249318 4.374926 15 H 4.051723 4.135102 3.546063 4.859152 5.012187 16 H 3.992782 3.570353 3.963118 4.792897 4.148458 6 7 8 9 10 6 C 0.000000 7 C 1.336085 0.000000 8 H 1.094301 2.111891 0.000000 9 H 2.127575 1.079907 2.478815 0.000000 10 H 2.134367 1.081184 3.097221 1.804724 0.000000 11 C 3.479036 3.526480 4.220554 4.273589 3.294714 12 C 3.186554 2.903968 3.829867 3.375621 2.807132 13 H 3.570461 3.993112 4.148442 4.793244 3.963575 14 H 4.135422 4.052532 5.012470 4.860183 3.546994 15 H 3.659997 2.968708 4.375595 3.250211 2.631614 16 H 3.008841 2.890998 3.353862 3.155417 3.173490 11 12 13 14 15 11 C 0.000000 12 C 1.327974 0.000000 13 H 1.081762 2.124301 0.000000 14 H 1.080884 2.126209 1.803989 0.000000 15 H 2.126208 1.080884 3.099738 2.524486 0.000000 16 H 2.124301 1.081763 2.516949 3.099739 1.803989 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853633 2.7129219 1.9003260 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4100330592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.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) = 0.741176471343E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.82D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.21D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.46D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001656812 0.000026974 0.000539036 2 6 0.001007476 0.000009936 0.000160536 3 1 0.000149668 0.000004577 0.000055266 4 1 0.000169788 -0.000000141 0.000063169 5 1 0.000057778 -0.000001653 -0.000001609 6 6 0.001007001 -0.000004321 0.000160234 7 6 0.001655891 -0.000017708 0.000538589 8 1 0.000057687 0.000001973 -0.000001653 9 1 0.000169626 0.000001078 0.000063104 10 1 0.000149631 -0.000003732 0.000055239 11 6 -0.002605183 -0.000002631 -0.000703790 12 6 -0.002605677 -0.000011925 -0.000703638 13 1 -0.000173217 -0.000002562 -0.000032577 14 1 -0.000261943 -0.000002230 -0.000079683 15 1 -0.000262035 0.000000815 -0.000079669 16 1 -0.000173304 0.000001550 -0.000032555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605677 RMS 0.000692997 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 = 0.002261469 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74780 # 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 0.696809 1.508536 0.646650 2 6 0 1.299301 0.737559 -0.262992 3 1 0 0.150493 1.119593 1.494667 4 1 0 0.708630 2.587611 0.605684 5 1 0 1.840821 1.189629 -1.099610 6 6 0 1.303444 -0.730470 -0.263199 7 6 0 0.705227 -1.505094 0.646166 8 1 0 1.847586 -1.179239 -1.099894 9 1 0 0.723143 -2.584073 0.604896 10 1 0 0.156646 -1.119482 1.494242 11 6 0 -1.911750 0.658930 -0.400138 12 6 0 -1.908205 -0.668959 -0.399897 13 1 0 -1.531101 1.254392 -1.219119 14 1 0 -2.289632 1.256315 0.417579 15 1 0 -2.282894 -1.268056 0.418035 16 1 0 -1.524379 -1.262677 -1.218664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335983 0.000000 3 H 1.081143 2.134262 0.000000 4 H 1.079917 2.127483 1.804685 0.000000 5 H 2.111846 1.094322 3.097158 2.478758 0.000000 6 C 2.491783 1.468036 2.800379 3.481153 2.162207 7 C 3.013642 2.491784 2.813656 4.092907 3.405707 8 H 3.405707 2.162207 3.859598 4.288984 2.368878 9 H 4.092907 3.481154 3.851852 5.171705 4.288983 10 H 2.813657 2.800381 2.239083 3.851852 3.859599 11 C 2.936354 3.214940 2.838194 3.405566 3.853920 12 C 3.552864 3.505015 3.320622 4.297007 4.242540 13 H 2.917064 3.031908 3.195397 3.181787 3.374661 14 H 3.005814 3.689543 2.670772 3.285926 4.400791 15 H 4.079260 4.161540 3.575106 4.883708 5.034729 16 H 4.011570 3.589906 3.980272 4.810332 4.165640 6 7 8 9 10 6 C 0.000000 7 C 1.335983 0.000000 8 H 1.094323 2.111845 0.000000 9 H 2.127483 1.079917 2.478757 0.000000 10 H 2.134262 1.081143 3.097158 1.804684 0.000000 11 C 3.505233 3.553354 4.242774 4.297654 3.321097 12 C 3.215146 2.936562 3.854393 3.406063 2.838018 13 H 3.590001 4.011884 4.165609 4.810662 3.980715 14 H 4.161847 4.080051 5.035000 4.884720 3.576016 15 H 3.689838 3.006177 4.401462 3.286804 2.670516 16 H 3.031954 2.916762 3.375088 3.181638 3.194716 11 12 13 14 15 11 C 0.000000 12 C 1.327894 0.000000 13 H 1.081758 2.124291 0.000000 14 H 1.080891 2.126131 1.803928 0.000000 15 H 2.126131 1.080890 3.099712 2.524380 0.000000 16 H 2.124291 1.081758 2.517078 3.099713 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823296 2.6637579 1.8766675 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1164399783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000218 -0.000001 -0.000011 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.737576354450E-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=1.44D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368373 -0.000002461 0.000422590 2 6 0.000922564 0.000006421 0.000145967 3 1 0.000123962 -0.000000327 0.000043125 4 1 0.000135115 -0.000001773 0.000049482 5 1 0.000058225 -0.000000282 0.000002378 6 6 0.000922166 -0.000001277 0.000145733 7 6 0.001367427 0.000010124 0.000422214 8 1 0.000058161 0.000000604 0.000002348 9 1 0.000134969 0.000002518 0.000049429 10 1 0.000123898 0.000001029 0.000043099 11 6 -0.002231489 -0.000000191 -0.000571299 12 6 -0.002231917 -0.000012288 -0.000571167 13 1 -0.000144900 -0.000003207 -0.000021230 14 1 -0.000230745 -0.000002782 -0.000070734 15 1 -0.000230826 0.000001536 -0.000070723 16 1 -0.000144983 0.000002357 -0.000021213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231917 RMS 0.000589830 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 = 0.002393808 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 = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00908 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709063 1.508442 0.650370 2 6 0 1.307965 0.737608 -0.261632 3 1 0 0.163252 1.119416 1.498637 4 1 0 0.722748 2.587555 0.610792 5 1 0 1.847716 1.189671 -1.099409 6 6 0 1.312105 -0.730470 -0.261841 7 6 0 0.717472 -1.504931 0.649883 8 1 0 1.854475 -1.179244 -1.099695 9 1 0 0.737247 -2.583938 0.609998 10 1 0 0.169397 -1.119233 1.498209 11 6 0 -1.932136 0.658838 -0.405188 12 6 0 -1.928595 -0.668981 -0.404946 13 1 0 -1.545880 1.254403 -1.221467 14 1 0 -2.314855 1.256191 0.410314 15 1 0 -2.308126 -1.268069 0.410772 16 1 0 -1.539166 -1.262774 -1.221009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335896 0.000000 3 H 1.081114 2.134172 0.000000 4 H 1.079925 2.127418 1.804642 0.000000 5 H 2.111841 1.094332 3.097127 2.478794 0.000000 6 C 2.491690 1.468084 2.800219 3.481109 2.162254 7 C 3.013386 2.491691 2.813316 4.092676 3.405636 8 H 3.405636 2.162254 3.859456 4.288979 2.368924 9 H 4.092677 3.481110 3.851491 5.171513 4.288979 10 H 2.813316 2.800220 2.238658 3.851491 3.859457 11 C 2.968495 3.244236 2.868332 3.435196 3.879562 12 C 3.579400 3.531905 3.346314 4.320459 4.265839 13 H 2.941612 3.054962 3.215326 3.206422 3.396407 14 H 3.043901 3.720923 2.710012 3.322612 4.428395 15 H 4.107292 4.189389 3.604337 4.908364 5.058869 16 H 4.029422 3.609445 3.996190 4.826675 4.183329 6 7 8 9 10 6 C 0.000000 7 C 1.335896 0.000000 8 H 1.094332 2.111840 0.000000 9 H 2.127418 1.079925 2.478793 0.000000 10 H 2.134172 1.081114 3.097127 1.804642 0.000000 11 C 3.532113 3.579874 4.266064 4.321088 3.346774 12 C 3.244441 2.968695 3.880033 3.435678 2.868152 13 H 3.609527 4.029720 4.183285 4.826986 3.996619 14 H 4.189684 4.108065 5.059128 4.909357 3.605227 15 H 3.721222 3.044260 4.429068 3.323477 2.709758 16 H 3.055012 2.941309 3.396836 3.206263 3.214644 11 12 13 14 15 11 C 0.000000 12 C 1.327824 0.000000 13 H 1.081759 2.124284 0.000000 14 H 1.080902 2.126061 1.803895 0.000000 15 H 2.126060 1.080901 3.099692 2.524269 0.000000 16 H 2.124284 1.081759 2.517186 3.099693 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804054 2.6155764 1.8531958 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8276984561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.734515110755E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.73D-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 0.001125648 -0.000013901 0.000324032 2 6 0.000838438 0.000003714 0.000134045 3 1 0.000100772 -0.000002314 0.000032330 4 1 0.000107965 -0.000002215 0.000037883 5 1 0.000058163 0.000000383 0.000005554 6 6 0.000838111 0.000000961 0.000133873 7 6 0.001124754 0.000020216 0.000323708 8 1 0.000058123 -0.000000063 0.000005535 9 1 0.000107839 0.000002811 0.000037839 10 1 0.000100697 0.000002885 0.000032303 11 6 -0.001906974 0.000002354 -0.000459153 12 6 -0.001907330 -0.000013029 -0.000459033 13 1 -0.000119663 -0.000004139 -0.000010283 14 1 -0.000203363 -0.000003632 -0.000064185 15 1 -0.000203437 0.000002535 -0.000064177 16 1 -0.000119743 0.000003433 -0.000010271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907330 RMS 0.000501151 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 = 0.002828544 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.27037 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720922 1.508254 0.653672 2 6 0 1.317195 0.737652 -0.260139 3 1 0 0.175313 1.119062 1.501966 4 1 0 0.736068 2.587398 0.615329 5 1 0 1.855736 1.189763 -1.098671 6 6 0 1.321331 -0.730463 -0.260349 7 6 0 0.729322 -1.504676 0.653181 8 1 0 1.862491 -1.179292 -1.098959 9 1 0 0.750552 -2.583706 0.614530 10 1 0 0.181447 -1.118809 1.501534 11 6 0 -1.952624 0.658751 -0.409939 12 6 0 -1.949087 -0.669008 -0.409696 13 1 0 -1.559906 1.254405 -1.223073 14 1 0 -2.341251 1.256064 0.402815 15 1 0 -2.334530 -1.268085 0.403275 16 1 0 -1.553200 -1.262859 -1.222613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335822 0.000000 3 H 1.081093 2.134099 0.000000 4 H 1.079931 2.127372 1.804600 0.000000 5 H 2.111858 1.094334 3.097116 2.478878 0.000000 6 C 2.491542 1.468121 2.799974 3.481027 2.162323 7 C 3.012942 2.491543 2.812714 4.092254 3.405554 8 H 3.405554 2.162323 3.859250 4.289005 2.369065 9 H 4.092255 3.481027 3.850835 5.171124 4.289005 10 H 2.812714 2.799975 2.237879 3.850835 3.859250 11 C 3.000129 3.274199 2.897478 3.464090 3.906396 12 C 3.605575 3.559447 3.371160 4.343376 4.290268 13 H 2.964590 3.077659 3.233441 3.229256 3.418518 14 H 3.082764 3.753995 2.749545 3.359688 4.457976 15 H 4.136006 4.218791 3.633856 4.933385 5.084800 16 H 4.046127 3.628714 4.010565 4.841824 4.201376 6 7 8 9 10 6 C 0.000000 7 C 1.335821 0.000000 8 H 1.094334 2.111858 0.000000 9 H 2.127372 1.079931 2.478877 0.000000 10 H 2.134099 1.081093 3.097116 1.804600 0.000000 11 C 3.559645 3.606033 4.290484 4.343987 3.371603 12 C 3.274404 3.000321 3.906866 3.464558 2.897291 13 H 3.628783 4.046409 4.201319 4.842117 4.010978 14 H 4.219074 4.136760 5.085049 4.934359 3.634723 15 H 3.754299 3.083118 4.458652 3.360539 2.749291 16 H 3.077714 2.964285 3.418950 3.229087 3.232758 11 12 13 14 15 11 C 0.000000 12 C 1.327764 0.000000 13 H 1.081766 2.124279 0.000000 14 H 1.080917 2.125998 1.803888 0.000000 15 H 2.125998 1.080917 3.099678 2.524158 0.000000 16 H 2.124280 1.081767 2.517273 3.099679 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794259 2.5684623 1.8298895 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5437081028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.731914870343E-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=1.38D-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=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.72D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000921908 -0.000014923 0.000241382 2 6 0.000757713 0.000001683 0.000123787 3 1 0.000080312 -0.000002579 0.000022932 4 1 0.000086549 -0.000001980 0.000028159 5 1 0.000057542 0.000000607 0.000008030 6 6 0.000757451 0.000002539 0.000123667 7 6 0.000921108 0.000020107 0.000241098 8 1 0.000057519 -0.000000292 0.000008021 9 1 0.000086442 0.000002459 0.000028123 10 1 0.000080237 0.000003037 0.000022904 11 6 -0.001626349 0.000005368 -0.000364632 12 6 -0.001626641 -0.000014482 -0.000364523 13 1 -0.000097453 -0.000005556 0.000000791 14 1 -0.000179368 -0.000004990 -0.000060271 15 1 -0.000179439 0.000004022 -0.000060266 16 1 -0.000097532 0.000004977 0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626641 RMS 0.000425218 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 = 0.003977529 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 = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53164 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732351 1.508042 0.656502 2 6 0 1.326984 0.737694 -0.258497 3 1 0 0.186476 1.118668 1.504523 4 1 0 0.748672 2.587212 0.619229 5 1 0 1.864991 1.189872 -1.097335 6 6 0 1.331117 -0.730451 -0.258708 7 6 0 0.740740 -1.504400 0.656007 8 1 0 1.871743 -1.179350 -1.097625 9 1 0 0.763142 -2.583450 0.618424 10 1 0 0.192598 -1.118351 1.504086 11 6 0 -1.973183 0.658667 -0.414349 12 6 0 -1.969650 -0.669040 -0.414105 13 1 0 -1.572839 1.254398 -1.223720 14 1 0 -2.369057 1.255935 0.394959 15 1 0 -2.362345 -1.268108 0.395422 16 1 0 -1.566141 -1.262930 -1.223257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335757 0.000000 3 H 1.081079 2.134043 0.000000 4 H 1.079937 2.127338 1.804559 0.000000 5 H 2.111883 1.094334 3.097120 2.478975 0.000000 6 C 2.491381 1.468150 2.799719 3.480934 2.162396 7 C 3.012454 2.491382 2.812058 4.091785 3.405474 8 H 3.405474 2.162396 3.859040 4.289040 2.369232 9 H 4.091785 3.480934 3.850116 5.170683 4.289040 10 H 2.812059 2.799720 2.237027 3.850116 3.859040 11 C 3.031183 3.304790 2.925371 3.492286 3.934492 12 C 3.631349 3.587605 3.394983 4.365803 4.315882 13 H 2.985544 3.099615 3.249142 3.249965 3.440758 14 H 3.122610 3.788971 2.789394 3.397474 4.489819 15 H 4.165611 4.249941 3.663781 4.959033 5.112765 16 H 4.061384 3.647386 4.022991 4.855585 4.219569 6 7 8 9 10 6 C 0.000000 7 C 1.335757 0.000000 8 H 1.094334 2.111883 0.000000 9 H 2.127337 1.079937 2.478975 0.000000 10 H 2.134043 1.081079 3.097120 1.804559 0.000000 11 C 3.587795 3.631790 4.316090 4.366396 3.395408 12 C 3.304994 3.031366 3.934961 3.492740 2.925176 13 H 3.647442 4.061649 4.219500 4.855861 4.023386 14 H 4.250212 4.166345 5.113004 4.959988 3.664624 15 H 3.789278 3.122960 4.490498 3.398312 2.789139 16 H 3.099676 2.985237 3.441194 3.249787 3.248456 11 12 13 14 15 11 C 0.000000 12 C 1.327712 0.000000 13 H 1.081782 2.124276 0.000000 14 H 1.080937 2.125944 1.803909 0.000000 15 H 2.125944 1.080937 3.099674 2.524052 0.000000 16 H 2.124277 1.081782 2.517337 3.099674 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792939 2.5225047 1.8067518 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2647035068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.729706905047E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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=9.69D-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 0.000751245 -0.000011429 0.000172717 2 6 0.000682226 0.000000306 0.000114396 3 1 0.000062628 -0.000002048 0.000014796 4 1 0.000069475 -0.000001482 0.000020179 5 1 0.000056379 0.000000589 0.000009990 6 6 0.000682028 0.000003491 0.000114324 7 6 0.000750545 0.000015668 0.000172460 8 1 0.000056371 -0.000000281 0.000009991 9 1 0.000069388 0.000001868 0.000020151 10 1 0.000062551 0.000002407 0.000014764 11 6 -0.001384720 0.000009362 -0.000285224 12 6 -0.001384946 -0.000017130 -0.000285125 13 1 -0.000078357 -0.000007766 0.000012748 14 1 -0.000158150 -0.000007179 -0.000059461 15 1 -0.000158224 0.000006326 -0.000059460 16 1 -0.000078440 0.000007297 0.000012753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384946 RMS 0.000360503 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 = 0.006560904 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79291 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743295 1.507850 0.658804 2 6 0 1.337330 0.737733 -0.256698 3 1 0 0.196535 1.118318 1.506172 4 1 0 0.760595 2.587043 0.622439 5 1 0 1.875588 1.189978 -1.095341 6 6 0 1.341461 -0.730433 -0.256911 7 6 0 0.751673 -1.504146 0.658305 8 1 0 1.882341 -1.179398 -1.095630 9 1 0 0.775050 -2.583214 0.621629 10 1 0 0.202643 -1.117943 1.505729 11 6 0 -1.993762 0.658587 -0.418369 12 6 0 -1.990234 -0.669075 -0.418123 13 1 0 -1.584247 1.254383 -1.223126 14 1 0 -2.398573 1.255806 0.386579 15 1 0 -2.391870 -1.268140 0.387043 16 1 0 -1.577556 -1.262984 -1.222660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335702 0.000000 3 H 1.081071 2.134003 0.000000 4 H 1.079944 2.127310 1.804522 0.000000 5 H 2.111908 1.094335 3.097132 2.479066 0.000000 6 C 2.491234 1.468172 2.799500 3.480848 2.162460 7 C 3.012008 2.491234 2.811473 4.091356 3.405402 8 H 3.405402 2.162460 3.858862 4.289073 2.369385 9 H 4.091356 3.480849 3.849472 5.170277 4.289073 10 H 2.811473 2.799500 2.236270 3.849472 3.858862 11 C 3.061540 3.335952 2.951714 3.519759 3.963904 12 C 3.656632 3.616331 3.417550 4.387726 4.342728 13 H 3.003890 3.120340 3.261713 3.268084 3.462794 14 H 3.163695 3.826118 2.829661 3.436301 4.524254 15 H 4.196335 4.283090 3.694249 4.985567 5.143054 16 H 4.074774 3.665040 4.032931 4.867654 4.237622 6 7 8 9 10 6 C 0.000000 7 C 1.335702 0.000000 8 H 1.094335 2.111908 0.000000 9 H 2.127310 1.079944 2.479066 0.000000 10 H 2.134003 1.081071 3.097132 1.804522 0.000000 11 C 3.616512 3.657055 4.342930 4.388301 3.417954 12 C 3.336157 3.061715 3.964376 3.520200 2.951508 13 H 3.665083 4.075020 4.237544 4.867911 4.033306 14 H 4.283349 4.197050 5.143285 4.986503 3.695066 15 H 3.826430 3.164040 4.524939 3.437126 2.829402 16 H 3.120408 3.003581 3.463237 3.267899 3.261020 11 12 13 14 15 11 C 0.000000 12 C 1.327667 0.000000 13 H 1.081808 2.124276 0.000000 14 H 1.080964 2.125901 1.803961 0.000000 15 H 2.125901 1.080964 3.099681 2.523955 0.000000 16 H 2.124276 1.081808 2.517377 3.099681 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799967 2.4778105 1.7838181 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9913987141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.727830356188E-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=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.65D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000608682 -0.000007259 0.000116021 2 6 0.000613067 -0.000000364 0.000105523 3 1 0.000047651 -0.000001297 0.000007674 4 1 0.000055723 -0.000000993 0.000013783 5 1 0.000054714 0.000000441 0.000011673 6 6 0.000612928 0.000003770 0.000105496 7 6 0.000608073 0.000010708 0.000115786 8 1 0.000054720 -0.000000143 0.000011684 9 1 0.000055654 0.000001305 0.000013762 10 1 0.000047580 0.000001573 0.000007637 11 6 -0.001177666 0.000015115 -0.000218667 12 6 -0.001177816 -0.000021727 -0.000218573 13 1 -0.000062700 -0.000011266 0.000026697 14 1 -0.000138865 -0.000010706 -0.000062596 15 1 -0.000138951 0.000009955 -0.000062595 16 1 -0.000062793 0.000010888 0.000026695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177816 RMS 0.000305683 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 = 0.011450362 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05416 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753682 1.507696 0.660518 2 6 0 1.348227 0.737772 -0.254747 3 1 0 0.205280 1.118045 1.506768 4 1 0 0.771825 2.586908 0.624922 5 1 0 1.887626 1.190071 -1.092631 6 6 0 1.352356 -0.730411 -0.254959 7 6 0 0.762049 -1.503933 0.660015 8 1 0 1.894381 -1.179425 -1.092916 9 1 0 0.786266 -2.583015 0.624108 10 1 0 0.211371 -1.117619 1.506317 11 6 0 -2.014286 0.658510 -0.421937 12 6 0 -2.010762 -0.669114 -0.421690 13 1 0 -1.593594 1.254360 -1.220923 14 1 0 -2.430155 1.255679 0.377441 15 1 0 -2.423460 -1.268184 0.377908 16 1 0 -1.586911 -1.263019 -1.220455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335655 0.000000 3 H 1.081069 2.133980 0.000000 4 H 1.079951 2.127289 1.804490 0.000000 5 H 2.111930 1.094338 3.097152 2.479144 0.000000 6 C 2.491110 1.468189 2.799332 3.480777 2.162512 7 C 3.011640 2.491111 2.811006 4.091002 3.405341 8 H 3.405341 2.162512 3.858729 4.289098 2.369505 9 H 4.091003 3.480778 3.848959 5.169943 4.289098 10 H 2.811006 2.799332 2.235673 3.848959 3.858729 11 C 3.091030 3.367600 2.976163 3.546413 3.994660 12 C 3.681280 3.645546 3.438565 4.409066 4.370831 13 H 3.018891 3.139215 3.270295 3.282991 3.484177 14 H 3.206316 3.865755 2.870513 3.476506 4.561650 15 H 4.228428 4.318534 3.725411 5.013241 5.175999 16 H 4.085742 3.681140 4.039698 4.877600 4.255161 6 7 8 9 10 6 C 0.000000 7 C 1.335655 0.000000 8 H 1.094338 2.111930 0.000000 9 H 2.127289 1.079951 2.479144 0.000000 10 H 2.133980 1.081070 3.097152 1.804490 0.000000 11 C 3.645719 3.681686 4.371029 4.409625 3.438945 12 C 3.367807 3.091196 3.995135 3.546841 2.975944 13 H 3.681172 4.085971 4.255076 4.877840 4.040052 14 H 4.318782 4.229122 5.176224 5.014158 3.726200 15 H 3.866072 3.206654 4.562341 3.477318 2.870246 16 H 3.139291 3.018579 3.484630 3.282799 3.269594 11 12 13 14 15 11 C 0.000000 12 C 1.327629 0.000000 13 H 1.081849 2.124277 0.000000 14 H 1.081000 2.125871 1.804052 0.000000 15 H 2.125870 1.081000 3.099704 2.523871 0.000000 16 H 2.124278 1.081850 2.517388 3.099705 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816032 2.4345214 1.7611612 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7250870939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000363 -0.000001 -0.000039 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.726231029959E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.61D-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 0.000490143 -0.000004398 0.000069181 2 6 0.000550712 -0.000000196 0.000097303 3 1 0.000035274 -0.000000578 0.000001247 4 1 0.000044570 -0.000000654 0.000008751 5 1 0.000052585 0.000000197 0.000013351 6 6 0.000550636 0.000003245 0.000097321 7 6 0.000489604 0.000007194 0.000068958 8 1 0.000052600 0.000000089 0.000013374 9 1 0.000044513 0.000000905 0.000008734 10 1 0.000035206 0.000000784 0.000001202 11 6 -0.001001277 0.000023795 -0.000162958 12 6 -0.001001348 -0.000029423 -0.000162868 13 1 -0.000051184 -0.000016823 0.000044248 14 1 -0.000120312 -0.000016348 -0.000071040 15 1 -0.000120421 0.000015695 -0.000071047 16 1 -0.000051302 0.000016515 0.000044243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001348 RMS 0.000259670 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 = 0.020476682 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31539 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763414 1.507579 0.661581 2 6 0 1.359654 0.737810 -0.252653 3 1 0 0.212489 1.117847 1.506159 4 1 0 0.782307 2.586808 0.626646 5 1 0 1.901179 1.190151 -1.089150 6 6 0 1.363782 -0.730386 -0.252865 7 6 0 0.771770 -1.503761 0.661073 8 1 0 1.907941 -1.179432 -1.089428 9 1 0 0.796736 -2.582856 0.625828 10 1 0 0.218560 -1.117377 1.505696 11 6 0 -2.034643 0.658437 -0.424980 12 6 0 -2.031123 -0.669154 -0.424732 13 1 0 -1.600238 1.254328 -1.216648 14 1 0 -2.464193 1.255552 0.367238 15 1 0 -2.457506 -1.268242 0.367708 16 1 0 -1.593563 -1.263030 -1.216177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335616 0.000000 3 H 1.081074 2.133972 0.000000 4 H 1.079960 2.127273 1.804462 0.000000 5 H 2.111949 1.094344 3.097181 2.479210 0.000000 6 C 2.491012 1.468202 2.799215 3.480722 2.162551 7 C 3.011351 2.491012 2.810657 4.090727 3.405291 8 H 3.405291 2.162551 3.858642 4.289117 2.369592 9 H 4.090727 3.480723 3.848575 5.169685 4.289117 10 H 2.810657 2.799215 2.235232 3.848575 3.858642 11 C 3.119420 3.399595 2.998326 3.572078 4.026728 12 C 3.705089 3.675123 3.457674 4.429681 4.400167 13 H 3.029643 3.155477 3.273879 3.293898 3.504326 14 H 3.250785 3.908213 2.912169 3.518423 4.602371 15 H 4.262144 4.356581 3.757441 5.042306 5.211935 16 H 4.093604 3.695028 4.042464 4.884876 4.271704 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 1.094344 2.111949 0.000000 9 H 2.127273 1.079960 2.479210 0.000000 10 H 2.133971 1.081074 3.097181 1.804462 0.000000 11 C 3.675288 3.705477 4.400366 4.430224 3.458027 12 C 3.399804 3.119576 4.027211 3.572495 2.998088 13 H 3.695048 4.093814 4.271615 4.885098 4.042792 14 H 4.356819 4.262816 5.212157 5.043204 3.758197 15 H 3.908535 3.251116 4.603071 3.519222 2.911891 16 H 3.155562 3.029327 3.504795 3.293699 3.273164 11 12 13 14 15 11 C 0.000000 12 C 1.327596 0.000000 13 H 1.081911 2.124283 0.000000 14 H 1.081050 2.125855 1.804194 0.000000 15 H 2.125855 1.081050 3.099750 2.523803 0.000000 16 H 2.124283 1.081912 2.517367 3.099751 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842461 2.3928350 1.7388947 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4677141053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.724860214602E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392334 -0.000003573 0.000030128 2 6 0.000495237 0.000000955 0.000090171 3 1 0.000025373 0.000000073 -0.000004821 4 1 0.000035508 -0.000000501 0.000004823 5 1 0.000050006 -0.000000165 0.000015315 6 6 0.000495213 0.000001770 0.000090230 7 6 0.000391848 0.000005834 0.000029912 8 1 0.000050028 0.000000438 0.000015354 9 1 0.000035463 0.000000704 0.000004813 10 1 0.000025309 0.000000076 -0.000004879 11 6 -0.000852171 0.000037109 -0.000116375 12 6 -0.000852139 -0.000041904 -0.000116284 13 1 -0.000045098 -0.000025564 0.000067624 14 1 -0.000100754 -0.000025243 -0.000086805 15 1 -0.000100904 0.000024690 -0.000086817 16 1 -0.000045253 0.000025298 0.000067611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852171 RMS 0.000221696 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 = 0.036648017 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 7.57658 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772378 1.507494 0.661930 2 6 0 1.371557 0.737848 -0.250437 3 1 0 0.217948 1.117706 1.504201 4 1 0 0.791958 2.586738 0.627581 5 1 0 1.916272 1.190221 -1.084854 6 6 0 1.375686 -0.730358 -0.250648 7 6 0 0.780722 -1.503624 0.661417 8 1 0 1.923045 -1.179421 -1.085123 9 1 0 0.806375 -2.582731 0.626761 10 1 0 0.223995 -1.117202 1.503724 11 6 0 -2.054670 0.658366 -0.427419 12 6 0 -2.051155 -0.669197 -0.427170 13 1 0 -1.603473 1.254286 -1.209742 14 1 0 -2.501047 1.255427 0.355580 15 1 0 -2.494368 -1.268318 0.356052 16 1 0 -1.596806 -1.263013 -1.209268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335584 0.000000 3 H 1.081086 2.133978 0.000000 4 H 1.079969 2.127263 1.804440 0.000000 5 H 2.111968 1.094353 3.097220 2.479270 0.000000 6 C 2.490935 1.468211 2.799141 3.480682 2.162581 7 C 3.011129 2.490935 2.810403 4.090517 3.405251 8 H 3.405251 2.162581 3.858593 4.289134 2.369652 9 H 4.090517 3.480683 3.848296 5.169489 4.289134 10 H 2.810404 2.799141 2.234916 3.848296 3.858593 11 C 3.146411 3.431716 3.017771 3.596517 4.059985 12 C 3.727795 3.704857 3.474484 4.449371 4.430628 13 H 3.035118 3.168246 3.271348 3.299891 3.522543 14 H 3.297378 3.953759 2.954866 3.562338 4.646699 15 H 4.297711 4.397489 3.790516 5.072979 5.251130 16 H 4.097575 3.705938 4.040305 4.888843 4.286672 6 7 8 9 10 6 C 0.000000 7 C 1.335584 0.000000 8 H 1.094353 2.111968 0.000000 9 H 2.127263 1.079969 2.479270 0.000000 10 H 2.133978 1.081087 3.097220 1.804441 0.000000 11 C 3.705017 3.728165 4.430830 4.449897 3.474805 12 C 3.431930 3.146556 4.060480 3.596924 3.017510 13 H 3.705950 4.097766 4.286583 4.889050 4.040606 14 H 4.397717 4.298361 5.251352 5.073858 3.791234 15 H 3.954087 3.297700 4.647410 3.563126 2.954570 16 H 3.168341 3.034797 3.523032 3.299688 3.270612 11 12 13 14 15 11 C 0.000000 12 C 1.327567 0.000000 13 H 1.082002 2.124293 0.000000 14 H 1.081120 2.125859 1.804404 0.000000 15 H 2.125858 1.081120 3.099828 2.523754 0.000000 16 H 2.124294 1.082002 2.517307 3.099829 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880926 2.3530199 1.7171769 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2219089078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000401 -0.000001 -0.000046 Rot= 1.000000 0.000000 0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.723673591912E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.51D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.60D-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 0.000312616 -0.000004876 -0.000002973 2 6 0.000446461 0.000003264 0.000084636 3 1 0.000017830 0.000000719 -0.000010840 4 1 0.000028173 -0.000000529 0.000001756 5 1 0.000046976 -0.000000686 0.000017819 6 6 0.000446500 -0.000000831 0.000084742 7 6 0.000312158 0.000006710 -0.000003193 8 1 0.000047000 0.000000945 0.000017879 9 1 0.000028137 0.000000693 0.000001751 10 1 0.000017772 -0.000000615 -0.000010917 11 6 -0.000727449 0.000057222 -0.000077472 12 6 -0.000727285 -0.000061318 -0.000077380 13 1 -0.000046430 -0.000038931 0.000099469 14 1 -0.000077796 -0.000038841 -0.000112352 15 1 -0.000078013 0.000038402 -0.000112373 16 1 -0.000046651 0.000038672 0.000099447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727449 RMS 0.000191511 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 = 0.064376662 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 7.83773 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780452 1.507431 0.661512 2 6 0 1.383838 0.737885 -0.248126 3 1 0 0.221487 1.117605 1.500788 4 1 0 0.800678 2.586690 0.627704 5 1 0 1.932837 1.190285 -1.079731 6 6 0 1.387969 -0.730327 -0.248334 7 6 0 0.788783 -1.503514 0.660993 8 1 0 1.939628 -1.179395 -1.079985 9 1 0 0.815086 -2.582633 0.626883 10 1 0 0.227505 -1.117077 1.500293 11 6 0 -2.074157 0.658299 -0.429178 12 6 0 -2.070646 -0.669239 -0.428927 13 1 0 -1.602637 1.254233 -1.199590 14 1 0 -2.540935 1.255303 0.342011 15 1 0 -2.534262 -1.268413 0.342486 16 1 0 -1.595977 -1.262962 -1.199114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335559 0.000000 3 H 1.081107 2.133998 0.000000 4 H 1.079978 2.127260 1.804425 0.000000 5 H 2.111989 1.094364 3.097270 2.479328 0.000000 6 C 2.490875 1.468218 2.799100 3.480655 2.162604 7 C 3.010957 2.490875 2.810222 4.090358 3.405222 8 H 3.405222 2.162604 3.858576 4.289150 2.369690 9 H 4.090358 3.480655 3.848094 5.169344 4.289150 10 H 2.810222 2.799100 2.234690 3.848095 3.858575 11 C 3.171660 3.463646 3.034093 3.619444 4.094171 12 C 3.749095 3.734454 3.488623 4.467891 4.461979 13 H 3.034291 3.176622 3.261616 3.300056 3.538083 14 H 3.346231 4.002477 2.998783 3.608405 4.694701 15 H 4.335253 4.441347 3.824774 5.105389 5.293664 16 H 4.096879 3.713093 4.032337 4.888869 4.299442 6 7 8 9 10 6 C 0.000000 7 C 1.335559 0.000000 8 H 1.094364 2.111990 0.000000 9 H 2.127260 1.079978 2.479328 0.000000 10 H 2.133998 1.081107 3.097270 1.804426 0.000000 11 C 3.734609 3.749445 4.462190 4.468404 3.488907 12 C 3.463865 3.171794 4.094683 3.619842 3.033801 13 H 3.713097 4.097051 4.299359 4.889062 4.032604 14 H 4.441567 4.335879 5.293890 5.106249 3.825450 15 H 4.002812 3.346543 4.695428 3.609181 2.998463 16 H 3.176730 3.033965 3.538598 3.299851 3.260854 11 12 13 14 15 11 C 0.000000 12 C 1.327543 0.000000 13 H 1.082129 2.124311 0.000000 14 H 1.081216 2.125884 1.804699 0.000000 15 H 2.125884 1.081216 3.099946 2.523725 0.000000 16 H 2.124312 1.082129 2.517203 3.099947 1.804699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933085 2.3154082 1.6962071 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9908666909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.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) = 0.722630487145E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.46D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248792 -0.000008105 -0.000031516 2 6 0.000404132 0.000006750 0.000081037 3 1 0.000012487 0.000001420 -0.000016975 4 1 0.000022291 -0.000000707 -0.000000656 5 1 0.000043523 -0.000001390 0.000020996 6 6 0.000404237 -0.000004583 0.000081198 7 6 0.000248344 0.000009607 -0.000031747 8 1 0.000043543 0.000001636 0.000021087 9 1 0.000022262 0.000000841 -0.000000655 10 1 0.000012440 -0.000001350 -0.000017082 11 6 -0.000624605 0.000086216 -0.000045103 12 6 -0.000624267 -0.000089734 -0.000045008 13 1 -0.000057706 -0.000058323 0.000141981 14 1 -0.000048566 -0.000058534 -0.000149737 15 1 -0.000048883 0.000058237 -0.000149767 16 1 -0.000058023 0.000058020 0.000141946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624605 RMS 0.000169671 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 = 0.106044014 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09885 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787539 1.507386 0.660308 2 6 0 1.396343 0.737922 -0.245754 3 1 0 0.223039 1.117531 1.495895 4 1 0 0.808385 2.586659 0.627017 5 1 0 1.950680 1.190344 -1.073816 6 6 0 1.400479 -0.730296 -0.245957 7 6 0 0.795856 -1.503428 0.659783 8 1 0 1.957497 -1.179359 -1.074048 9 1 0 0.822785 -2.582557 0.626196 10 1 0 0.229020 -1.116990 1.495376 11 6 0 -2.092866 0.658236 -0.430209 12 6 0 -2.089358 -0.669282 -0.429957 13 1 0 -1.597304 1.254168 -1.185622 14 1 0 -2.583787 1.255182 0.326062 15 1 0 -2.577121 -1.268526 0.326540 16 1 0 -1.590651 -1.262873 -1.185143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335539 0.000000 3 H 1.081135 2.134031 0.000000 4 H 1.079988 2.127264 1.804416 0.000000 5 H 2.112013 1.094377 3.097332 2.479389 0.000000 6 C 2.490829 1.468224 2.799085 3.480639 2.162621 7 C 3.010825 2.490830 2.810094 4.090237 3.405201 8 H 3.405201 2.162622 3.858583 4.289169 2.369713 9 H 4.090237 3.480639 3.847951 5.169236 4.289169 10 H 2.810094 2.799085 2.234529 3.847951 3.858582 11 C 3.194842 3.494990 3.047006 3.640577 4.128879 12 C 3.768699 3.763545 3.499826 4.485004 4.493849 13 H 3.026392 3.179903 3.243894 3.293711 3.550319 14 H 3.397229 4.054130 3.043965 3.656533 4.746078 15 H 4.374703 4.487959 3.860253 5.139493 5.339291 16 H 4.090943 3.715881 4.017930 4.884485 4.309490 6 7 8 9 10 6 C 0.000000 7 C 1.335539 0.000000 8 H 1.094378 2.112014 0.000000 9 H 2.127264 1.079988 2.479389 0.000000 10 H 2.134031 1.081135 3.097332 1.804416 0.000000 11 C 3.763699 3.769030 4.494077 4.485505 3.500066 12 C 3.495217 3.194964 4.129415 3.640970 3.046675 13 H 3.715880 4.091095 4.309420 4.884667 4.018158 14 H 4.488173 4.375304 5.339528 5.140336 3.860878 15 H 4.054472 3.397529 4.746826 3.657299 3.043611 16 H 3.180026 3.026059 3.550869 3.293507 3.243096 11 12 13 14 15 11 C 0.000000 12 C 1.327522 0.000000 13 H 1.082296 2.124336 0.000000 14 H 1.081339 2.125932 1.805087 0.000000 15 H 2.125931 1.081339 3.100106 2.523717 0.000000 16 H 2.124336 1.082296 2.517050 3.100107 1.805087 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000122 2.2803382 1.6761998 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7778829178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000422 -0.000001 -0.000045 Rot= 1.000000 -0.000001 0.000236 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.721693835405E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.41D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000198923 -0.000012775 -0.000056245 2 6 0.000367946 0.000011189 0.000079340 3 1 0.000009083 0.000002181 -0.000023130 4 1 0.000017649 -0.000000989 -0.000002559 5 1 0.000039760 -0.000002244 0.000024729 6 6 0.000368117 -0.000009265 0.000079561 7 6 0.000198472 0.000014030 -0.000056495 8 1 0.000039770 0.000002479 0.000024863 9 1 0.000017624 0.000001100 -0.000002551 10 1 0.000009054 -0.000002138 -0.000023277 11 6 -0.000541348 0.000124776 -0.000018420 12 6 -0.000540794 -0.000127825 -0.000018322 13 1 -0.000081064 -0.000084197 0.000195065 14 1 -0.000010613 -0.000084767 -0.000198766 15 1 -0.000011064 0.000084653 -0.000198810 16 1 -0.000081513 0.000083791 0.000195016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541348 RMS 0.000157508 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 = 0.169493827 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 = 8.35995 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793605 1.507353 0.658357 2 6 0 1.408887 0.737959 -0.243357 3 1 0 0.222697 1.117478 1.489615 4 1 0 0.815053 2.586641 0.625569 5 1 0 1.969482 1.190400 -1.067205 6 6 0 1.413029 -0.730264 -0.243553 7 6 0 0.801908 -1.503359 0.657825 8 1 0 1.976333 -1.179314 -1.067409 9 1 0 0.829449 -2.582500 0.624750 10 1 0 0.228635 -1.116933 1.489067 11 6 0 -2.110593 0.658177 -0.430516 12 6 0 -2.107088 -0.669323 -0.430262 13 1 0 -1.587509 1.254089 -1.167451 14 1 0 -2.629146 1.255064 0.307343 15 1 0 -2.622487 -1.268657 0.307822 16 1 0 -1.580864 -1.262746 -1.166971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335525 0.000000 3 H 1.081170 2.134074 0.000000 4 H 1.079999 2.127274 1.804412 0.000000 5 H 2.112039 1.094392 3.097402 2.479451 0.000000 6 C 2.490795 1.468229 2.799091 3.480633 2.162636 7 C 3.010724 2.490795 2.810008 4.090148 3.405187 8 H 3.405186 2.162636 3.858609 4.289191 2.369724 9 H 4.090148 3.480633 3.847853 5.169161 4.289191 10 H 2.810009 2.799091 2.234419 3.847853 3.858608 11 C 3.215759 3.525356 3.056485 3.659740 4.163609 12 C 3.786427 3.791762 3.508060 4.500554 4.525781 13 H 3.011216 3.177850 3.217998 3.280689 3.558973 14 H 3.449940 4.108087 3.090261 3.706329 4.800098 15 H 4.415744 4.536770 3.896838 5.175033 5.387378 16 H 4.079629 3.714094 3.996967 4.875592 4.316577 6 7 8 9 10 6 C 0.000000 7 C 1.335525 0.000000 8 H 1.094393 2.112040 0.000000 9 H 2.127274 1.079999 2.479451 0.000000 10 H 2.134074 1.081170 3.097403 1.804413 0.000000 11 C 3.791917 3.786738 4.526032 4.501046 3.508247 12 C 3.525592 3.215868 4.164178 3.660130 3.056106 13 H 3.714091 4.079762 4.316529 4.875765 3.997150 14 H 4.536981 4.416318 5.387632 5.175860 3.897404 15 H 4.108439 3.450227 4.800874 3.707086 3.089864 16 H 3.177992 3.010876 3.559568 3.280492 3.217154 11 12 13 14 15 11 C 0.000000 12 C 1.327504 0.000000 13 H 1.082498 2.124364 0.000000 14 H 1.081483 2.125998 1.805554 0.000000 15 H 2.125998 1.081483 3.100299 2.523729 0.000000 16 H 2.124364 1.082498 2.516843 3.100300 1.805554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082268 2.2480395 1.6573278 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5854412808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000422 -0.000001 -0.000041 Rot= 1.000000 -0.000001 0.000276 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720831154462E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=6.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161149 -0.000018053 -0.000077150 2 6 0.000337538 0.000015992 0.000079020 3 1 0.000007217 0.000002933 -0.000028857 4 1 0.000014065 -0.000001308 -0.000004053 5 1 0.000035926 -0.000003145 0.000028584 6 6 0.000337795 -0.000014284 0.000079326 7 6 0.000160674 0.000019136 -0.000077433 8 1 0.000035929 0.000003372 0.000028776 9 1 0.000014050 0.000001404 -0.000004032 10 1 0.000007200 -0.000002912 -0.000029060 11 6 -0.000475437 0.000170595 0.000003127 12 6 -0.000474640 -0.000173271 0.000003227 13 1 -0.000116640 -0.000114997 0.000254383 14 1 0.000036516 -0.000115960 -0.000255053 15 1 0.000035904 0.000116077 -0.000255116 16 1 -0.000117246 0.000114421 0.000254312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475437 RMS 0.000155800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248197174 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62105 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798720 1.507331 0.655760 2 6 0 1.421296 0.737996 -0.240967 3 1 0 0.220751 1.117442 1.482169 4 1 0 0.820751 2.586634 0.623461 5 1 0 1.988847 1.190453 -1.060050 6 6 0 1.425449 -0.730232 -0.241153 7 6 0 0.807007 -1.503306 0.655219 8 1 0 1.995749 -1.179263 -1.060213 9 1 0 0.835147 -2.582459 0.622649 10 1 0 0.226631 -1.116903 1.481580 11 6 0 -2.127246 0.658122 -0.430169 12 6 0 -2.123746 -0.669362 -0.429916 13 1 0 -1.573872 1.253995 -1.145004 14 1 0 -2.676204 1.254949 0.285631 15 1 0 -2.669552 -1.268803 0.286110 16 1 0 -1.567235 -1.262581 -1.144525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335514 0.000000 3 H 1.081209 2.134124 0.000000 4 H 1.080010 2.127287 1.804412 0.000000 5 H 2.112064 1.094408 3.097478 2.479511 0.000000 6 C 2.490770 1.468234 2.799114 3.480635 2.162647 7 C 3.010649 2.490770 2.809958 4.090087 3.405178 8 H 3.405177 2.162647 3.858650 4.289214 2.369727 9 H 4.090086 3.480635 3.847795 5.169112 4.289215 10 H 2.809959 2.799114 2.234353 3.847795 3.858650 11 C 3.234451 3.554480 3.062858 3.676953 4.197899 12 C 3.802300 3.818858 3.513602 4.514551 4.557346 13 H 2.989335 3.170894 3.184549 3.261536 3.564298 14 H 3.503683 4.163419 3.137349 3.757155 4.855689 15 H 4.457855 4.586947 3.934281 5.211565 5.436981 16 H 4.063395 3.708105 3.970003 4.862582 4.320907 6 7 8 9 10 6 C 0.000000 7 C 1.335514 0.000000 8 H 1.094409 2.112065 0.000000 9 H 2.127287 1.080010 2.479511 0.000000 10 H 2.134124 1.081210 3.097479 1.804413 0.000000 11 C 3.819018 3.802588 4.557635 4.515038 3.513721 12 C 3.554732 3.234546 4.198513 3.677347 3.062414 13 H 3.708103 4.063508 4.320895 4.862751 3.970127 14 H 4.587157 4.458400 5.437264 5.212377 3.934772 15 H 4.163784 3.503954 4.856504 3.757907 3.136893 16 H 3.171062 2.988988 3.564956 3.261353 3.183646 11 12 13 14 15 11 C 0.000000 12 C 1.327488 0.000000 13 H 1.082718 2.124386 0.000000 14 H 1.081631 2.126074 1.806060 0.000000 15 H 2.126073 1.081631 3.100502 2.523761 0.000000 16 H 2.124386 1.082718 2.516585 3.100502 1.806060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178511 2.2185037 1.6396517 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4141459190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000416 -0.000001 -0.000038 Rot= 1.000000 -0.000001 0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.720016377444E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133665 -0.000022899 -0.000093623 2 6 0.000312403 0.000020339 0.000079239 3 1 0.000006387 0.000003563 -0.000033489 4 1 0.000011396 -0.000001589 -0.000005189 5 1 0.000032336 -0.000003937 0.000031912 6 6 0.000312743 -0.000018846 0.000079651 7 6 0.000133174 0.000023886 -0.000093946 8 1 0.000032312 0.000004169 0.000032188 9 1 0.000011381 0.000001676 -0.000005157 10 1 0.000006407 -0.000003567 -0.000033774 11 6 -0.000424596 0.000218047 0.000019798 12 6 -0.000423558 -0.000220433 0.000019899 13 1 -0.000161329 -0.000146906 0.000311417 14 1 0.000090076 -0.000148308 -0.000310077 15 1 0.000089299 0.000148697 -0.000310164 16 1 -0.000162095 0.000146105 0.000311316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424596 RMS 0.000162546 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 = 0.333000615 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88220 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803060 1.507319 0.652666 2 6 0 1.433462 0.738032 -0.238603 3 1 0 0.217635 1.117426 1.473863 4 1 0 0.825650 2.586637 0.620839 5 1 0 2.008410 1.190504 -1.052523 6 6 0 1.437629 -0.730202 -0.238776 7 6 0 0.811330 -1.503268 0.652116 8 1 0 2.015375 -1.179210 -1.052635 9 1 0 0.840050 -2.582432 0.620037 10 1 0 0.223449 -1.116898 1.473226 11 6 0 -2.142902 0.658070 -0.429302 12 6 0 -2.139405 -0.669398 -0.429050 13 1 0 -1.557524 1.253887 -1.118563 14 1 0 -2.723980 1.254840 0.260934 15 1 0 -2.717335 -1.268959 0.261410 16 1 0 -1.550896 -1.262384 -1.118088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335504 0.000000 3 H 1.081251 2.134178 0.000000 4 H 1.080023 2.127303 1.804415 0.000000 5 H 2.112087 1.094423 3.097554 2.479567 0.000000 6 C 2.490753 1.468240 2.799152 3.480643 2.162657 7 C 3.010598 2.490753 2.809942 4.090049 3.405172 8 H 3.405172 2.162657 3.858704 4.289238 2.369723 9 H 4.090049 3.480643 3.847774 5.169089 4.289238 10 H 2.809943 2.799152 2.234331 3.847776 3.858704 11 C 3.251241 3.582337 3.066786 3.692488 4.231463 12 C 3.816584 3.844803 3.517024 4.527205 4.588281 13 H 2.962066 3.160132 3.144914 3.237477 3.567108 14 H 3.557698 4.219118 3.184836 3.808292 4.911703 15 H 4.500443 4.637579 3.972269 5.248576 5.487079 16 H 4.043258 3.698859 3.938199 4.846319 4.323149 6 7 8 9 10 6 C 0.000000 7 C 1.335504 0.000000 8 H 1.094424 2.112088 0.000000 9 H 2.127303 1.080023 2.479567 0.000000 10 H 2.134179 1.081252 3.097556 1.804417 0.000000 11 C 3.844971 3.816848 4.588617 4.527689 3.517063 12 C 3.582608 3.251322 4.232134 3.692890 3.066266 13 H 3.698862 4.043349 4.323183 4.846487 3.938255 14 H 4.637790 4.500955 5.487399 5.249374 3.972672 15 H 4.219500 3.557953 4.912567 3.809045 3.184310 16 H 3.160331 2.961715 3.567841 3.237318 3.143942 11 12 13 14 15 11 C 0.000000 12 C 1.327473 0.000000 13 H 1.082934 2.124392 0.000000 14 H 1.081763 2.126146 1.806553 0.000000 15 H 2.126146 1.081763 3.100684 2.523807 0.000000 16 H 2.124392 1.082935 2.516280 3.100684 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286664 2.1914178 1.6230764 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2620820028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 0.000334 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719231833293E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.29D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114915 -0.000026467 -0.000104844 2 6 0.000291707 0.000023559 0.000079177 3 1 0.000006185 0.000003977 -0.000036463 4 1 0.000009528 -0.000001775 -0.000005977 5 1 0.000029204 -0.000004499 0.000034161 6 6 0.000292128 -0.000022243 0.000079691 7 6 0.000114408 0.000027398 -0.000105205 8 1 0.000029162 0.000004736 0.000034512 9 1 0.000009518 0.000001856 -0.000005931 10 1 0.000006230 -0.000003997 -0.000036817 11 6 -0.000386562 0.000260124 0.000031644 12 6 -0.000385334 -0.000262289 0.000031734 13 1 -0.000209336 -0.000175152 0.000356540 14 1 0.000144700 -0.000177078 -0.000354253 15 1 0.000143782 0.000177756 -0.000354371 16 1 -0.000210235 0.000174096 0.000356401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386562 RMS 0.000172978 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 = 0.420032230 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 0.803010 1.507317 0.652718 2 6 0 1.433097 0.738031 -0.238727 3 1 0 0.217916 1.117424 1.474104 4 1 0 0.825572 2.586635 0.620880 5 1 0 2.007738 1.190504 -1.052814 6 6 0 1.437263 -0.730204 -0.238901 7 6 0 0.811280 -1.503266 0.652168 8 1 0 2.014701 -1.179214 -1.052927 9 1 0 0.839972 -2.582431 0.620078 10 1 0 0.223732 -1.116895 1.473467 11 6 0 -2.142512 0.658072 -0.429238 12 6 0 -2.139015 -0.669398 -0.428986 13 1 0 -1.556173 1.253870 -1.116502 14 1 0 -2.724553 1.254829 0.258986 15 1 0 -2.717908 -1.268951 0.259462 16 1 0 -1.549547 -1.262359 -1.116026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335472 0.000000 3 H 1.081214 2.134102 0.000000 4 H 1.080024 2.127286 1.804388 0.000000 5 H 2.112009 1.094387 3.097437 2.479506 0.000000 6 C 2.490735 1.468241 2.799093 3.480634 2.162641 7 C 3.010594 2.490736 2.809924 4.090046 3.405125 8 H 3.405124 2.162641 3.858609 4.289205 2.369728 9 H 4.090045 3.480634 3.847758 5.169086 4.289205 10 H 2.809925 2.799093 2.234326 3.847759 3.858609 11 C 3.250837 3.581573 3.066812 3.692103 4.230473 12 C 3.816239 3.844091 3.517046 4.526892 4.587370 13 H 2.959750 3.157897 3.142809 3.235347 3.565044 14 H 3.558437 4.219105 3.186458 3.808945 4.911164 15 H 4.501019 4.637565 3.973563 5.249040 5.486595 16 H 4.041545 3.696942 3.936505 4.844873 4.321436 6 7 8 9 10 6 C 0.000000 7 C 1.335472 0.000000 8 H 1.094387 2.112009 0.000000 9 H 2.127286 1.080024 2.479506 0.000000 10 H 2.134102 1.081215 3.097437 1.804390 0.000000 11 C 3.844259 3.816504 4.587704 4.527376 3.517087 12 C 3.581843 3.250918 4.231143 3.692506 3.066294 13 H 3.696944 4.041636 4.321468 4.845042 3.936563 14 H 4.637775 4.501532 5.486912 5.249837 3.973968 15 H 4.219486 3.558692 4.912027 3.809696 3.185934 16 H 3.158096 2.959400 3.565775 3.235189 3.141839 11 12 13 14 15 11 C 0.000000 12 C 1.327475 0.000000 13 H 1.082173 2.123992 0.000000 14 H 1.080992 2.125749 1.804738 0.000000 15 H 2.125749 1.080992 3.099602 2.523789 0.000000 16 H 2.123992 1.082174 2.516238 3.099603 1.804738 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288725 2.1921942 1.6234716 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2733847466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.719216993520E-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 0.000104166 -0.000000213 -0.000083593 2 6 0.000306317 0.000000959 0.000059357 3 1 -0.000007249 0.000000007 -0.000018401 4 1 0.000009894 0.000000017 -0.000006046 5 1 0.000041671 0.000000090 0.000016313 6 6 0.000306725 0.000000705 0.000059726 7 6 0.000103720 0.000000855 -0.000083841 8 1 0.000041819 0.000000130 0.000016437 9 1 0.000009908 0.000000043 -0.000006020 10 1 -0.000007403 -0.000000034 -0.000018518 11 6 -0.000389072 -0.000000777 0.000027742 12 6 -0.000389192 -0.000001415 0.000027676 13 1 0.000037613 -0.000000666 0.000063633 14 1 -0.000103243 -0.000000646 -0.000059037 15 1 -0.000103263 0.000000070 -0.000059047 16 1 0.000037589 0.000000872 0.000063620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389192 RMS 0.000109859 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 = 0.0007626225 Magnitude of analytic gradient = 0.0007611267 Magnitude of difference = 0.0000048421 Angle between gradients (degrees)= 0.3463 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 = 0.692836382 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.14340 # 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 0.806900 1.507316 0.649250 2 6 0 1.445370 0.738067 -0.236277 3 1 0 0.213896 1.117430 1.465051 4 1 0 0.830015 2.586650 0.617866 5 1 0 2.027885 1.190551 -1.044812 6 6 0 1.449555 -0.730173 -0.236434 7 6 0 0.815151 -1.503241 0.648689 8 1 0 2.034928 -1.179155 -1.044859 9 1 0 0.844424 -2.582419 0.617078 10 1 0 0.219630 -1.116917 1.464353 11 6 0 -2.157815 0.658021 -0.428073 12 6 0 -2.154324 -0.669433 -0.427825 13 1 0 -1.539967 1.253768 -1.088732 14 1 0 -2.771490 1.254737 0.233524 15 1 0 -2.764855 -1.269121 0.233993 16 1 0 -1.533352 -1.262168 -1.088265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 H 1.081294 2.134235 0.000000 4 H 1.080037 2.127318 1.804420 0.000000 5 H 2.112106 1.094438 3.097630 2.479613 0.000000 6 C 2.490743 1.468246 2.799204 3.480657 2.162665 7 C 3.010569 2.490744 2.809959 4.090034 3.405171 8 H 3.405170 2.162666 3.858770 4.289261 2.369716 9 H 4.090034 3.480657 3.847792 5.169089 4.289261 10 H 2.809961 2.799204 2.234354 3.847794 3.858770 11 C 3.266720 3.609173 3.069199 3.706848 4.264275 12 C 3.829775 3.869824 3.519136 4.538923 4.618559 13 H 2.931323 3.147199 3.101036 3.210275 3.568683 14 H 3.611302 4.274291 3.232343 3.859086 4.967118 15 H 4.542959 4.687851 4.010497 5.285586 5.536758 16 H 4.020669 3.687765 3.903176 4.828021 4.324365 6 7 8 9 10 6 C 0.000000 7 C 1.335495 0.000000 8 H 1.094439 2.112107 0.000000 9 H 2.127317 1.080037 2.479614 0.000000 10 H 2.134236 1.081295 3.097632 1.804422 0.000000 11 C 3.870003 3.830013 4.618953 4.539408 3.519080 12 C 3.609468 3.266787 4.265018 3.707266 3.068589 13 H 3.687774 4.020736 4.324455 4.828192 3.903149 14 H 4.688065 4.543435 5.537124 5.286370 4.010796 15 H 4.274695 3.611541 4.968045 3.859845 3.231734 16 H 3.147439 2.930971 3.569510 3.210152 3.099984 11 12 13 14 15 11 C 0.000000 12 C 1.327459 0.000000 13 H 1.083107 2.124367 0.000000 14 H 1.081840 2.126195 1.806934 0.000000 15 H 2.126195 1.081840 3.100793 2.523867 0.000000 16 H 2.124367 1.083107 2.515945 3.100793 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403636 2.1661776 1.6073491 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1248760335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000408 -0.000001 -0.000039 Rot= 1.000000 -0.000001 0.000332 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718468643904E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103799 -0.000028706 -0.000110424 2 6 0.000274041 0.000025634 0.000078534 3 1 0.000006523 0.000004179 -0.000037711 4 1 0.000008359 -0.000001877 -0.000006407 5 1 0.000026406 -0.000004826 0.000035227 6 6 0.000274544 -0.000024491 0.000079172 7 6 0.000103281 0.000029632 -0.000110825 8 1 0.000026339 0.000005073 0.000035668 9 1 0.000008352 0.000001957 -0.000006346 10 1 0.000006601 -0.000004217 -0.000038148 11 6 -0.000359062 0.000284307 0.000038495 12 6 -0.000357765 -0.000286310 0.000038560 13 1 -0.000246628 -0.000191124 0.000374858 14 1 0.000186891 -0.000193670 -0.000372584 15 1 0.000185905 0.000194598 -0.000372741 16 1 -0.000247586 0.000189841 0.000374672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374858 RMS 0.000179111 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 = 0.462108820 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 0.806855 1.507314 0.649326 2 6 0 1.444929 0.738067 -0.236435 3 1 0 0.214258 1.117429 1.465371 4 1 0 0.829940 2.586649 0.617927 5 1 0 2.027066 1.190552 -1.045189 6 6 0 1.449114 -0.730175 -0.236593 7 6 0 0.815107 -1.503239 0.648765 8 1 0 2.034106 -1.179159 -1.045238 9 1 0 0.844349 -2.582418 0.617139 10 1 0 0.219996 -1.116914 1.464675 11 6 0 -2.157361 0.658023 -0.428001 12 6 0 -2.153870 -0.669432 -0.427753 13 1 0 -1.538575 1.253749 -1.086436 14 1 0 -2.771983 1.254724 0.231350 15 1 0 -2.765348 -1.269111 0.231818 16 1 0 -1.531960 -1.262141 -1.085969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335460 0.000000 3 H 1.081254 2.134154 0.000000 4 H 1.080038 2.127299 1.804392 0.000000 5 H 2.112021 1.094399 3.097504 2.479547 0.000000 6 C 2.490724 1.468248 2.799141 3.480647 2.162648 7 C 3.010564 2.490724 2.809940 4.090031 3.405119 8 H 3.405118 2.162648 3.858668 4.289224 2.369722 9 H 4.090030 3.480647 3.847776 5.169086 4.289225 10 H 2.809941 2.799141 2.234350 3.847777 3.858668 11 C 3.266267 3.608268 3.069281 3.706417 4.263090 12 C 3.829388 3.868981 3.519207 4.538572 4.617466 13 H 2.928857 3.144794 3.098826 3.208011 3.566440 14 H 3.612006 4.274120 3.234083 3.859704 4.966341 15 H 4.543510 4.687692 4.011892 5.286025 5.536057 16 H 4.018854 3.685703 3.901405 4.826491 4.322503 6 7 8 9 10 6 C 0.000000 7 C 1.335460 0.000000 8 H 1.094399 2.112021 0.000000 9 H 2.127299 1.080038 2.479547 0.000000 10 H 2.134153 1.081255 3.097504 1.804394 0.000000 11 C 3.869159 3.829627 4.617858 4.539057 3.519154 12 C 3.608563 3.266336 4.263830 3.706835 3.068674 13 H 3.685712 4.018921 4.322590 4.826662 3.901382 14 H 4.687905 4.543986 5.536420 5.286809 4.012193 15 H 4.274523 3.612245 4.967265 3.860461 3.233477 16 H 3.145032 2.928507 3.567264 3.207889 3.097777 11 12 13 14 15 11 C 0.000000 12 C 1.327460 0.000000 13 H 1.082276 2.123930 0.000000 14 H 1.080997 2.125761 1.804953 0.000000 15 H 2.125760 1.080997 3.099611 2.523844 0.000000 16 H 2.123930 1.082277 2.515899 3.099612 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405456 2.1670587 1.6078085 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1374626178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.718451156089E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091639 -0.000000008 -0.000086760 2 6 0.000290504 0.000000956 0.000056859 3 1 -0.000007804 0.000000059 -0.000018555 4 1 0.000008721 0.000000035 -0.000006415 5 1 0.000039957 0.000000077 0.000016080 6 6 0.000291007 0.000000616 0.000057315 7 6 0.000091177 0.000000583 -0.000087020 8 1 0.000040134 0.000000134 0.000016230 9 1 0.000008746 0.000000018 -0.000006380 10 1 -0.000007980 -0.000000089 -0.000018691 11 6 -0.000361856 -0.000000502 0.000033353 12 6 -0.000362007 -0.000001534 0.000033219 13 1 0.000037679 -0.000000820 0.000068707 14 1 -0.000098769 -0.000000777 -0.000063302 15 1 -0.000098795 0.000000223 -0.000063323 16 1 0.000037647 0.000001031 0.000068682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362007 RMS 0.000103703 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 = 0.0007206835 Magnitude of analytic gradient = 0.0007184761 Magnitude of difference = 0.0000063836 Angle between gradients (degrees)= 0.4769 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 = 0.765618749 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40462 # 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 0.810515 1.507322 0.645686 2 6 0 1.457054 0.738103 -0.233978 3 1 0 0.210031 1.117457 1.456061 4 1 0 0.834111 2.586673 0.614705 5 1 0 2.047089 1.190597 -1.037055 6 6 0 1.461263 -0.730145 -0.234114 7 6 0 0.818747 -1.503224 0.645115 8 1 0 2.054227 -1.179100 -1.037021 9 1 0 0.848536 -2.582416 0.613937 10 1 0 0.215672 -1.116958 1.455292 11 6 0 -2.172296 0.657974 -0.426668 12 6 0 -2.168813 -0.669467 -0.426428 13 1 0 -1.522462 1.253641 -1.056242 14 1 0 -2.818108 1.254637 0.203749 15 1 0 -2.811486 -1.269284 0.204204 16 1 0 -1.515862 -1.261942 -1.055790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335485 0.000000 3 H 1.081334 2.134293 0.000000 4 H 1.080053 2.127330 1.804426 0.000000 5 H 2.112119 1.094452 3.097702 2.479648 0.000000 6 C 2.490739 1.468254 2.799269 3.480675 2.162674 7 C 3.010558 2.490740 2.810007 4.090039 3.405171 8 H 3.405171 2.162674 3.858846 4.289281 2.369708 9 H 4.090038 3.480675 3.847846 5.169109 4.289281 10 H 2.810008 2.799270 2.234422 3.847848 3.858845 11 C 3.281540 3.635345 3.071039 3.720595 4.296449 12 C 3.842426 3.894252 3.520761 4.550160 4.648282 13 H 2.898913 3.133594 3.054790 3.181583 3.570158 14 H 3.664159 4.328443 3.279745 3.909208 5.021337 15 H 4.585121 4.737303 4.048857 5.322339 5.585471 16 H 3.996984 3.676110 3.866477 4.808822 4.325496 6 7 8 9 10 6 C 0.000000 7 C 1.335485 0.000000 8 H 1.094453 2.112120 0.000000 9 H 2.127329 1.080053 2.479648 0.000000 10 H 2.134294 1.081336 3.097704 1.804428 0.000000 11 C 3.894445 3.842634 4.648749 4.550649 3.520590 12 C 3.635673 3.281595 4.297280 3.721038 3.070323 13 H 3.676128 3.997021 4.325656 4.808998 3.866349 14 H 4.737520 4.585555 5.585896 5.323110 4.049030 15 H 4.328877 3.664385 5.022344 3.909981 3.279041 16 H 3.133885 2.898568 3.571100 3.181512 3.053648 11 12 13 14 15 11 C 0.000000 12 C 1.327445 0.000000 13 H 1.083267 2.124330 0.000000 14 H 1.081899 2.126236 1.807284 0.000000 15 H 2.126237 1.081899 3.100880 2.523929 0.000000 16 H 2.124330 1.083268 2.515592 3.100879 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526101 2.1421169 1.5921749 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9969999306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.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) = 0.717728994563E-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=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.23D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098997 -0.000028919 -0.000109517 2 6 0.000258603 0.000025943 0.000076505 3 1 0.000007046 0.000004089 -0.000036770 4 1 0.000007798 -0.000001839 -0.000006455 5 1 0.000024131 -0.000004811 0.000034635 6 6 0.000259186 -0.000024955 0.000077276 7 6 0.000098477 0.000029873 -0.000109955 8 1 0.000024045 0.000005073 0.000035167 9 1 0.000007798 0.000001921 -0.000006376 10 1 0.000007152 -0.000004144 -0.000037289 11 6 -0.000340122 0.000302219 0.000040312 12 6 -0.000338825 -0.000304109 0.000040334 13 1 -0.000283296 -0.000202848 0.000380955 14 1 0.000227150 -0.000206164 -0.000379660 15 1 0.000226133 0.000207358 -0.000379869 16 1 -0.000284274 0.000201314 0.000380708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380955 RMS 0.000184066 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 = 0.511645605 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 0.810474 1.507320 0.645785 2 6 0 1.456554 0.738102 -0.234163 3 1 0 0.210457 1.117457 1.456455 4 1 0 0.834037 2.586672 0.614785 5 1 0 2.046152 1.190597 -1.037507 6 6 0 1.460761 -0.730148 -0.234300 7 6 0 0.818706 -1.503222 0.645214 8 1 0 2.053286 -1.179105 -1.037476 9 1 0 0.848461 -2.582416 0.614016 10 1 0 0.216103 -1.116956 1.455688 11 6 0 -2.171789 0.657976 -0.426593 12 6 0 -2.168305 -0.669466 -0.426352 13 1 0 -1.521048 1.253622 -1.053729 14 1 0 -2.818522 1.254623 0.201352 15 1 0 -2.811900 -1.269272 0.201807 16 1 0 -1.514449 -1.261916 -1.053277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335449 0.000000 3 H 1.081295 2.134211 0.000000 4 H 1.080054 2.127311 1.804399 0.000000 5 H 2.112034 1.094413 3.097575 2.479580 0.000000 6 C 2.490720 1.468256 2.799206 3.480664 2.162657 7 C 3.010554 2.490721 2.809989 4.090037 3.405120 8 H 3.405118 2.162657 3.858744 4.289244 2.369713 9 H 4.090036 3.480664 3.847832 5.169108 4.289245 10 H 2.809990 2.799207 2.234420 3.847833 3.858744 11 C 3.281047 3.634326 3.071170 3.720125 4.295106 12 C 3.842005 3.893301 3.520876 4.549776 4.647042 13 H 2.896326 3.131064 3.052486 3.179211 3.567794 14 H 3.664831 4.328133 3.281586 3.909791 5.020351 15 H 4.585648 4.737016 4.050340 5.322754 5.584579 16 H 3.995090 3.673946 3.864643 4.807228 4.323534 6 7 8 9 10 6 C 0.000000 7 C 1.335449 0.000000 8 H 1.094413 2.112034 0.000000 9 H 2.127310 1.080054 2.479579 0.000000 10 H 2.134211 1.081296 3.097576 1.804400 0.000000 11 C 3.893493 3.842214 4.647505 4.550265 3.520709 12 C 3.634651 3.281104 4.295933 3.720567 3.070460 13 H 3.673961 3.995128 4.323689 4.807404 3.864519 14 H 4.737232 4.586082 5.585001 5.323525 4.050518 15 H 4.328565 3.665057 5.021353 3.910563 3.280887 16 H 3.131354 2.895982 3.568731 3.179139 3.051349 11 12 13 14 15 11 C 0.000000 12 C 1.327446 0.000000 13 H 1.082386 2.123867 0.000000 14 H 1.081002 2.125773 1.805178 0.000000 15 H 2.125773 1.081002 3.099623 2.523904 0.000000 16 H 2.123867 1.082386 2.515547 3.099624 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527641 2.1430776 1.5926845 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0105582403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717709436258E-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 0.000086650 0.000000175 -0.000084897 2 6 0.000275740 0.000000955 0.000054566 3 1 -0.000007235 0.000000111 -0.000017910 4 1 0.000008161 0.000000052 -0.000006387 5 1 0.000037835 0.000000064 0.000015489 6 6 0.000276345 0.000000529 0.000055120 7 6 0.000086171 0.000000375 -0.000085167 8 1 0.000038041 0.000000135 0.000015668 9 1 0.000008197 -0.000000001 -0.000006341 10 1 -0.000007433 -0.000000138 -0.000018067 11 6 -0.000343117 -0.000000215 0.000033788 12 6 -0.000343314 -0.000001713 0.000033563 13 1 0.000034354 -0.000000980 0.000071074 14 1 -0.000092338 -0.000000938 -0.000065748 15 1 -0.000092373 0.000000417 -0.000065785 16 1 0.000034314 0.000001175 0.000071034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343314 RMS 0.000098761 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 = 0.0006871312 Magnitude of analytic gradient = 0.0006842348 Magnitude of difference = 0.0000079420 Angle between gradients (degrees)= 0.6179 Pt 59 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822000689 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.66582 # 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 0.814221 1.507337 0.642151 2 6 0 1.468626 0.738139 -0.231680 3 1 0 0.206547 1.117507 1.447216 4 1 0 0.838243 2.586705 0.611520 5 1 0 2.065941 1.190642 -1.029370 6 6 0 1.472863 -0.730119 -0.231790 7 6 0 0.822431 -1.503215 0.641568 8 1 0 2.073196 -1.179046 -1.029237 9 1 0 0.852689 -2.582422 0.610779 10 1 0 0.212078 -1.117020 1.446360 11 6 0 -2.186762 0.657926 -0.425285 12 6 0 -2.183288 -0.669500 -0.425057 13 1 0 -1.506433 1.253513 -1.022068 14 1 0 -2.863241 1.254539 0.172178 15 1 0 -2.856638 -1.269441 0.172610 16 1 0 -1.499855 -1.261723 -1.021640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335474 0.000000 3 H 1.081371 2.134350 0.000000 4 H 1.080070 2.127338 1.804431 0.000000 5 H 2.112127 1.094465 3.097768 2.479667 0.000000 6 C 2.490741 1.468264 2.799346 3.480695 2.162683 7 C 3.010563 2.490742 2.810082 4.090061 3.405175 8 H 3.405174 2.162684 3.858931 4.289297 2.369699 9 H 4.090060 3.480695 3.847934 5.169147 4.289298 10 H 2.810084 2.799347 2.234533 3.847937 3.858931 11 C 3.296485 3.661390 3.073337 3.734409 4.328300 12 C 3.855206 3.918586 3.522799 4.561471 4.677742 13 H 2.866965 3.121106 3.008348 3.153334 3.572935 14 H 3.715980 4.381192 3.326875 3.958368 5.073917 15 H 4.626680 4.785575 4.087204 5.358605 5.632809 16 H 3.973769 3.665428 3.829855 4.790022 4.327707 6 7 8 9 10 6 C 0.000000 7 C 1.335475 0.000000 8 H 1.094466 2.112128 0.000000 9 H 2.127337 1.080070 2.479667 0.000000 10 H 2.134352 1.081373 3.097771 1.804434 0.000000 11 C 3.918796 3.855379 4.678297 4.561967 3.522488 12 C 3.661758 3.296531 4.329241 3.734887 3.072500 13 H 3.665453 3.973769 4.327949 4.790203 3.829601 14 H 4.785798 4.627063 5.633306 5.359364 4.087226 15 H 4.381665 3.716197 5.075024 3.959169 3.326062 16 H 3.121462 2.866635 3.574015 3.153333 3.007105 11 12 13 14 15 11 C 0.000000 12 C 1.327431 0.000000 13 H 1.083383 2.124272 0.000000 14 H 1.081912 2.126253 1.807526 0.000000 15 H 2.126254 1.081912 3.100903 2.523988 0.000000 16 H 2.124272 1.083383 2.515244 3.100902 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650362 2.1184420 1.5771817 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8718723496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000402 -0.000001 -0.000043 Rot= 1.000000 -0.000001 0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.717019068270E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-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 0.000099342 -0.000027665 -0.000102586 2 6 0.000243806 0.000024938 0.000073161 3 1 0.000007824 0.000003787 -0.000034087 4 1 0.000007722 -0.000001722 -0.000006129 5 1 0.000022061 -0.000004546 0.000032683 6 6 0.000244471 -0.000024103 0.000074078 7 6 0.000098823 0.000028679 -0.000103061 8 1 0.000021958 0.000004825 0.000033311 9 1 0.000007729 0.000001809 -0.000006030 10 1 0.000007954 -0.000003859 -0.000034691 11 6 -0.000327129 0.000304686 0.000037206 12 6 -0.000325948 -0.000306500 0.000037166 13 1 -0.000306675 -0.000204086 0.000366073 14 1 0.000253317 -0.000208163 -0.000366290 15 1 0.000252343 0.000209581 -0.000366564 16 1 -0.000307598 0.000202340 0.000365758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366564 RMS 0.000182860 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 = 0.552970696 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 0.814177 1.507335 0.642262 2 6 0 1.468088 0.738138 -0.231887 3 1 0 0.207006 1.117508 1.447658 4 1 0 0.838165 2.586705 0.611607 5 1 0 2.064935 1.190642 -1.029877 6 6 0 1.472324 -0.730121 -0.231998 7 6 0 0.822389 -1.503214 0.641679 8 1 0 2.072184 -1.179051 -1.029747 9 1 0 0.852610 -2.582422 0.610865 10 1 0 0.212544 -1.117019 1.446806 11 6 0 -2.186217 0.657928 -0.425200 12 6 0 -2.182743 -0.669499 -0.424972 13 1 0 -1.505005 1.253497 -1.019376 14 1 0 -2.863602 1.254524 0.169610 15 1 0 -2.856998 -1.269428 0.170042 16 1 0 -1.498427 -1.261699 -1.018949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335440 0.000000 3 H 1.081335 2.134273 0.000000 4 H 1.080071 2.127319 1.804406 0.000000 5 H 2.112045 1.094428 3.097648 2.479602 0.000000 6 C 2.490723 1.468265 2.799287 3.480684 2.162667 7 C 3.010560 2.490724 2.810068 4.090060 3.405125 8 H 3.405124 2.162667 3.858835 4.289262 2.369704 9 H 4.090059 3.480685 3.847923 5.169147 4.289263 10 H 2.810069 2.799288 2.234534 3.847925 3.858835 11 C 3.295957 3.660294 3.073488 3.733904 4.326859 12 C 3.854754 3.917562 3.522931 4.561058 4.676409 13 H 2.864277 3.118496 3.005950 3.150873 3.570509 14 H 3.716635 4.380798 3.328786 3.958933 5.072802 15 H 4.627195 4.785211 4.088752 5.359009 5.631800 16 H 3.971815 3.663199 3.827961 4.788381 4.325696 6 7 8 9 10 6 C 0.000000 7 C 1.335440 0.000000 8 H 1.094428 2.112045 0.000000 9 H 2.127318 1.080071 2.479601 0.000000 10 H 2.134273 1.081336 3.097649 1.804408 0.000000 11 C 3.917771 3.854929 4.676959 4.561554 3.522627 12 C 3.660660 3.296004 4.327794 3.734381 3.072658 13 H 3.663222 3.971816 4.325931 4.788561 3.827711 14 H 4.785432 4.627580 5.632293 5.359767 4.088779 15 H 4.381270 3.716852 5.073904 3.959732 3.327979 16 H 3.118851 2.863949 3.571584 3.150870 3.004714 11 12 13 14 15 11 C 0.000000 12 C 1.327432 0.000000 13 H 1.082495 2.123808 0.000000 14 H 1.081007 2.125785 1.805401 0.000000 15 H 2.125785 1.081007 3.099637 2.523961 0.000000 16 H 2.123808 1.082496 2.515204 3.099638 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651667 2.1194504 1.5777229 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8859020184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716999348513E-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 0.000087721 0.000000318 -0.000078130 2 6 0.000260708 0.000000940 0.000052076 3 1 -0.000005693 0.000000154 -0.000016465 4 1 0.000008090 0.000000064 -0.000005970 5 1 0.000035213 0.000000054 0.000014485 6 6 0.000261428 0.000000455 0.000052743 7 6 0.000087216 0.000000242 -0.000078408 8 1 0.000035454 0.000000129 0.000014698 9 1 0.000008138 -0.000000013 -0.000005910 10 1 -0.000005919 -0.000000171 -0.000016648 11 6 -0.000330160 0.000000072 0.000029522 12 6 -0.000330419 -0.000001928 0.000029178 13 1 0.000028234 -0.000001118 0.000070101 14 1 -0.000084073 -0.000001103 -0.000065629 15 1 -0.000084120 0.000000626 -0.000065684 16 1 0.000028183 0.000001280 0.000070041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330419 RMS 0.000094339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000273 Magnitude of corrector gradient = 0.0006569282 Magnitude of analytic gradient = 0.0006536003 Magnitude of difference = 0.0000090721 Angle between gradients (degrees)= 0.7380 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 = 0.855960527 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 9.92696 # 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 0.818309 1.507357 0.638814 2 6 0 1.480173 0.738175 -0.229378 3 1 0 0.203922 1.117576 1.438833 4 1 0 0.842693 2.586744 0.608469 5 1 0 2.084341 1.190687 -1.021902 6 6 0 1.484447 -0.730094 -0.229454 7 6 0 0.826494 -1.503209 0.638217 8 1 0 2.091741 -1.178996 -1.021643 9 1 0 0.857169 -2.582432 0.607764 10 1 0 0.209318 -1.117096 1.437871 11 6 0 -2.201584 0.657877 -0.424097 12 6 0 -2.198124 -0.669535 -0.423887 13 1 0 -1.492972 1.253393 -0.987219 14 1 0 -2.906546 1.254439 0.139482 15 1 0 -2.899968 -1.269588 0.139879 16 1 0 -1.486422 -1.261525 -0.986830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335463 0.000000 3 H 1.081403 2.134406 0.000000 4 H 1.080088 2.127340 1.804435 0.000000 5 H 2.112130 1.094477 3.097828 2.479672 0.000000 6 C 2.490746 1.468275 2.799431 3.480715 2.162693 7 C 3.010578 2.490747 2.810178 4.090093 3.405179 8 H 3.405178 2.162694 3.859022 4.289310 2.369694 9 H 4.090092 3.480715 3.848048 5.169197 4.289311 10 H 2.810181 2.799432 2.234679 3.848051 3.859022 11 C 3.312272 3.687776 3.077058 3.748912 4.360093 12 C 3.868728 3.943266 3.526091 4.573366 4.707181 13 H 2.837340 3.111168 2.963718 3.127199 3.578031 14 H 3.766675 4.432368 3.373730 4.006466 5.124629 15 H 4.667541 4.832504 4.125526 5.394291 5.678558 16 H 3.952367 3.656941 3.794895 4.772727 4.331849 6 7 8 9 10 6 C 0.000000 7 C 1.335463 0.000000 8 H 1.094479 2.112132 0.000000 9 H 2.127339 1.080088 2.479672 0.000000 10 H 2.134408 1.081405 3.097832 1.804439 0.000000 11 C 3.943497 3.868858 4.707845 4.573873 3.525607 12 C 3.688197 3.312310 4.361170 3.749439 3.076074 13 H 3.656973 3.952319 4.332190 4.772912 3.794479 14 H 4.832732 4.667864 5.679145 5.395037 4.125361 15 H 4.432894 3.766887 5.125866 4.007312 3.372788 16 H 3.111608 2.837036 3.579285 3.127291 2.962359 11 12 13 14 15 11 C 0.000000 12 C 1.327417 0.000000 13 H 1.083456 2.124202 0.000000 14 H 1.081887 2.126247 1.807663 0.000000 15 H 2.126248 1.081887 3.100873 2.524036 0.000000 16 H 2.124201 1.083455 2.514926 3.100871 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772563 2.0944831 1.5620583 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7433170541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000404 -0.000001 -0.000048 Rot= 1.000000 -0.000001 0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716348796064E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102822 -0.000025001 -0.000090380 2 6 0.000228663 0.000022636 0.000068170 3 1 0.000008586 0.000003295 -0.000029899 4 1 0.000007970 -0.000001534 -0.000005473 5 1 0.000020197 -0.000004044 0.000029422 6 6 0.000229425 -0.000021964 0.000069265 7 6 0.000102294 0.000026105 -0.000090905 8 1 0.000020079 0.000004345 0.000030163 9 1 0.000007984 0.000001628 -0.000005352 10 1 0.000008738 -0.000003385 -0.000030604 11 6 -0.000317071 0.000294012 0.000029999 12 6 -0.000316105 -0.000295775 0.000029878 13 1 -0.000315746 -0.000196506 0.000335402 14 1 0.000264786 -0.000201119 -0.000337175 15 1 0.000263925 0.000202716 -0.000337524 16 1 -0.000316547 0.000194592 0.000335013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337524 RMS 0.000175900 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 = 0.579971668 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 0.818258 1.507357 0.638922 2 6 0 1.479632 0.738174 -0.229594 3 1 0 0.204371 1.117580 1.439284 4 1 0 0.842607 2.586745 0.608550 5 1 0 2.083336 1.190686 -1.022426 6 6 0 1.483904 -0.730096 -0.229672 7 6 0 0.826445 -1.503209 0.638326 8 1 0 2.090728 -1.179001 -1.022172 9 1 0 0.857081 -2.582434 0.607845 10 1 0 0.209775 -1.117097 1.438327 11 6 0 -2.201028 0.657879 -0.424000 12 6 0 -2.197568 -0.669534 -0.423791 13 1 0 -1.491568 1.253381 -0.984416 14 1 0 -2.906865 1.254425 0.136817 15 1 0 -2.900287 -1.269574 0.137214 16 1 0 -1.485018 -1.261506 -0.984027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335432 0.000000 3 H 1.081371 2.134337 0.000000 4 H 1.080090 2.127322 1.804414 0.000000 5 H 2.112056 1.094444 3.097720 2.479611 0.000000 6 C 2.490730 1.468276 2.799380 3.480705 2.162679 7 C 3.010577 2.490731 2.810168 4.090094 3.405135 8 H 3.405133 2.162678 3.858937 4.289278 2.369698 9 H 4.090093 3.480705 3.848042 5.169199 4.289279 10 H 2.810170 2.799380 2.234683 3.848045 3.858937 11 C 3.311722 3.686665 3.077190 3.748386 4.358644 12 C 3.868258 3.942227 3.526207 4.572936 4.705839 13 H 2.834611 3.108572 2.961245 3.124703 3.575655 14 H 3.767310 4.431945 3.375639 4.007013 5.123477 15 H 4.668044 4.832111 4.127081 5.394684 5.677512 16 H 3.950397 3.654728 3.792956 4.771076 4.329881 6 7 8 9 10 6 C 0.000000 7 C 1.335432 0.000000 8 H 1.094444 2.112056 0.000000 9 H 2.127322 1.080089 2.479610 0.000000 10 H 2.134337 1.081372 3.097721 1.804416 0.000000 11 C 3.942457 3.868389 4.706497 4.573442 3.525731 12 C 3.687084 3.311761 4.359714 3.748912 3.076215 13 H 3.654757 3.950349 4.330214 4.771260 3.792547 14 H 4.832338 4.668369 5.678095 5.395428 4.126923 15 H 4.432469 3.767523 5.124707 4.007857 3.374705 16 H 3.109010 2.834309 3.576901 3.124793 2.959894 11 12 13 14 15 11 C 0.000000 12 C 1.327418 0.000000 13 H 1.082600 2.123756 0.000000 14 H 1.081013 2.125794 1.805611 0.000000 15 H 2.125794 1.081013 3.099652 2.524008 0.000000 16 H 2.123756 1.082600 2.514895 3.099653 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773766 2.0954918 1.5626025 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7572393657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.716330589630E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092750 0.000000408 -0.000067285 2 6 0.000244378 0.000000896 0.000049007 3 1 -0.000003464 0.000000179 -0.000014341 4 1 0.000008342 0.000000069 -0.000005218 5 1 0.000032099 0.000000050 0.000013074 6 6 0.000245238 0.000000405 0.000049809 7 6 0.000092197 0.000000189 -0.000067580 8 1 0.000032383 0.000000115 0.000013327 9 1 0.000008404 -0.000000016 -0.000005142 10 1 -0.000003726 -0.000000182 -0.000014554 11 6 -0.000319951 0.000000275 0.000021694 12 6 -0.000320282 -0.000002081 0.000021209 13 1 0.000020501 -0.000001179 0.000065827 14 1 -0.000074624 -0.000001205 -0.000062747 15 1 -0.000074682 0.000000781 -0.000062825 16 1 0.000020437 0.000001297 0.000065745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320282 RMS 0.000089955 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 = 0.0006264969 Magnitude of analytic gradient = 0.0006232264 Magnitude of difference = 0.0000093224 Angle between gradients (degrees)= 0.8005 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 = 0.872901512 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 10.18803 # 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 0.823012 1.507381 0.635822 2 6 0 1.491753 0.738211 -0.227075 3 1 0 0.202539 1.117661 1.431196 4 1 0 0.847685 2.586786 0.605694 5 1 0 2.102187 1.190732 -1.014793 6 6 0 1.496074 -0.730069 -0.227108 7 6 0 0.831168 -1.503203 0.635210 8 1 0 2.109774 -1.178951 -1.014372 9 1 0 0.862201 -2.582443 0.605039 10 1 0 0.207766 -1.117178 1.430098 11 6 0 -2.217049 0.657827 -0.423249 12 6 0 -2.213607 -0.669572 -0.423067 13 1 0 -1.482858 1.253287 -0.952711 14 1 0 -2.947798 1.254337 0.106405 15 1 0 -2.941255 -1.269721 0.106750 16 1 0 -1.476346 -1.261360 -0.952377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335450 0.000000 3 H 1.081428 2.134459 0.000000 4 H 1.080107 2.127335 1.804437 0.000000 5 H 2.112128 1.094488 3.097880 2.479662 0.000000 6 C 2.490751 1.468287 2.799519 3.480732 2.162706 7 C 3.010595 2.490752 2.810284 4.090129 3.405185 8 H 3.405184 2.162706 3.859116 4.289319 2.369695 9 H 4.090127 3.480732 3.848176 5.169249 4.289320 10 H 2.810287 2.799521 2.234845 3.848180 3.859116 11 C 3.329466 3.714856 3.082989 3.764598 4.392005 12 C 3.883481 3.968622 3.531325 4.586254 4.736766 13 H 2.811590 3.104861 2.922665 3.104557 3.586128 14 H 3.816192 4.481875 3.420289 4.053442 5.173343 15 H 4.707644 4.877990 4.163795 5.429332 5.722586 16 H 3.933872 3.651569 3.762953 4.757829 4.338496 6 7 8 9 10 6 C 0.000000 7 C 1.335451 0.000000 8 H 1.094490 2.112131 0.000000 9 H 2.127335 1.080107 2.479662 0.000000 10 H 2.134461 1.081431 3.097885 1.804442 0.000000 11 C 3.968880 3.883556 4.737570 4.586774 3.530618 12 C 3.715346 3.329496 4.393260 3.765192 3.081821 13 H 3.651608 3.933757 4.338961 4.758015 3.762325 14 H 4.878227 4.707892 5.723291 5.430065 4.163391 15 H 4.482474 3.816406 5.174751 4.054356 3.419188 16 H 3.105409 2.811323 3.587602 3.104771 2.921165 11 12 13 14 15 11 C 0.000000 12 C 1.327404 0.000000 13 H 1.083484 2.124124 0.000000 14 H 1.081828 2.126218 1.807699 0.000000 15 H 2.126220 1.081829 3.100797 2.524066 0.000000 16 H 2.124123 1.083483 2.514656 3.100794 1.807699 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889073 2.0697644 1.5465882 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6064001712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000407 -0.000001 -0.000053 Rot= 1.000000 -0.000001 0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715726656987E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.15D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106995 -0.000021341 -0.000074737 2 6 0.000212353 0.000019380 0.000061582 3 1 0.000009135 0.000002691 -0.000024814 4 1 0.000008327 -0.000001307 -0.000004594 5 1 0.000018459 -0.000003381 0.000025223 6 6 0.000213242 -0.000018892 0.000062906 7 6 0.000106428 0.000022560 -0.000075344 8 1 0.000018330 0.000003711 0.000026104 9 1 0.000008349 0.000001410 -0.000004446 10 1 0.000009305 -0.000002804 -0.000025645 11 6 -0.000306532 0.000272077 0.000020334 12 6 -0.000305868 -0.000273798 0.000020114 13 1 -0.000309451 -0.000181513 0.000294100 14 1 0.000260840 -0.000186204 -0.000296996 15 1 0.000260157 0.000187925 -0.000297422 16 1 -0.000310071 0.000179486 0.000293635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310071 RMS 0.000163758 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 = 0.587861521 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 0.822951 1.507382 0.635916 2 6 0 1.491239 0.738211 -0.227289 3 1 0 0.202945 1.117667 1.431620 4 1 0 0.847590 2.586788 0.605759 5 1 0 2.101244 1.190731 -1.015301 6 6 0 1.495558 -0.730071 -0.227323 7 6 0 0.831109 -1.503204 0.635305 8 1 0 2.108821 -1.178955 -1.014886 9 1 0 0.862104 -2.582445 0.605103 10 1 0 0.208180 -1.117181 1.430528 11 6 0 -2.216508 0.657829 -0.423140 12 6 0 -2.213067 -0.669571 -0.422958 13 1 0 -1.481507 1.253279 -0.949862 14 1 0 -2.948096 1.254324 0.103715 15 1 0 -2.941552 -1.269707 0.104060 16 1 0 -1.474994 -1.261347 -0.949528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335424 0.000000 3 H 1.081402 2.134401 0.000000 4 H 1.080108 2.127320 1.804420 0.000000 5 H 2.112065 1.094460 3.097789 2.479609 0.000000 6 C 2.490738 1.468288 2.799477 3.480724 2.162693 7 C 3.010597 2.490739 2.810279 4.090132 3.405148 8 H 3.405145 2.162693 3.859045 4.289291 2.369698 9 H 4.090131 3.480724 3.848175 5.169254 4.289293 10 H 2.810282 2.799478 2.234854 3.848179 3.859045 11 C 3.328912 3.713786 3.083073 3.764070 4.390629 12 C 3.883007 3.967621 3.531400 4.585821 4.735490 13 H 2.808877 3.102358 2.920141 3.102080 3.583894 14 H 3.816814 4.481476 3.422143 4.053979 5.172240 15 H 4.708140 4.877619 4.165312 5.429720 5.721583 16 H 3.931926 3.649438 3.760990 4.756202 4.336645 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 1.094461 2.112065 0.000000 9 H 2.127319 1.080108 2.479607 0.000000 10 H 2.134401 1.081403 3.097790 1.804423 0.000000 11 C 3.967877 3.883084 4.736287 4.586340 3.530703 12 C 3.714274 3.328944 4.391875 3.764661 3.081915 13 H 3.649473 3.931812 4.337101 4.756386 3.760370 14 H 4.877855 4.708390 5.722283 5.430452 4.164918 15 H 4.482072 3.817029 5.173640 4.054889 3.421052 16 H 3.102904 2.808612 3.585358 3.102291 2.918651 11 12 13 14 15 11 C 0.000000 12 C 1.327404 0.000000 13 H 1.082693 2.123714 0.000000 14 H 1.081020 2.125800 1.805798 0.000000 15 H 2.125799 1.081019 3.099668 2.524039 0.000000 16 H 2.123714 1.082693 2.514634 3.099669 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890300 2.0707282 1.5471084 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6196823995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715711150554E-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 0.000099023 0.000000428 -0.000054007 2 6 0.000226126 0.000000823 0.000045109 3 1 -0.000000948 0.000000183 -0.000011800 4 1 0.000008705 0.000000068 -0.000004254 5 1 0.000028606 0.000000049 0.000011351 6 6 0.000227168 0.000000375 0.000046085 7 6 0.000098381 0.000000219 -0.000054340 8 1 0.000028948 0.000000096 0.000011658 9 1 0.000008781 -0.000000012 -0.000004160 10 1 -0.000001261 -0.000000170 -0.000012055 11 6 -0.000309212 0.000000383 0.000012151 12 6 -0.000309616 -0.000002144 0.000011509 13 1 0.000012613 -0.000001164 0.000059194 14 1 -0.000064889 -0.000001229 -0.000057713 15 1 -0.000064961 0.000000860 -0.000057816 16 1 0.000012537 0.000001234 0.000059086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309616 RMS 0.000085248 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 = 0.0005934047 Magnitude of analytic gradient = 0.0005906162 Magnitude of difference = 0.0000087764 Angle between gradients (degrees)= 0.8054 Pt 62 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868965471 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44903 # 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 0.828462 1.507406 0.633289 2 6 0 1.503350 0.738248 -0.224799 3 1 0 0.202653 1.117754 1.424529 4 1 0 0.853346 2.586829 0.603306 5 1 0 2.119331 1.190778 -1.008196 6 6 0 1.507735 -0.730044 -0.224773 7 6 0 0.836578 -1.503192 0.632657 8 1 0 2.127167 -1.178912 -1.007558 9 1 0 0.867917 -2.582448 0.602718 10 1 0 0.207651 -1.117257 1.423251 11 6 0 -2.233273 0.657774 -0.422830 12 6 0 -2.229856 -0.669613 -0.422687 13 1 0 -1.476338 1.253197 -0.919276 14 1 0 -2.986965 1.254232 0.073538 15 1 0 -2.980468 -1.269839 0.073809 16 1 0 -1.469875 -1.261235 -0.919019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335437 0.000000 3 H 1.081447 2.134507 0.000000 4 H 1.080126 2.127325 1.804436 0.000000 5 H 2.112124 1.094498 3.097925 2.479640 0.000000 6 C 2.490755 1.468299 2.799606 3.480745 2.162720 7 C 3.010608 2.490757 2.810388 4.090160 3.405191 8 H 3.405189 2.162721 3.859207 4.289324 2.369703 9 H 4.090158 3.480744 3.848304 5.169297 4.289326 10 H 2.810391 2.799608 2.235017 3.848309 3.859207 11 C 3.348355 3.742732 3.091610 3.781722 4.424015 12 C 3.899718 3.994754 3.538925 4.600349 4.766477 13 H 2.790552 3.102582 2.886309 3.086139 3.597310 14 H 3.864569 4.529699 3.466621 4.099323 5.220003 15 H 4.747004 4.922012 4.202059 5.463733 5.764834 16 H 3.918850 3.649649 3.734857 4.745779 4.347725 6 7 8 9 10 6 C 0.000000 7 C 1.335438 0.000000 8 H 1.094500 2.112127 0.000000 9 H 2.127324 1.080126 2.479640 0.000000 10 H 2.134510 1.081450 3.097930 1.804441 0.000000 11 C 3.995048 3.899720 4.767469 4.600888 3.537918 12 C 3.743315 3.348377 4.425507 3.782405 3.090197 13 H 3.649695 3.918643 4.348356 4.745963 3.733940 14 H 4.922262 4.747155 5.765700 5.464453 4.201340 15 H 4.530396 3.864791 5.221643 4.100335 3.465311 16 H 3.103273 2.790335 3.599072 3.086512 2.884624 11 12 13 14 15 11 C 0.000000 12 C 1.327391 0.000000 13 H 1.083484 2.124050 0.000000 14 H 1.081755 2.126178 1.807671 0.000000 15 H 2.126180 1.081756 3.100699 2.524079 0.000000 16 H 2.124048 1.083483 2.514441 3.100695 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997039 2.0441269 1.5307120 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4586243422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000409 -0.000001 -0.000056 Rot= 1.000000 -0.000001 0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715157676255E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.12D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109554 -0.000017101 -0.000057905 2 6 0.000194599 0.000015555 0.000053678 3 1 0.000009294 0.000002051 -0.000019442 4 1 0.000008587 -0.000001059 -0.000003636 5 1 0.000016829 -0.000002637 0.000020528 6 6 0.000195672 -0.000015284 0.000055313 7 6 0.000108900 0.000018461 -0.000058648 8 1 0.000016697 0.000003006 0.000021596 9 1 0.000008621 0.000001171 -0.000003454 10 1 0.000009474 -0.000002194 -0.000020442 11 6 -0.000292764 0.000244790 0.000010321 12 6 -0.000292462 -0.000246466 0.000009975 13 1 -0.000292728 -0.000163161 0.000250377 14 1 0.000246662 -0.000167426 -0.000253792 15 1 0.000246197 0.000169239 -0.000254300 16 1 -0.000293131 0.000161054 0.000249831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293131 RMS 0.000148961 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 = 0.573516744 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 0.828393 1.507408 0.633363 2 6 0 1.502886 0.738247 -0.224999 3 1 0 0.202995 1.117761 1.424903 4 1 0 0.853247 2.586832 0.603350 5 1 0 2.118491 1.190777 -1.008662 6 6 0 1.507268 -0.730046 -0.224975 7 6 0 0.836512 -1.503194 0.632732 8 1 0 2.126315 -1.178915 -1.008031 9 1 0 0.867815 -2.582451 0.602761 10 1 0 0.208005 -1.117262 1.423632 11 6 0 -2.232772 0.657776 -0.422714 12 6 0 -2.229355 -0.669612 -0.422571 13 1 0 -1.475086 1.253193 -0.916460 14 1 0 -2.987240 1.254220 0.070897 15 1 0 -2.980743 -1.269826 0.071168 16 1 0 -1.468621 -1.261226 -0.916203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335416 0.000000 3 H 1.081426 2.134461 0.000000 4 H 1.080127 2.127313 1.804424 0.000000 5 H 2.112073 1.094477 3.097853 2.479596 0.000000 6 C 2.490746 1.468300 2.799574 3.480739 2.162711 7 C 3.010613 2.490747 2.810389 4.090166 3.405161 8 H 3.405159 2.162710 3.859151 4.289301 2.369705 9 H 4.090164 3.480739 3.848308 5.169304 4.289303 10 H 2.810391 2.799575 2.235029 3.848313 3.859152 11 C 3.347821 3.741752 3.091640 3.781214 4.422773 12 C 3.899260 3.993836 3.538953 4.599931 4.765324 13 H 2.787937 3.100259 2.883796 3.083756 3.595301 14 H 3.865169 4.529351 3.468365 4.099841 5.219001 15 H 4.747485 4.921687 4.203494 5.464111 5.763921 16 H 3.916984 3.647673 3.732916 4.744224 4.346061 6 7 8 9 10 6 C 0.000000 7 C 1.335415 0.000000 8 H 1.094477 2.112073 0.000000 9 H 2.127311 1.080127 2.479594 0.000000 10 H 2.134462 1.081428 3.097854 1.804427 0.000000 11 C 3.994127 3.899264 4.766306 4.600468 3.537958 12 C 3.742332 3.347844 4.424253 3.781894 3.090240 13 H 3.647715 3.916778 4.346680 4.744405 3.732008 14 H 4.921936 4.747639 5.764780 5.464831 4.202787 15 H 4.530045 3.865391 5.220630 4.100850 3.467067 16 H 3.100946 2.787721 3.597051 3.084124 2.882123 11 12 13 14 15 11 C 0.000000 12 C 1.327392 0.000000 13 H 1.082772 2.123682 0.000000 14 H 1.081027 2.125801 1.805959 0.000000 15 H 2.125801 1.081027 3.099684 2.524055 0.000000 16 H 2.123682 1.082772 2.514428 3.099684 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998341 2.0450066 1.5311857 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4708439758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.715145119413E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103929 0.000000395 -0.000040299 2 6 0.000205899 0.000000733 0.000040357 3 1 0.000001445 0.000000170 -0.000009165 4 1 0.000008971 0.000000061 -0.000003233 5 1 0.000024923 0.000000050 0.000009472 6 6 0.000207198 0.000000355 0.000041575 7 6 0.000103130 0.000000305 -0.000040708 8 1 0.000025350 0.000000074 0.000009853 9 1 0.000009066 -0.000000001 -0.000003115 10 1 0.000001055 -0.000000141 -0.000009482 11 6 -0.000295284 0.000000381 0.000002911 12 6 -0.000295777 -0.000002093 0.000002090 13 1 0.000005867 -0.000001076 0.000051620 14 1 -0.000055733 -0.000001164 -0.000051613 15 1 -0.000055817 0.000000848 -0.000051745 16 1 0.000005779 0.000001103 0.000051482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295777 RMS 0.000079955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560432 Magnitude of analytic gradient = 0.0005539470 Magnitude of difference = 0.0000076834 Angle between gradients (degrees)= 0.7631 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 = 0.854615745 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71002 # 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 0.834679 1.507429 0.631271 2 6 0 1.514896 0.738285 -0.222590 3 1 0 0.204353 1.117850 1.418970 4 1 0 0.859695 2.586869 0.601362 5 1 0 2.135622 1.190825 -1.002240 6 6 0 1.519370 -0.730019 -0.222480 7 6 0 0.842741 -1.503172 0.630611 8 1 0 2.143808 -1.178881 -1.001296 9 1 0 0.874342 -2.582444 0.600869 10 1 0 0.209031 -1.117325 1.417437 11 6 0 -2.250217 0.657719 -0.422863 12 6 0 -2.246833 -0.669658 -0.422774 13 1 0 -1.473188 1.253121 -0.887230 14 1 0 -3.024169 1.254125 0.041184 15 1 0 -3.017734 -1.269944 0.041351 16 1 0 -1.466789 -1.261148 -0.887080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335423 0.000000 3 H 1.081458 2.134551 0.000000 4 H 1.080144 2.127310 1.804432 0.000000 5 H 2.112120 1.094508 3.097964 2.479610 0.000000 6 C 2.490757 1.468311 2.799687 3.480752 2.162738 7 C 3.010612 2.490758 2.810481 4.090181 3.405197 8 H 3.405195 2.162739 3.859293 4.289327 2.369720 9 H 4.090178 3.480752 3.848421 5.169334 4.289329 10 H 2.810485 2.799689 2.235180 3.848428 3.859294 11 C 3.368945 3.771296 3.103060 3.800290 4.455947 12 C 3.917452 4.021564 3.549016 4.615662 4.796153 13 H 2.774305 3.104102 2.854995 3.071992 3.611180 14 H 3.911914 4.575891 3.512864 4.144201 5.264616 15 H 4.785697 4.964613 4.240429 5.497551 5.805303 16 H 3.907322 3.650990 3.710824 4.736583 4.359220 6 7 8 9 10 6 C 0.000000 7 C 1.335424 0.000000 8 H 1.094510 2.112123 0.000000 9 H 2.127309 1.080144 2.479610 0.000000 10 H 2.134555 1.081462 3.097970 1.804438 0.000000 11 C 4.021910 3.917352 4.797410 4.616227 3.547588 12 C 3.772008 3.368951 4.457771 3.801096 3.101298 13 H 3.651047 3.906983 4.360081 4.736760 3.709496 14 H 4.964886 4.785718 5.806399 5.498263 4.239272 15 H 4.576728 3.912146 5.266586 4.145355 3.511255 16 H 3.104986 2.774147 3.613340 3.072574 2.853043 11 12 13 14 15 11 C 0.000000 12 C 1.327381 0.000000 13 H 1.083473 2.123987 0.000000 14 H 1.081684 2.126135 1.807621 0.000000 15 H 2.126138 1.081686 3.100603 2.524077 0.000000 16 H 2.123984 1.083471 2.514277 3.100598 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094869 2.0176900 1.5145029 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2999868969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000407 -0.000001 -0.000057 Rot= 1.000000 0.000000 0.000243 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714643091943E-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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109162 -0.000012829 -0.000041985 2 6 0.000175478 0.000011683 0.000045058 3 1 0.000009076 0.000001452 -0.000014359 4 1 0.000008617 -0.000000811 -0.000002731 5 1 0.000015222 -0.000001907 0.000015860 6 6 0.000176840 -0.000011681 0.000047149 7 6 0.000108345 0.000014369 -0.000042951 8 1 0.000015097 0.000002331 0.000017190 9 1 0.000008667 0.000000935 -0.000002502 10 1 0.000009256 -0.000001637 -0.000015602 11 6 -0.000274461 0.000218161 0.000001751 12 6 -0.000274588 -0.000219782 0.000001253 13 1 -0.000272381 -0.000145474 0.000210793 14 1 0.000229207 -0.000148946 -0.000214232 15 1 0.000228995 0.000150876 -0.000214839 16 1 -0.000272532 0.000143259 0.000210146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274588 RMS 0.000134116 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 = 0.543101265 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 0.834607 1.507432 0.631328 2 6 0 1.514488 0.738284 -0.222772 3 1 0 0.204633 1.117858 1.419291 4 1 0 0.859596 2.586873 0.601389 5 1 0 2.134894 1.190824 -1.002655 6 6 0 1.518958 -0.730021 -0.222665 7 6 0 0.842671 -1.503176 0.630669 8 1 0 2.143066 -1.178883 -1.001720 9 1 0 0.874240 -2.582449 0.600893 10 1 0 0.209325 -1.117332 1.417767 11 6 0 -2.249764 0.657721 -0.422746 12 6 0 -2.246379 -0.669656 -0.422657 13 1 0 -1.472063 1.253119 -0.884502 14 1 0 -3.024411 1.254116 0.038637 15 1 0 -3.017976 -1.269933 0.038804 16 1 0 -1.465663 -1.261143 -0.884353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335407 0.000000 3 H 1.081443 2.134518 0.000000 4 H 1.080145 2.127300 1.804423 0.000000 5 H 2.112081 1.094492 3.097911 2.479576 0.000000 6 C 2.490750 1.468312 2.799665 3.480748 2.162731 7 C 3.010618 2.490751 2.810487 4.090188 3.405175 8 H 3.405172 2.162730 3.859253 4.289309 2.369721 9 H 4.090186 3.480748 3.848431 5.169342 4.289312 10 H 2.810490 2.799666 2.235196 3.848436 3.859254 11 C 3.368445 3.770421 3.103046 3.799815 4.454853 12 C 3.917024 4.020743 3.549006 4.615272 4.795137 13 H 2.771848 3.102004 2.852555 3.069756 3.609429 14 H 3.912476 4.575590 3.514470 4.144688 5.263718 15 H 4.786150 4.964331 4.241757 5.497910 5.804483 16 H 3.905578 3.649205 3.708950 4.735133 4.357769 6 7 8 9 10 6 C 0.000000 7 C 1.335407 0.000000 8 H 1.094492 2.112081 0.000000 9 H 2.127299 1.080145 2.479574 0.000000 10 H 2.134518 1.081446 3.097912 1.804428 0.000000 11 C 4.021085 3.916926 4.796381 4.615835 3.547594 12 C 3.771128 3.368454 4.456664 3.800617 3.101300 13 H 3.649257 3.905239 4.358615 4.735305 3.707634 14 H 4.964603 4.786176 5.805570 5.498621 4.240615 15 H 4.576423 3.912710 5.265675 4.145839 3.512876 16 H 3.102884 2.771692 3.611574 3.070334 2.850618 11 12 13 14 15 11 C 0.000000 12 C 1.327381 0.000000 13 H 1.082837 2.123660 0.000000 14 H 1.081036 2.125800 1.806093 0.000000 15 H 2.125800 1.081036 3.099698 2.524056 0.000000 16 H 2.123660 1.082838 2.514270 3.099699 1.806093 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096205 2.0184716 1.5149227 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3109993489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714633035358E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105813 0.000000345 -0.000027777 2 6 0.000184161 0.000000642 0.000034943 3 1 0.000003436 0.000000152 -0.000006700 4 1 0.000008999 0.000000053 -0.000002292 5 1 0.000021242 0.000000049 0.000007588 6 6 0.000185843 0.000000334 0.000036514 7 6 0.000104761 0.000000405 -0.000028324 8 1 0.000021797 0.000000053 0.000008081 9 1 0.000009121 0.000000011 -0.000002142 10 1 0.000002927 -0.000000106 -0.000007112 11 6 -0.000276940 0.000000316 -0.000004563 12 6 -0.000277547 -0.000001972 -0.000005604 13 1 0.000000892 -0.000000960 0.000044406 14 1 -0.000047594 -0.000001051 -0.000045540 15 1 -0.000047697 0.000000783 -0.000045708 16 1 0.000000785 0.000000947 0.000044232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277547 RMS 0.000073953 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 = 0.0005138267 Magnitude of analytic gradient = 0.0005123603 Magnitude of difference = 0.0000065028 Angle between gradients (degrees)= 0.7075 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 = 0.847916149 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97105 # 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 0.841610 1.507451 0.629782 2 6 0 1.526293 0.738321 -0.220495 3 1 0 0.207620 1.117947 1.414579 4 1 0 0.866671 2.586907 0.599868 5 1 0 2.150920 1.190872 -0.997030 6 6 0 1.530899 -0.729995 -0.220264 7 6 0 0.849588 -1.503143 0.629078 8 1 0 2.159624 -1.178858 -0.995635 9 1 0 0.881429 -2.582430 0.599512 10 1 0 0.211820 -1.117379 1.412668 11 6 0 -2.267734 0.657661 -0.423315 12 6 0 -2.264396 -0.669707 -0.423304 13 1 0 -1.472873 1.253051 -0.856447 14 1 0 -3.059641 1.254020 0.009308 15 1 0 -3.053294 -1.270039 0.009327 16 1 0 -1.466564 -1.261095 -0.856450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335411 0.000000 3 H 1.081463 2.134591 0.000000 4 H 1.080162 2.127291 1.804424 0.000000 5 H 2.112116 1.094517 3.097998 2.479575 0.000000 6 C 2.490755 1.468323 2.799762 3.480755 2.162758 7 C 3.010605 2.490756 2.810560 4.090190 3.405203 8 H 3.405201 2.162759 3.859374 4.289329 2.369746 9 H 4.090187 3.480754 3.848525 5.169359 4.289331 10 H 2.810565 2.799765 2.235331 3.848533 3.859375 11 C 3.391043 3.800301 3.117225 3.820129 4.487534 12 C 3.936531 4.048827 3.561514 4.632062 4.825549 13 H 2.762322 3.108759 2.828403 3.061616 3.627051 14 H 3.958406 4.620558 3.559255 4.188231 5.307226 15 H 4.823867 5.005891 4.279108 5.530904 5.844029 16 H 3.898897 3.655037 3.690569 4.729901 4.372424 6 7 8 9 10 6 C 0.000000 7 C 1.335411 0.000000 8 H 1.094520 2.112119 0.000000 9 H 2.127289 1.080161 2.479575 0.000000 10 H 2.134596 1.081469 3.098006 1.804432 0.000000 11 C 4.049251 3.936280 4.827199 4.632666 3.559464 12 C 3.801200 3.391020 4.489850 3.821110 3.114940 13 H 3.655112 3.898361 4.373624 4.730061 3.688633 14 H 5.006204 4.823706 5.845472 5.531612 4.277314 15 H 4.621600 3.958651 5.309687 4.189599 3.557196 16 H 3.109917 2.762235 3.629790 3.062487 2.826044 11 12 13 14 15 11 C 0.000000 12 C 1.327372 0.000000 13 H 1.083465 2.123940 0.000000 14 H 1.081630 2.126098 1.807586 0.000000 15 H 2.126102 1.081632 3.100529 2.524067 0.000000 16 H 2.123936 1.083462 2.514154 3.100522 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182160 1.9907391 1.4981090 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1322672020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000000 0.000219 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714181879787E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 0.000105626 -0.000008911 -0.000028182 2 6 0.000155375 0.000008136 0.000036298 3 1 0.000008585 0.000000937 -0.000009876 4 1 0.000008377 -0.000000581 -0.000001960 5 1 0.000013573 -0.000001254 0.000011561 6 6 0.000157207 -0.000008471 0.000039073 7 6 0.000104527 0.000010693 -0.000029497 8 1 0.000013480 0.000001755 0.000013271 9 1 0.000008454 0.000000719 -0.000001664 10 1 0.000008745 -0.000001177 -0.000011466 11 6 -0.000251879 0.000196776 -0.000004490 12 6 -0.000252552 -0.000198339 -0.000005189 13 1 -0.000254819 -0.000131467 0.000178929 14 1 0.000214934 -0.000133973 -0.000182098 15 1 0.000215028 0.000136124 -0.000182844 16 1 -0.000254660 0.000129035 0.000178134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254819 RMS 0.000121217 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 = 0.579959089 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 0.841536 1.507455 0.629826 2 6 0 1.525931 0.738320 -0.220661 3 1 0 0.207850 1.117957 1.414858 4 1 0 0.866574 2.586912 0.599884 5 1 0 2.150283 1.190870 -0.997403 6 6 0 1.530532 -0.729996 -0.220433 7 6 0 0.849518 -1.503148 0.629124 8 1 0 2.158967 -1.178859 -0.996021 9 1 0 0.881328 -2.582436 0.599525 10 1 0 0.212070 -1.117388 1.412960 11 6 0 -2.267322 0.657662 -0.423200 12 6 0 -2.263983 -0.669706 -0.423190 13 1 0 -1.471872 1.253050 -0.853811 14 1 0 -3.059838 1.254013 0.006853 15 1 0 -3.053490 -1.270028 0.006872 16 1 0 -1.465562 -1.261093 -0.853815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 H 1.081454 2.134569 0.000000 4 H 1.080163 2.127284 1.804419 0.000000 5 H 2.112088 1.094507 3.097961 2.479550 0.000000 6 C 2.490751 1.468324 2.799749 3.480753 2.162753 7 C 3.010613 2.490752 2.810571 4.090200 3.405189 8 H 3.405185 2.162752 3.859347 4.289315 2.369745 9 H 4.090196 3.480752 3.848539 5.169369 4.289319 10 H 2.810574 2.799750 2.235350 3.848546 3.859349 11 C 3.390576 3.799512 3.117179 3.819687 4.486563 12 C 3.936130 4.048086 3.561477 4.631698 4.824646 13 H 2.760028 3.106871 2.826053 3.059534 3.625533 14 H 3.958920 4.620279 3.560727 4.188677 5.306399 15 H 4.824283 5.005630 4.280332 5.531234 5.843273 16 H 3.897274 3.653432 3.688776 4.728556 4.371164 6 7 8 9 10 6 C 0.000000 7 C 1.335399 0.000000 8 H 1.094507 2.112088 0.000000 9 H 2.127282 1.080162 2.479547 0.000000 10 H 2.134569 1.081457 3.097963 1.804424 0.000000 11 C 4.048506 3.935883 4.826279 4.632299 3.559448 12 C 3.800406 3.390557 4.488860 3.820662 3.114916 13 H 3.653500 3.896738 4.372345 4.728709 3.686853 14 H 5.005941 4.824128 5.844702 5.531942 4.278558 15 H 4.621315 3.959168 5.308843 4.190041 3.558689 16 H 3.108024 2.759944 3.628250 3.060398 2.823715 11 12 13 14 15 11 C 0.000000 12 C 1.327373 0.000000 13 H 1.082891 2.123644 0.000000 14 H 1.081046 2.125797 1.806206 0.000000 15 H 2.125797 1.081046 3.099712 2.524049 0.000000 16 H 2.123645 1.082891 2.514151 3.099713 1.806205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183456 1.9914375 1.4984842 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1422388026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.714173580897E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104328 0.000000315 -0.000017202 2 6 0.000161605 0.000000553 0.000029132 3 1 0.000004942 0.000000138 -0.000004529 4 1 0.000008755 0.000000046 -0.000001506 5 1 0.000017688 0.000000045 0.000005792 6 6 0.000163879 0.000000309 0.000031242 7 6 0.000102880 0.000000487 -0.000017975 8 1 0.000018440 0.000000035 0.000006457 9 1 0.000008917 0.000000021 -0.000001307 10 1 0.000004247 -0.000000074 -0.000005088 11 6 -0.000254470 0.000000254 -0.000009737 12 6 -0.000255252 -0.000001858 -0.000011075 13 1 -0.000002363 -0.000000865 0.000038249 14 1 -0.000040484 -0.000000944 -0.000040130 15 1 -0.000040614 0.000000721 -0.000040346 16 1 -0.000002498 0.000000817 0.000038024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255252 RMS 0.000067306 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 = 0.0004673406 Magnitude of analytic gradient = 0.0004663072 Magnitude of difference = 0.0000055981 Angle between gradients (degrees)= 0.6753 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 = 0.860270573 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23214 # 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 0.849178 1.507474 0.628811 2 6 0 1.537433 0.738357 -0.218569 3 1 0 0.212420 1.118051 1.411403 4 1 0 0.874182 2.586946 0.598800 5 1 0 2.165069 1.190916 -0.992683 6 6 0 1.542244 -0.729970 -0.218149 7 6 0 0.857024 -1.503105 0.628036 8 1 0 2.174584 -1.178842 -0.990584 9 1 0 0.889112 -2.582406 0.598653 10 1 0 0.215871 -1.117418 1.408898 11 6 0 -2.285646 0.657599 -0.424127 12 6 0 -2.282377 -0.669762 -0.424232 13 1 0 -1.474778 1.252979 -0.826520 14 1 0 -3.093631 1.253919 -0.022362 15 1 0 -3.087414 -1.270125 -0.022562 16 1 0 -1.468604 -1.261073 -0.826750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335399 0.000000 3 H 1.081463 2.134629 0.000000 4 H 1.080178 2.127270 1.804413 0.000000 5 H 2.112113 1.094527 3.098028 2.479538 0.000000 6 C 2.490751 1.468335 2.799832 3.480754 2.162780 7 C 3.010589 2.490752 2.810630 4.090191 3.405210 8 H 3.405208 2.162781 3.859450 4.289330 2.369778 9 H 4.090187 3.480753 3.848618 5.169374 4.289333 10 H 2.810635 2.799835 2.235473 3.848629 3.859452 11 C 3.414395 3.829454 3.133931 3.840999 4.518467 12 C 3.956753 4.076279 3.576290 4.649367 4.854383 13 H 2.753821 3.115744 2.805912 3.054279 3.644166 14 H 4.004255 4.663803 3.606121 4.231588 5.347842 15 H 4.861697 5.045952 4.318396 5.563931 5.881023 16 H 3.893023 3.661129 3.673609 4.725261 4.386726 6 7 8 9 10 6 C 0.000000 7 C 1.335400 0.000000 8 H 1.094530 2.112118 0.000000 9 H 2.127268 1.080178 2.479538 0.000000 10 H 2.134635 1.081470 3.098039 1.804423 0.000000 11 C 4.076827 3.956269 4.856650 4.650033 3.573270 12 C 3.830643 3.414318 4.521551 3.842245 3.130816 13 H 3.661233 3.892176 4.388453 4.725387 3.670718 14 H 5.046334 4.861262 5.883015 5.564646 4.315616 15 H 4.665164 4.004516 5.351077 4.233291 3.603344 16 H 3.117318 2.753821 3.647798 3.055572 2.802894 11 12 13 14 15 11 C 0.000000 12 C 1.327365 0.000000 13 H 1.083469 2.123908 0.000000 14 H 1.081597 2.126072 1.807582 0.000000 15 H 2.126078 1.081600 3.100484 2.524052 0.000000 16 H 2.123903 1.083464 2.514060 3.100473 1.807580 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259124 1.9635925 1.4816906 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9579030718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= -0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000000 0.000199 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713772144032E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099511 -0.000005491 -0.000016745 2 6 0.000134762 0.000005058 0.000027720 3 1 0.000007946 0.000000512 -0.000006048 4 1 0.000007896 -0.000000379 -0.000001349 5 1 0.000011851 -0.000000698 0.000007737 6 6 0.000137387 -0.000005816 0.000031557 7 6 0.000097940 0.000007610 -0.000018608 8 1 0.000011847 0.000001307 0.000010009 9 1 0.000008021 0.000000535 -0.000000950 10 1 0.000008032 -0.000000824 -0.000008144 11 6 -0.000226109 0.000182344 -0.000008386 12 6 -0.000227587 -0.000183866 -0.000009380 13 1 -0.000243428 -0.000122261 0.000155030 14 1 0.000207116 -0.000123685 -0.000157733 15 1 0.000207640 0.000126275 -0.000158702 16 1 -0.000242824 0.000119379 0.000153992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243428 RMS 0.000111102 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 = 0.575280169 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 0.849100 1.507479 0.628848 2 6 0 1.537098 0.738356 -0.218726 3 1 0 0.212614 1.118063 1.411657 4 1 0 0.874085 2.586951 0.598811 5 1 0 2.164489 1.190914 -0.993030 6 6 0 1.541901 -0.729971 -0.218312 7 6 0 0.856952 -1.503110 0.628075 8 1 0 2.173974 -1.178843 -0.990952 9 1 0 0.889009 -2.582412 0.598658 10 1 0 0.216094 -1.117428 1.409171 11 6 0 -2.285255 0.657600 -0.424014 12 6 0 -2.281985 -0.669761 -0.424119 13 1 0 -1.473869 1.252978 -0.823920 14 1 0 -3.093776 1.253914 -0.024779 15 1 0 -3.087558 -1.270114 -0.024979 16 1 0 -1.467694 -1.261074 -0.824151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 H 1.081458 2.134615 0.000000 4 H 1.080179 2.127265 1.804411 0.000000 5 H 2.112096 1.094520 3.098006 2.479520 0.000000 6 C 2.490750 1.468335 2.799827 3.480753 2.162777 7 C 3.010599 2.490751 2.810644 4.090202 3.405202 8 H 3.405197 2.162775 3.859435 4.289319 2.369776 9 H 4.090197 3.480753 3.848635 5.169385 4.289325 10 H 2.810647 2.799828 2.235495 3.848644 3.859437 11 C 3.413941 3.828713 3.133858 3.840572 4.517568 12 C 3.956363 4.075583 3.576229 4.649015 4.853545 13 H 2.751635 3.114003 2.803611 3.052300 3.642815 14 H 4.004721 4.663518 3.607494 4.231994 5.347039 15 H 4.862077 5.045684 4.319543 5.564233 5.880287 16 H 3.891481 3.659649 3.671861 4.723986 4.385603 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 1.094521 2.112095 0.000000 9 H 2.127263 1.080179 2.479517 0.000000 10 H 2.134616 1.081462 3.098009 1.804418 0.000000 11 C 4.076124 3.955885 4.855787 4.649677 3.573240 12 C 3.829894 3.413870 4.520624 3.841811 3.130776 13 H 3.659743 3.890635 4.387302 4.724103 3.668992 14 H 5.046063 4.861651 5.882260 5.564948 4.316794 15 H 4.664871 4.004988 5.350248 4.233691 3.604750 16 H 3.115570 2.751640 3.646414 3.053584 2.800626 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.082935 2.123634 0.000000 14 H 1.081057 2.125795 1.806301 0.000000 15 H 2.125794 1.081057 3.099725 2.524036 0.000000 16 H 2.123635 1.082934 2.514060 3.099726 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260329 1.9642413 1.4820408 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9672101647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= 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:\Transition structures\Exercise_1_IRC.chk" B after Tr= 0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.713764899990E-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 0.000100055 0.000000326 -0.000008574 2 6 0.000138847 0.000000474 0.000023124 3 1 0.000006028 0.000000131 -0.000002649 4 1 0.000008273 0.000000044 -0.000000889 5 1 0.000014303 0.000000036 0.000004106 6 6 0.000142074 0.000000280 0.000026099 7 6 0.000097980 0.000000548 -0.000009717 8 1 0.000015370 0.000000022 0.000005043 9 1 0.000008501 0.000000029 -0.000000613 10 1 0.000005041 -0.000000047 -0.000003443 11 6 -0.000229020 0.000000243 -0.000012775 12 6 -0.000230101 -0.000001818 -0.000014572 13 1 -0.000004308 -0.000000832 0.000033250 14 1 -0.000034186 -0.000000885 -0.000035524 15 1 -0.000034364 0.000000708 -0.000035815 16 1 -0.000004492 0.000000743 0.000032949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230101 RMS 0.000060220 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 = 0.0004180058 Magnitude of analytic gradient = 0.0004172132 Magnitude of difference = 0.0000051497 Angle between gradients (degrees)= 0.6981 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 = 0.867701061 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49328 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.04148 -11.49328 2 -0.04144 -11.23214 3 -0.04140 -10.97105 4 -0.04135 -10.71002 5 -0.04129 -10.44903 6 -0.04123 -10.18803 7 -0.04116 -9.92696 8 -0.04109 -9.66582 9 -0.04102 -9.40462 10 -0.04094 -9.14340 11 -0.04086 -8.88220 12 -0.04078 -8.62105 13 -0.04069 -8.35995 14 -0.04060 -8.09885 15 -0.04049 -7.83773 16 -0.04037 -7.57658 17 -0.04024 -7.31539 18 -0.04008 -7.05416 19 -0.03989 -6.79291 20 -0.03967 -6.53164 21 -0.03941 -6.27037 22 -0.03910 -6.00908 23 -0.03874 -5.74780 24 -0.03832 -5.48651 25 -0.03782 -5.22522 26 -0.03724 -4.96394 27 -0.03657 -4.70265 28 -0.03578 -4.44137 29 -0.03487 -4.18008 30 -0.03382 -3.91879 31 -0.03261 -3.65749 32 -0.03122 -3.39620 33 -0.02965 -3.13489 34 -0.02788 -2.87359 35 -0.02590 -2.61229 36 -0.02368 -2.35099 37 -0.02125 -2.08969 38 -0.01858 -1.82841 39 -0.01570 -1.56714 40 -0.01264 -1.30588 41 -0.00946 -1.04466 42 -0.00628 -0.78346 43 -0.00332 -0.52229 44 -0.00099 -0.26114 45 0.00000 0.00000 46 -0.00131 0.26128 47 -0.00557 0.52254 48 -0.01249 0.78380 49 -0.02126 1.04506 50 -0.03114 1.30631 51 -0.04158 1.56756 52 -0.05221 1.82883 53 -0.06273 2.09009 54 -0.07289 2.35137 55 -0.08243 2.61265 56 -0.09109 2.87393 57 -0.09858 3.13520 58 -0.10460 3.39641 59 -0.10886 3.65734 60 -0.11120 3.91525 61 -0.11226 4.16560 62 -0.11300 4.42621 63 -0.11358 4.68748 64 -0.11401 4.94878 65 -0.11432 5.21010 66 -0.11452 5.47142 67 -0.11462 5.73277 -------------------------------------------------------------------------- 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 0.849100 1.507479 0.628848 2 6 0 1.537098 0.738356 -0.218726 3 1 0 0.212614 1.118063 1.411657 4 1 0 0.874085 2.586951 0.598811 5 1 0 2.164489 1.190914 -0.993030 6 6 0 1.541901 -0.729971 -0.218312 7 6 0 0.856952 -1.503110 0.628075 8 1 0 2.173974 -1.178843 -0.990952 9 1 0 0.889009 -2.582412 0.598658 10 1 0 0.216094 -1.117428 1.409171 11 6 0 -2.285255 0.657600 -0.424014 12 6 0 -2.281985 -0.669761 -0.424119 13 1 0 -1.473869 1.252978 -0.823920 14 1 0 -3.093776 1.253914 -0.024779 15 1 0 -3.087558 -1.270114 -0.024979 16 1 0 -1.467694 -1.261074 -0.824151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335392 0.000000 3 H 1.081458 2.134615 0.000000 4 H 1.080179 2.127265 1.804411 0.000000 5 H 2.112096 1.094520 3.098006 2.479520 0.000000 6 C 2.490750 1.468335 2.799827 3.480753 2.162777 7 C 3.010599 2.490751 2.810644 4.090202 3.405202 8 H 3.405197 2.162775 3.859435 4.289319 2.369776 9 H 4.090197 3.480753 3.848635 5.169385 4.289325 10 H 2.810647 2.799828 2.235495 3.848644 3.859437 11 C 3.413941 3.828713 3.133858 3.840572 4.517568 12 C 3.956363 4.075583 3.576229 4.649015 4.853545 13 H 2.751635 3.114003 2.803611 3.052300 3.642815 14 H 4.004721 4.663518 3.607494 4.231994 5.347039 15 H 4.862077 5.045684 4.319543 5.564233 5.880287 16 H 3.891481 3.659649 3.671861 4.723986 4.385603 6 7 8 9 10 6 C 0.000000 7 C 1.335391 0.000000 8 H 1.094521 2.112095 0.000000 9 H 2.127263 1.080179 2.479517 0.000000 10 H 2.134616 1.081462 3.098009 1.804418 0.000000 11 C 4.076124 3.955885 4.855787 4.649677 3.573240 12 C 3.829894 3.413870 4.520624 3.841811 3.130776 13 H 3.659743 3.890635 4.387302 4.724103 3.668992 14 H 5.046063 4.861651 5.882260 5.564948 4.316794 15 H 4.664871 4.004988 5.350248 4.233691 3.604750 16 H 3.115570 2.751640 3.646414 3.053584 2.800626 11 12 13 14 15 11 C 0.000000 12 C 1.327366 0.000000 13 H 1.082935 2.123634 0.000000 14 H 1.081057 2.125795 1.806301 0.000000 15 H 2.125794 1.081057 3.099725 2.524036 0.000000 16 H 2.123635 1.082934 2.514060 3.099726 1.806299 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260329 1.9642413 1.4820408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.324434 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.114552 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845160 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852577 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862933 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114541 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324456 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862933 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845146 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.288562 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288598 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.851814 0.000000 0.000000 0.000000 14 H 0.000000 0.859954 0.000000 0.000000 15 H 0.000000 0.000000 0.859951 0.000000 16 H 0.000000 0.000000 0.000000 0.851813 Mulliken charges: 1 1 C -0.324434 2 C -0.114552 3 H 0.154840 4 H 0.147423 5 H 0.137067 6 C -0.114541 7 C -0.324456 8 H 0.137067 9 H 0.147424 10 H 0.154854 11 C -0.288562 12 C -0.288598 13 H 0.148186 14 H 0.140046 15 H 0.140049 16 H 0.148187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022171 2 C 0.022515 6 C 0.022526 7 C -0.022178 11 C -0.000330 12 C -0.000362 APT charges: 1 1 C -0.324434 2 C -0.114552 3 H 0.154840 4 H 0.147423 5 H 0.137067 6 C -0.114541 7 C -0.324456 8 H 0.137067 9 H 0.147424 10 H 0.154854 11 C -0.288562 12 C -0.288598 13 H 0.148186 14 H 0.140046 15 H 0.140049 16 H 0.148187 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022171 2 C 0.022515 6 C 0.022526 7 C -0.022178 11 C -0.000330 12 C -0.000362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0868 Y= 0.0003 Z= -0.0384 Tot= 0.0949 N-N= 1.329672101647D+02 E-N=-2.239825120448D+02 KE=-2.079569565120D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 22.007 -0.076 52.733 -15.583 -0.037 24.007 This type of calculation cannot be archived. ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 5 minutes 12.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 10:39:35 2018.