Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12876. 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 11-Jun-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.ch k 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 -0.66327 1.60714 0. H -1.24756 2.12678 -0.75892 C 0.2203 2.30836 0.79462 H 0.33768 3.3784 0.68603 H 0.53387 1.93713 1.76535 C -0.66862 0.19605 -0.00011 H -1.25722 -0.31904 -0.75879 C 0.20935 -0.51204 0.7946 H 0.5264 -0.14319 1.76507 H 0.3188 -1.58289 0.68578 C 2.05374 1.58282 0.03127 H 1.89274 2.1359 -0.88625 H 2.58341 2.13671 0.7962 C 2.0484 0.20106 0.03082 H 2.57355 -0.35733 0.79563 H 1.88251 -0.35024 -0.88684 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 -0.663265 1.607143 0.000000 2 1 0 -1.247564 2.126776 -0.758917 3 6 0 0.220297 2.308359 0.794622 4 1 0 0.337681 3.378400 0.686032 5 1 0 0.533867 1.937129 1.765353 6 6 0 -0.668615 0.196051 -0.000111 7 1 0 -1.257223 -0.319039 -0.758794 8 6 0 0.209353 -0.512043 0.794599 9 1 0 0.526404 -0.143185 1.765067 10 1 0 0.318804 -1.582889 0.685778 11 6 0 2.053738 1.582822 0.031270 12 1 0 1.892745 2.135901 -0.886247 13 1 0 2.583406 2.136708 0.796195 14 6 0 2.048403 0.201061 0.030821 15 1 0 2.573550 -0.357326 0.795628 16 1 0 1.882511 -0.350242 -0.886842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.379786 2.145011 0.000000 4 H 2.147064 2.483434 1.081924 0.000000 5 H 2.158353 3.095384 1.085567 1.811266 0.000000 6 C 1.411102 2.153757 2.425615 3.407458 2.755754 7 H 2.153771 2.445834 3.391075 4.278118 3.830093 8 C 2.425654 3.391074 2.820423 3.894073 2.654452 9 H 2.755798 3.830167 2.654342 3.688020 2.080327 10 H 3.407500 4.278115 3.894016 4.961325 3.688124 11 C 2.717292 3.437859 2.114383 2.568592 2.332935 12 H 2.756484 3.142903 2.377424 2.536551 2.986142 13 H 3.384559 4.134586 2.369335 2.568505 2.275897 14 C 3.054695 3.898136 2.892416 3.667609 2.883809 15 H 3.868996 4.815422 3.555795 4.355086 3.219503 16 H 3.331489 3.993664 3.557870 4.331651 3.753005 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379779 2.145023 0.000000 9 H 2.158473 3.095501 1.085535 0.000000 10 H 2.147107 2.483539 1.081912 1.811273 0.000000 11 C 3.055376 3.899197 2.893594 2.884077 3.668801 12 H 3.332990 3.995657 3.559587 3.753743 4.333353 13 H 3.869870 4.816546 3.556967 3.219920 4.356147 14 C 2.717199 3.438191 2.115178 2.332937 2.569622 15 H 3.383942 4.134310 2.369254 2.275187 2.568648 16 H 2.755535 3.142499 2.377579 2.985719 2.537269 11 12 13 14 15 11 C 0.000000 12 H 1.083352 0.000000 13 H 1.082796 1.818688 0.000000 14 C 1.381771 2.146823 2.149129 0.000000 15 H 2.149098 3.083566 2.494054 1.082823 0.000000 16 H 2.146855 2.486164 3.083632 1.083310 1.818871 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3994596 3.8655298 2.4553640 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0443914650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.112860276774 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-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=1.66D-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 -- -1.05764 -0.95268 -0.92620 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65648 -0.61926 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23495 0.23826 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154068 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862487 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268322 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865358 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850816 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153750 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.862508 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268603 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850780 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865329 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856153 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862552 0.000000 0.000000 0.000000 14 C 0.000000 4.280258 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.154068 2 H 0.137513 3 C -0.268322 4 H 0.134642 5 H 0.149184 6 C -0.153750 7 H 0.137492 8 C -0.268603 9 H 0.149220 10 H 0.134671 11 C -0.280327 12 H 0.143847 13 H 0.137448 14 C -0.280258 15 H 0.137454 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016555 3 C 0.015504 6 C -0.016257 8 C 0.015288 11 C 0.000968 14 C 0.001052 APT charges: 1 1 C -0.154068 2 H 0.137513 3 C -0.268322 4 H 0.134642 5 H 0.149184 6 C -0.153750 7 H 0.137492 8 C -0.268603 9 H 0.149220 10 H 0.134671 11 C -0.280327 12 H 0.143847 13 H 0.137448 14 C -0.280258 15 H 0.137454 16 H 0.143857 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016555 3 C 0.015504 6 C -0.016257 8 C 0.015288 11 C 0.000968 14 C 0.001052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5311 Y= -0.0017 Z= 0.1481 Tot= 0.5513 N-N= 1.440443914650D+02 E-N=-2.461390348119D+02 KE=-2.102697844042D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.494 0.031 60.151 7.640 -0.032 24.967 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023272 -0.000027511 -0.000050269 2 1 -0.000000215 -0.000004974 0.000000210 3 6 -0.000021703 0.000025427 0.000038303 4 1 0.000022194 0.000001074 -0.000006479 5 1 0.000034910 0.000000859 -0.000003763 6 6 -0.000010525 0.000002355 0.000031607 7 1 0.000015952 0.000004333 -0.000012899 8 6 -0.000018681 0.000023777 -0.000021291 9 1 0.000012849 -0.000002330 0.000005239 10 1 0.000018454 0.000005296 -0.000004746 11 6 -0.000044845 -0.000005757 -0.000010680 12 1 -0.000019544 0.000002577 0.000008474 13 1 -0.000007830 -0.000007596 0.000011026 14 6 -0.000002714 -0.000015475 0.000032808 15 1 -0.000003750 0.000006128 -0.000018977 16 1 0.000002174 -0.000008181 0.000001436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050269 RMS 0.000018475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2613 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229430 0.715871 -0.278487 2 1 0 -1.810147 1.226994 -1.046346 3 6 0 -0.364791 1.416174 0.518416 4 1 0 -0.235303 2.484492 0.408739 5 1 0 -0.020634 1.036063 1.475631 6 6 0 -1.234823 -0.706909 -0.278598 7 1 0 -1.819794 -1.213519 -1.046214 8 6 0 -0.375754 -1.413948 0.518386 9 1 0 -0.028070 -1.036449 1.475331 10 1 0 -0.254236 -2.483172 0.408500 11 6 0 1.502076 0.678354 -0.255958 12 1 0 1.314904 1.241502 -1.162736 13 1 0 2.005368 1.242313 0.519813 14 6 0 1.496772 -0.688802 -0.256399 15 1 0 1.995466 -1.257062 0.519249 16 1 0 1.304653 -1.249966 -1.163327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089994 0.000000 3 C 1.368604 2.138532 0.000000 4 H 2.142100 2.485701 1.081712 0.000000 5 H 2.154215 3.098254 1.085905 1.811709 0.000000 6 C 1.422790 2.158800 2.428923 3.414164 2.754909 7 H 2.158815 2.440532 3.388272 4.278176 3.828486 8 C 2.428971 3.388281 2.830144 3.902511 2.654239 9 H 2.754954 3.828554 2.654134 3.684779 2.072526 10 H 3.414210 4.278174 3.902461 4.967701 3.684882 11 C 2.731857 3.449136 2.151564 2.592768 2.333454 12 H 2.744416 3.127251 2.382889 2.533319 2.964263 13 H 3.373180 4.124469 2.376528 2.564362 2.249625 14 C 3.066883 3.902564 2.914907 3.675907 2.877084 15 H 3.863781 4.806695 3.566091 4.357496 3.199649 16 H 3.327016 3.981331 3.567016 4.334632 3.734491 6 7 8 9 10 6 C 0.000000 7 H 1.089991 0.000000 8 C 1.368608 2.138550 0.000000 9 H 2.154325 3.098358 1.085879 0.000000 10 H 2.142140 2.485797 1.081703 1.811708 0.000000 11 C 3.067586 3.903654 2.916091 2.877371 3.677144 12 H 3.328530 3.983345 3.568741 3.735243 4.336379 13 H 3.864682 4.807850 3.567278 3.200101 4.358606 14 C 2.731745 3.449456 2.152321 2.333429 2.593816 15 H 3.372535 4.124171 2.376405 2.248880 2.564521 16 H 2.743464 3.126854 2.383027 2.963825 2.534082 11 12 13 14 15 11 C 0.000000 12 H 1.083704 0.000000 13 H 1.083131 1.818712 0.000000 14 C 1.367167 2.140233 2.142518 0.000000 15 H 2.142479 3.087889 2.499395 1.083164 0.000000 16 H 2.140261 2.491489 3.087948 1.083667 1.818883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3836755 3.8268909 2.4371305 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9232756878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -1.073279 -1.695288 -0.530774 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111877340808 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=5.50D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=9.17D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.74D-06 Max=2.25D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.84D-07 Max=4.65D-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=3.11D-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 0.000178966 0.002537545 0.000572138 2 1 0.000233358 -0.000169459 -0.000293610 3 6 -0.010104170 0.003870076 0.003864715 4 1 -0.000398590 0.000214613 0.000273521 5 1 0.000532905 -0.000065477 -0.000624174 6 6 0.000126566 -0.002566373 0.000654908 7 1 0.000250236 0.000166739 -0.000306234 8 6 -0.010117379 -0.003746935 0.003800041 9 1 0.000511085 0.000059457 -0.000615646 10 1 -0.000405540 -0.000205966 0.000276024 11 6 0.010407272 -0.002455572 -0.004175113 12 1 -0.000382143 0.000026331 0.000298793 13 1 -0.000462202 0.000015509 0.000069822 14 6 0.010449755 0.002360611 -0.004126858 15 1 -0.000459646 -0.000012808 0.000039929 16 1 -0.000360473 -0.000028293 0.000291744 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449755 RMS 0.003364564 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 = 0.000023885 at pt 19 Maximum DWI gradient std dev = 0.034005569 at pt 21 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.26112 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228791 0.720508 -0.277147 2 1 0 -1.806333 1.224351 -1.052406 3 6 0 -0.381969 1.422349 0.524190 4 1 0 -0.244431 2.489279 0.414347 5 1 0 -0.010029 1.034060 1.467279 6 6 0 -1.234281 -0.711556 -0.277191 7 1 0 -1.815737 -1.210903 -1.052444 8 6 0 -0.392919 -1.419931 0.524101 9 1 0 -0.017740 -1.034546 1.467074 10 1 0 -0.263391 -2.487834 0.414092 11 6 0 1.519299 0.673225 -0.262840 12 1 0 1.307888 1.243642 -1.159460 13 1 0 1.998684 1.244313 0.522514 14 6 0 1.514086 -0.683853 -0.263250 15 1 0 1.988970 -1.259115 0.521766 16 1 0 1.297967 -1.252092 -1.160109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090155 0.000000 3 C 1.360820 2.133933 0.000000 4 H 2.139084 2.488161 1.081352 0.000000 5 H 2.150982 3.100279 1.085599 1.811428 0.000000 6 C 1.432075 2.162392 2.433557 3.421020 2.754841 7 H 2.162391 2.435272 3.387548 4.279232 3.827460 8 C 2.433549 3.387527 2.842301 3.913568 2.656739 9 H 2.754845 3.827461 2.656695 3.684694 2.068621 10 H 3.421004 4.279206 3.913530 4.977150 3.684717 11 C 2.748534 3.462222 2.189845 2.620568 2.337169 12 H 2.736218 3.116120 2.392118 2.537356 2.946284 13 H 3.366070 4.118121 2.387301 2.567724 2.229734 14 C 3.081525 3.910139 2.941287 3.690567 2.875566 15 H 3.861497 4.801036 3.579330 4.364640 3.185694 16 H 3.324948 3.972537 3.579341 4.342323 3.720285 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 C 1.360792 2.133916 0.000000 9 H 2.150990 3.100301 1.085577 0.000000 10 H 2.139080 2.488184 1.081341 1.811398 0.000000 11 C 3.082212 3.910994 2.942305 2.876035 3.691682 12 H 3.326233 3.974076 3.580746 3.721036 4.343835 13 H 3.862256 4.801915 3.580218 3.186119 4.365508 14 C 2.748542 3.462416 2.190525 2.337413 2.621558 15 H 3.365636 4.117798 2.387313 2.229557 2.567971 16 H 2.735691 3.115837 2.392453 2.946269 2.538308 11 12 13 14 15 11 C 0.000000 12 H 1.083511 0.000000 13 H 1.082928 1.818306 0.000000 14 C 1.357088 2.135637 2.137775 0.000000 15 H 2.137788 3.090985 2.503447 1.082909 0.000000 16 H 2.135633 2.495754 3.090997 1.083494 1.818306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3609425 3.7809354 2.4148331 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7303828804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000333 -0.000001 -0.000126 Rot= 1.000000 -0.000001 0.000045 -0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109543558375 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=4.03D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.59D-08 Max=9.86D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.74D-08 Max=1.50D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.49D-09 Max=1.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060366 0.003477017 0.000852195 2 1 0.000278418 -0.000220310 -0.000432168 3 6 -0.015317787 0.005956034 0.005806151 4 1 -0.000831554 0.000405721 0.000505296 5 1 0.000632766 -0.000051356 -0.000726283 6 6 0.000026897 -0.003472590 0.000852134 7 1 0.000282141 0.000218748 -0.000432530 8 6 -0.015331651 -0.005830228 0.005790904 9 1 0.000632522 0.000047936 -0.000722197 10 1 -0.000833293 -0.000398952 0.000504270 11 6 0.016002008 -0.003448285 -0.006368809 12 1 -0.000383951 0.000084658 0.000288792 13 1 -0.000435395 0.000089019 0.000079188 14 6 0.016030952 0.003313949 -0.006363427 15 1 -0.000432725 -0.000087017 0.000080612 16 1 -0.000379713 -0.000084342 0.000285873 ------------------------------------------------------------------- Cartesian Forces: Max 0.016030952 RMS 0.005112428 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 = 0.000017283 at pt 45 Maximum DWI gradient std dev = 0.020695373 at pt 25 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 = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 0.52224 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228752 0.724292 -0.276183 2 1 0 -1.803307 1.221763 -1.058020 3 6 0 -0.398920 1.428907 0.530435 4 1 0 -0.256691 2.494957 0.421426 5 1 0 -0.002187 1.033400 1.460010 6 6 0 -1.234272 -0.715337 -0.276227 7 1 0 -1.812680 -1.208336 -1.058062 8 6 0 -0.409889 -1.426351 0.530334 9 1 0 -0.009904 -1.033942 1.459814 10 1 0 -0.275683 -2.493415 0.421165 11 6 0 1.536999 0.669324 -0.269862 12 1 0 1.303837 1.245437 -1.157193 13 1 0 1.994857 1.246130 0.523864 14 6 0 1.531813 -0.680097 -0.270267 15 1 0 1.985148 -1.260906 0.523121 16 1 0 1.293953 -1.253872 -1.157853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090349 0.000000 3 C 1.354893 2.130352 0.000000 4 H 2.137011 2.490342 1.081007 0.000000 5 H 2.148110 3.101611 1.085326 1.810961 0.000000 6 C 1.439640 2.165032 2.438503 3.427590 2.755111 7 H 2.165031 2.430118 3.387786 4.280697 3.826742 8 C 2.438497 3.387771 2.855279 3.925810 2.660995 9 H 2.755116 3.826747 2.660959 3.686772 2.067357 10 H 3.427576 4.280675 3.925778 4.988409 3.686791 11 C 2.766304 3.476208 2.228278 2.651064 2.343950 12 H 2.731626 3.108816 2.404398 2.547271 2.932646 13 H 3.362149 4.114487 2.400754 2.576729 2.215808 14 C 3.097267 3.919267 2.969302 3.709199 2.878035 15 H 3.861224 4.797504 3.594291 4.375236 3.176649 16 H 3.324833 3.966328 3.593527 4.353428 3.710094 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.354875 2.130341 0.000000 9 H 2.148121 3.101631 1.085314 0.000000 10 H 2.137009 2.490361 1.080998 1.810937 0.000000 11 C 3.097946 3.920104 2.970276 2.878507 3.710290 12 H 3.326069 3.967810 3.594865 3.710824 4.354895 13 H 3.861964 4.798357 3.595135 3.177073 4.376082 14 C 2.766316 3.476391 2.228916 2.344201 2.652026 15 H 3.361735 4.114171 2.400755 2.215657 2.576981 16 H 2.731154 3.108569 2.404746 2.932677 2.548239 11 12 13 14 15 11 C 0.000000 12 H 1.083341 0.000000 13 H 1.082747 1.817543 0.000000 14 C 1.349431 2.132204 2.134339 0.000000 15 H 2.134349 3.093444 2.507054 1.082735 0.000000 16 H 2.132201 2.499328 3.093452 1.083330 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3355540 3.7313392 2.3906607 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4969163819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000376 0.000001 -0.000094 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106580271632 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.15D-04 Max=4.16D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.12D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.95D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.65D-08 Max=5.88D-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 -0.000401308 0.003236645 0.000642385 2 1 0.000230732 -0.000235663 -0.000449886 3 6 -0.017279325 0.007078484 0.006939888 4 1 -0.001223851 0.000544105 0.000697474 5 1 0.000505890 0.000054948 -0.000664236 6 6 -0.000425736 -0.003231044 0.000643725 7 1 0.000233437 0.000233965 -0.000450255 8 6 -0.017301353 -0.006937372 0.006924475 9 1 0.000504493 -0.000058618 -0.000663763 10 1 -0.001227295 -0.000534453 0.000697016 11 6 0.018568260 -0.002922448 -0.007359125 12 1 -0.000182560 0.000094661 0.000200713 13 1 -0.000204747 0.000099531 -0.000002655 14 6 0.018586546 0.002770147 -0.007353052 15 1 -0.000204063 -0.000098305 -0.000002577 16 1 -0.000179120 -0.000094581 0.000199873 ------------------------------------------------------------------- Cartesian Forces: Max 0.018586546 RMS 0.005837851 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 = 0.000010753 at pt 45 Maximum DWI gradient std dev = 0.011149871 at pt 47 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 = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.78338 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229202 0.727290 -0.275569 2 1 0 -1.801191 1.219263 -1.063044 3 6 0 -0.415607 1.435720 0.537045 4 1 0 -0.272164 2.501471 0.429911 5 1 0 0.002957 1.034270 1.454093 6 6 0 -1.234743 -0.718330 -0.275612 7 1 0 -1.810538 -1.205852 -1.063087 8 6 0 -0.426598 -1.433029 0.536929 9 1 0 -0.004774 -1.034850 1.453898 10 1 0 -0.291198 -2.499809 0.429645 11 6 0 1.554977 0.666515 -0.276968 12 1 0 1.302840 1.246936 -1.156037 13 1 0 1.994198 1.247659 0.523822 14 6 0 1.549808 -0.677434 -0.277368 15 1 0 1.984489 -1.262433 0.523080 16 1 0 1.292986 -1.255374 -1.156704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090563 0.000000 3 C 1.350611 2.127671 0.000000 4 H 2.135729 2.492167 1.080684 0.000000 5 H 2.145736 3.102444 1.085051 1.810337 0.000000 6 C 1.445631 2.166836 2.443630 3.433866 2.755973 7 H 2.166835 2.425133 3.388828 4.282508 3.826631 8 C 2.443625 3.388816 2.868770 3.938983 2.667072 9 H 2.755978 3.826636 2.667043 3.691288 2.069134 10 H 3.433852 4.282487 3.938959 5.001315 3.691305 11 C 2.784843 3.491034 2.266605 2.684248 2.353845 12 H 2.730657 3.105547 2.419757 2.563147 2.923645 13 H 3.361564 4.113870 2.417168 2.591768 2.208162 14 C 3.113864 3.929878 2.998590 3.731656 2.884551 15 H 3.863243 4.796455 3.611189 4.389548 3.173027 16 H 3.326979 3.963147 3.609718 4.368172 3.704444 6 7 8 9 10 6 C 0.000000 7 H 1.090567 0.000000 8 C 1.350598 2.127664 0.000000 9 H 2.145743 3.102458 1.085042 0.000000 10 H 2.135727 2.492181 1.080676 1.810315 0.000000 11 C 3.114536 3.930704 2.999525 2.885024 3.732729 12 H 3.328174 3.964584 3.610997 3.705153 4.369603 13 H 3.863969 4.797292 3.611995 3.173448 4.390377 14 C 2.784851 3.491204 2.267197 2.354093 2.685185 15 H 3.361162 4.113558 2.417154 2.208027 2.592022 16 H 2.730229 3.105330 2.420108 2.923705 2.564129 11 12 13 14 15 11 C 0.000000 12 H 1.083154 0.000000 13 H 1.082547 1.816563 0.000000 14 C 1.343959 2.129848 2.131987 0.000000 15 H 2.131994 3.095320 2.510111 1.082538 0.000000 16 H 2.129843 2.502329 3.095325 1.083146 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): 4.3081826 3.6788683 2.3650187 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2267459906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000401 0.000001 -0.000060 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103398029917 A.U. after 13 cycles NFock= 12 Conv=0.45D-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=9.23D-06 Max=9.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.41D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000793693 0.002659480 0.000420534 2 1 0.000155792 -0.000228617 -0.000409355 3 6 -0.017507541 0.007362231 0.007308792 4 1 -0.001536195 0.000621957 0.000828182 5 1 0.000294553 0.000180551 -0.000528448 6 6 -0.000810744 -0.002651454 0.000420399 7 1 0.000157981 0.000227362 -0.000409281 8 6 -0.017533551 -0.007221397 0.007294119 9 1 0.000293096 -0.000182544 -0.000528330 10 1 -0.001540304 -0.000610087 0.000827829 11 6 0.019250715 -0.002166666 -0.007597616 12 1 0.000075114 0.000086474 0.000088842 13 1 0.000078350 0.000092997 -0.000106040 14 6 0.019260626 0.002011787 -0.007592091 15 1 0.000078328 -0.000093858 -0.000105726 16 1 0.000077472 -0.000088218 0.000088190 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260626 RMS 0.005980117 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 = 0.000006169 at pt 34 Maximum DWI gradient std dev = 0.007657418 at pt 47 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 = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 1.04454 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230006 0.729654 -0.275174 2 1 0 -1.799906 1.216862 -1.067438 3 6 0 -0.432016 1.442568 0.543817 4 1 0 -0.290639 2.508592 0.439555 5 1 0 0.005583 1.036583 1.449579 6 6 0 -1.235562 -0.720686 -0.275218 7 1 0 -1.809231 -1.203462 -1.067478 8 6 0 -0.443032 -1.439745 0.543688 9 1 0 -0.002164 -1.037180 1.449383 10 1 0 -0.309721 -2.506788 0.439285 11 6 0 1.573076 0.664496 -0.284089 12 1 0 1.304726 1.248173 -1.155943 13 1 0 1.996537 1.248942 0.522492 14 6 0 1.567916 -0.675560 -0.284483 15 1 0 1.986824 -1.263737 0.521753 16 1 0 1.294892 -1.256637 -1.156615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090797 0.000000 3 C 1.347509 2.125608 0.000000 4 H 2.134916 2.493487 1.080401 0.000000 5 H 2.143749 3.102848 1.084768 1.809616 0.000000 6 C 1.450351 2.167992 2.448708 3.439770 2.757419 7 H 2.167992 2.420343 3.390349 4.284462 3.827131 8 C 2.448706 3.390339 2.882334 3.952649 2.674714 9 H 2.757426 3.827136 2.674691 3.698036 2.073777 10 H 3.439759 4.284442 3.952632 5.015417 3.698052 11 C 2.803854 3.506530 2.304609 2.719888 2.366662 12 H 2.733036 3.106051 2.437878 2.584466 2.919125 13 H 3.364003 4.116052 2.436353 2.612427 2.206464 14 C 3.130987 3.941637 3.028576 3.757297 2.894700 15 H 3.867389 4.797731 3.629788 4.407274 3.174531 16 H 3.331277 3.962818 3.627587 4.386185 3.703164 6 7 8 9 10 6 C 0.000000 7 H 1.090801 0.000000 8 C 1.347500 2.125603 0.000000 9 H 2.143755 3.102858 1.084761 0.000000 10 H 2.134914 2.493497 1.080395 1.809596 0.000000 11 C 3.131654 3.942457 3.029478 2.895169 3.758356 12 H 3.332438 3.964223 3.628817 3.703852 4.387588 13 H 3.868105 4.798558 3.630563 3.174947 4.408091 14 C 2.803856 3.506691 2.305159 2.366899 2.720801 15 H 3.363604 4.115740 2.436321 2.206331 2.612680 16 H 2.732636 3.105858 2.438226 2.919202 2.585452 11 12 13 14 15 11 C 0.000000 12 H 1.082969 0.000000 13 H 1.082344 1.815419 0.000000 14 C 1.340066 2.128253 2.130407 0.000000 15 H 2.130411 3.096710 2.512699 1.082337 0.000000 16 H 2.128248 2.504829 3.096713 1.082962 1.815417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2800132 3.6246063 2.3384993 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9298773936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000421 0.000001 -0.000026 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) = 0.100218174320 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.29D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.86D-06 Max=8.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=2.00D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.42D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001053457 0.002063217 0.000274170 2 1 0.000082917 -0.000212089 -0.000346883 3 6 -0.016854951 0.007114131 0.007177906 4 1 -0.001748584 0.000646065 0.000896020 5 1 0.000088600 0.000289384 -0.000377716 6 6 -0.001064683 -0.002053749 0.000273383 7 1 0.000084774 0.000211317 -0.000346657 8 6 -0.016881922 -0.006979788 0.007164521 9 1 0.000086794 -0.000289805 -0.000377872 10 1 -0.001752843 -0.000632633 0.000895701 11 6 0.018864401 -0.001522945 -0.007407234 12 1 0.000307503 0.000072661 -0.000014038 13 1 0.000331834 0.000080515 -0.000197346 14 6 0.018868997 0.001372937 -0.007402443 15 1 0.000331473 -0.000083249 -0.000196993 16 1 0.000309148 -0.000075969 -0.000014520 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868997 RMS 0.005805508 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= -0.0001505223 Current lowest Hessian eigenvalue = 0.0000210070 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003507 at pt 34 Maximum DWI gradient std dev = 0.005490942 at pt 47 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 = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.30574 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231072 0.731519 -0.274898 2 1 0 -1.799339 1.214557 -1.071224 3 6 0 -0.448162 1.449297 0.550615 4 1 0 -0.311754 2.516087 0.450071 5 1 0 0.006022 1.040169 1.446395 6 6 0 -1.236636 -0.722541 -0.274943 7 1 0 -1.808644 -1.201163 -1.071261 8 6 0 -0.459204 -1.446346 0.550474 9 1 0 -0.001747 -1.040767 1.446195 10 1 0 -0.330885 -2.514122 0.449798 11 6 0 1.591201 0.663026 -0.291179 12 1 0 1.309150 1.249191 -1.156801 13 1 0 2.001549 1.250023 0.520050 14 6 0 1.586045 -0.674234 -0.291569 15 1 0 1.991829 -1.264859 0.519315 16 1 0 1.299331 -1.257698 -1.157477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091049 0.000000 3 C 1.345223 2.123945 0.000000 4 H 2.134340 2.494239 1.080165 0.000000 5 H 2.142083 3.102925 1.084477 1.808861 0.000000 6 C 1.454071 2.168651 2.453593 3.445253 2.759412 7 H 2.168650 2.415738 3.392099 4.286383 3.828208 8 C 2.453592 3.392090 2.895664 3.966447 2.683630 9 H 2.759420 3.828214 2.683611 3.706694 2.080951 10 H 3.445244 4.286364 3.966435 5.030246 3.706710 11 C 2.823150 3.522558 2.342187 2.757630 2.382056 12 H 2.738332 3.109859 2.458344 2.610439 2.918640 13 H 3.369069 4.120699 2.457993 2.638027 2.210041 14 C 3.148422 3.954266 3.058865 3.785475 2.907949 15 H 3.873421 4.801070 3.649819 4.427961 3.180575 16 H 3.337494 3.965002 3.646797 4.406955 3.705805 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345217 2.123942 0.000000 9 H 2.142087 3.102933 1.084471 0.000000 10 H 2.134338 2.494244 1.080161 1.808843 0.000000 11 C 3.149083 3.955082 3.059737 2.908413 3.786520 12 H 3.338626 3.966382 3.647983 3.706473 4.408333 13 H 3.874128 4.801891 3.650567 3.180984 4.428767 14 C 2.823143 3.522710 2.342699 2.382279 2.758520 15 H 3.368671 4.120387 2.457941 2.209902 2.638275 16 H 2.737953 3.109684 2.458685 2.918727 2.611425 11 12 13 14 15 11 C 0.000000 12 H 1.082794 0.000000 13 H 1.082148 1.814179 0.000000 14 C 1.337270 2.127172 2.129351 0.000000 15 H 2.129353 3.097719 2.514900 1.082142 0.000000 16 H 2.127167 2.506908 3.097720 1.082788 1.814177 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2519133 3.5693805 2.3115412 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6149029668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000435 0.000001 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971581451182E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.13D-04 Max=2.94D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.90D-06 Max=6.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.28D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.17D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001202141 0.001555786 0.000203744 2 1 0.000023530 -0.000192500 -0.000282344 3 6 -0.015778720 0.006571558 0.006760399 4 1 -0.001861889 0.000628541 0.000909871 5 1 -0.000076842 0.000367760 -0.000242297 6 6 -0.001209132 -0.001545597 0.000202590 7 1 0.000025145 0.000192155 -0.000282088 8 6 -0.015804832 -0.006446709 0.006748612 9 1 -0.000078964 -0.000366923 -0.000242618 10 1 -0.001865942 -0.000614261 0.000909555 11 6 0.017905755 -0.001056083 -0.006986668 12 1 0.000482749 0.000058386 -0.000094635 13 1 0.000525183 0.000067248 -0.000263382 14 6 0.017907519 0.000914892 -0.006982702 15 1 0.000524684 -0.000071414 -0.000263044 16 1 0.000483896 -0.000062839 -0.000094991 ------------------------------------------------------------------- Cartesian Forces: Max 0.017907519 RMS 0.005466895 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 = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117668 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 = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.56696 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232341 0.732993 -0.274671 2 1 0 -1.799369 1.212335 -1.074468 3 6 0 -0.464070 1.455812 0.557356 4 1 0 -0.335066 2.523737 0.461175 5 1 0 0.004639 1.044820 1.444397 6 6 0 -1.237912 -0.724005 -0.274717 7 1 0 -1.808655 -1.198943 -1.074502 8 6 0 -0.475138 -1.452736 0.557203 9 1 0 -0.003156 -1.045405 1.444192 10 1 0 -0.354246 -2.521594 0.460898 11 6 0 1.609308 0.661932 -0.298213 12 1 0 1.315702 1.250027 -1.158468 13 1 0 2.008858 1.250936 0.516695 14 6 0 1.604154 -0.673282 -0.298599 15 1 0 1.999130 -1.265830 0.515965 16 1 0 1.305895 -1.258592 -1.159147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091313 0.000000 3 C 1.343494 2.122535 0.000000 4 H 2.133854 2.494425 1.079980 0.000000 5 H 2.140690 3.102771 1.084180 1.808126 0.000000 6 C 1.457009 2.168928 2.458207 3.450289 2.761889 7 H 2.168927 2.411295 3.393905 4.288136 3.829800 8 C 2.458207 3.393897 2.908569 3.980098 2.693527 9 H 2.761899 3.829807 2.693512 3.716889 2.090240 10 H 3.450283 4.288118 3.980091 5.045368 3.716905 11 C 2.842635 3.539010 2.379315 2.797066 2.399636 12 H 2.746079 3.116432 2.480723 2.640192 2.921627 13 H 3.376373 4.127454 2.481733 2.667786 2.218109 14 C 3.166052 3.967555 3.089215 3.815595 2.923758 15 H 3.881083 4.806181 3.671022 4.451100 3.190468 16 H 3.345348 3.969296 3.667035 4.429922 3.711795 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 C 1.343489 2.122532 0.000000 9 H 2.140694 3.102776 1.084174 0.000000 10 H 2.133852 2.494427 1.079976 1.808111 0.000000 11 C 3.166707 3.968368 3.090060 2.924212 3.816626 12 H 3.346456 3.970656 3.668183 3.712444 4.431276 13 H 3.881783 4.806997 3.671746 3.190867 4.451894 14 C 2.842619 3.539154 2.379790 2.399842 2.797932 15 H 3.375973 4.127140 2.481660 2.217959 2.668025 16 H 2.745716 3.116270 2.481054 2.921719 2.641172 11 12 13 14 15 11 C 0.000000 12 H 1.082635 0.000000 13 H 1.081962 1.812909 0.000000 14 C 1.335224 2.126429 2.128640 0.000000 15 H 2.128641 3.098441 2.516785 1.081958 0.000000 16 H 2.126424 2.508639 3.098442 1.082631 1.812906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2244608 3.5137660 2.2844402 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2884873174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000443 0.000001 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942799706567E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.92D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.21D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.00D-07 Max=1.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001279639 0.001154649 0.000184455 2 1 -0.000020033 -0.000172703 -0.000224963 3 6 -0.014519115 0.005895076 0.006203004 4 1 -0.001888379 0.000582351 0.000882675 5 1 -0.000195669 0.000414086 -0.000133030 6 6 -0.001283701 -0.001144188 0.000183108 7 1 -0.000018608 0.000172693 -0.000224734 8 6 -0.014543366 -0.005780922 0.006192889 9 1 -0.000198008 -0.000412357 -0.000133448 10 1 -0.001892013 -0.000567855 0.000882360 11 6 0.016666196 -0.000735133 -0.006453844 12 1 0.000597059 0.000045522 -0.000150786 13 1 0.000655609 0.000054905 -0.000303119 14 6 0.016666705 0.000604581 -0.006450695 15 1 0.000655089 -0.000060027 -0.000302823 16 1 0.000597870 -0.000050679 -0.000151050 ------------------------------------------------------------------- Cartesian Forces: Max 0.016666705 RMS 0.005051432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251586 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 1.82821 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233791 0.734162 -0.274445 2 1 0 -1.799882 1.210183 -1.077255 3 6 0 -0.479770 1.462059 0.563995 4 1 0 -0.360113 2.531354 0.472613 5 1 0 0.001761 1.050322 1.443422 6 6 0 -1.239366 -0.725163 -0.274493 7 1 0 -1.809150 -1.196788 -1.077286 8 6 0 -0.490864 -1.458860 0.563832 9 1 0 -0.006065 -1.050882 1.443211 10 1 0 -0.379340 -2.529020 0.472331 11 6 0 1.627390 0.661096 -0.305179 12 1 0 1.323994 1.250714 -1.160805 13 1 0 2.018110 1.251709 0.512613 14 6 0 1.622237 -0.672587 -0.305562 15 1 0 2.008375 -1.266675 0.511886 16 1 0 1.314195 -1.259349 -1.161487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091585 0.000000 3 C 1.342149 2.121283 0.000000 4 H 2.133379 2.494097 1.079842 0.000000 5 H 2.139536 3.102465 1.083878 1.807451 0.000000 6 C 1.459336 2.168909 2.462516 3.454873 2.764774 7 H 2.168909 2.406989 3.395663 4.289632 3.831824 8 C 2.462518 3.395656 2.920940 3.993397 2.704136 9 H 2.764785 3.831833 2.704125 3.728247 2.101219 10 H 3.454869 4.289615 3.993395 5.060410 3.728263 11 C 2.862279 3.555811 2.416015 2.837779 2.419043 12 H 2.755853 3.125256 2.504629 2.672883 2.927534 13 H 3.385583 4.135997 2.507247 2.700931 2.229938 14 C 3.183836 3.981361 3.119500 3.847142 2.941650 15 H 3.890155 4.812797 3.693179 4.476192 3.203550 16 H 3.354574 3.975319 3.688043 4.454550 3.720566 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342145 2.121280 0.000000 9 H 2.139539 3.102468 1.083874 0.000000 10 H 2.133376 2.494096 1.079839 1.807438 0.000000 11 C 3.184484 3.982172 3.120319 2.942092 3.848158 12 H 3.355660 3.976662 3.689156 3.721196 4.455880 13 H 3.890849 4.813610 3.693881 3.203939 4.476974 14 C 2.862255 3.555948 2.416458 2.419232 2.838621 15 H 3.385181 4.135681 2.507156 2.229776 2.701159 16 H 2.755501 3.125106 2.504949 2.927626 2.673853 11 12 13 14 15 11 C 0.000000 12 H 1.082495 0.000000 13 H 1.081791 1.811664 0.000000 14 C 1.333693 2.125906 2.128155 0.000000 15 H 2.128155 3.098955 2.518403 1.081788 0.000000 16 H 2.125903 2.510082 3.098955 1.082492 1.811662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1980077 3.4581249 2.2573760 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9553821578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000444 0.000002 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) = 0.916148471322E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.75D-04 Max=2.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.70D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.22D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.84D-07 Max=1.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.70D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001317701 0.000848698 0.000193728 2 1 -0.000049290 -0.000153755 -0.000177742 3 6 -0.013203851 0.005180844 0.005594489 4 1 -0.001844888 0.000518888 0.000827300 5 1 -0.000274301 0.000432258 -0.000050366 6 6 -0.001319819 -0.000838185 0.000192300 7 1 -0.000048025 0.000153988 -0.000177564 8 6 -0.013225738 -0.005077597 0.005585980 9 1 -0.000276745 -0.000429948 -0.000050824 10 1 -0.001847991 -0.000504734 0.000826990 11 6 0.015312890 -0.000516992 -0.005877179 12 1 0.000659064 0.000034585 -0.000185304 13 1 0.000732098 0.000043858 -0.000320883 14 6 0.015313014 0.000397695 -0.005874781 15 1 0.000731625 -0.000049529 -0.000320639 16 1 0.000659658 -0.000040073 -0.000185505 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313014 RMS 0.004608398 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 = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726574 at pt 71 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 2.08946 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235422 0.735092 -0.274189 2 1 0 -1.800782 1.208091 -1.079672 3 6 0 -0.495293 1.468010 0.570513 4 1 0 -0.386441 2.538782 0.484171 5 1 0 -0.002360 1.056469 1.443319 6 6 0 -1.240999 -0.726080 -0.274239 7 1 0 -1.810032 -1.194692 -1.079701 8 6 0 -0.506413 -1.464689 0.570341 9 1 0 -0.010221 -1.056995 1.443101 10 1 0 -0.405712 -2.536247 0.483886 11 6 0 1.645462 0.660440 -0.312074 12 1 0 1.333690 1.251276 -1.163685 13 1 0 2.029012 1.252359 0.507959 14 6 0 1.640310 -0.672071 -0.312455 15 1 0 2.019270 -1.267409 0.507235 16 1 0 1.323898 -1.259990 -1.164370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091862 0.000000 3 C 1.341075 2.120135 0.000000 4 H 2.132879 2.493332 1.079748 0.000000 5 H 2.138588 3.102063 1.083577 1.806857 0.000000 6 C 1.461183 2.168662 2.466519 3.459013 2.767979 7 H 2.168662 2.402801 3.397312 4.290820 3.834193 8 C 2.466521 3.397306 2.932721 4.006195 2.715216 9 H 2.767992 3.834202 2.715208 3.740414 2.113478 10 H 3.459011 4.290804 4.006196 5.075065 3.740429 11 C 2.882100 3.572915 2.452338 2.879376 2.439992 12 H 2.767306 3.135895 2.529742 2.707758 2.935890 13 H 3.396446 4.146064 2.534271 2.736761 2.244937 14 C 3.201782 3.995591 3.149664 3.879679 2.961243 15 H 3.900469 4.820703 3.716120 4.502784 3.219262 16 H 3.364951 3.982741 3.709618 4.480359 3.731619 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341072 2.120132 0.000000 9 H 2.138592 3.102066 1.083574 0.000000 10 H 2.132876 2.493329 1.079746 1.806847 0.000000 11 C 3.202424 3.996399 3.150459 2.961673 3.880679 12 H 3.366017 3.984069 3.710700 3.732230 4.481667 13 H 3.901156 4.821512 3.716803 3.219639 4.503554 14 C 2.882069 3.573047 2.452752 2.440163 2.880194 15 H 3.396041 4.145746 2.534162 2.244761 2.736976 16 H 2.766964 3.135754 2.530051 2.935981 2.708713 11 12 13 14 15 11 C 0.000000 12 H 1.082373 0.000000 13 H 1.081635 1.810488 0.000000 14 C 1.332521 2.125529 2.127816 0.000000 15 H 2.127816 3.099318 2.519787 1.081633 0.000000 16 H 2.125526 2.511286 3.099318 1.082370 1.810486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1727572 3.4026656 2.2304485 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6188178601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000439 0.000002 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891759824807E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=3.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.30D-06 Max=4.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 25 RMS=2.42D-08 Max=2.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.67D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001336611 0.000620200 0.000216239 2 1 -0.000067020 -0.000135925 -0.000140609 3 6 -0.011901071 0.004481331 0.004984359 4 1 -0.001748781 0.000447257 0.000754603 5 1 -0.000322577 0.000427896 0.000009723 6 6 -0.001337490 -0.000609732 0.000214811 7 1 -0.000065891 0.000136315 -0.000140483 8 6 -0.011920401 -0.004388713 0.004977291 9 1 -0.000325016 -0.000425235 0.000009273 10 1 -0.001751317 -0.000433848 0.000754297 11 6 0.013940318 -0.000367724 -0.005295751 12 1 0.000680880 0.000025600 -0.000202619 13 1 0.000766775 0.000034155 -0.000322271 14 6 0.013940473 0.000259619 -0.005294001 15 1 0.000766387 -0.000040058 -0.000322087 16 1 0.000681343 -0.000031139 -0.000202775 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940473 RMS 0.004165254 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 = 0.000000196 at pt 34 Maximum DWI gradient std dev = 0.002442096 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.35073 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237251 0.735834 -0.273883 2 1 0 -1.801985 1.206056 -1.081804 3 6 0 -0.510665 1.473648 0.576904 4 1 0 -0.413620 2.545896 0.495676 5 1 0 -0.007553 1.063070 1.443969 6 6 0 -1.242828 -0.726807 -0.273935 7 1 0 -1.811218 -1.192649 -1.081831 8 6 0 -0.521809 -1.470208 0.576722 9 1 0 -0.015453 -1.063553 1.443744 10 1 0 -0.432932 -2.543153 0.495385 11 6 0 1.663552 0.659913 -0.318900 12 1 0 1.344524 1.251734 -1.166999 13 1 0 2.041337 1.252898 0.502854 14 6 0 1.658402 -0.671685 -0.319279 15 1 0 2.031590 -1.268043 0.502133 16 1 0 1.334738 -1.260535 -1.167685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092139 0.000000 3 C 1.340200 2.119062 0.000000 4 H 2.132349 2.492222 1.079690 0.000000 5 H 2.137815 3.101605 1.083281 1.806356 0.000000 6 C 1.462651 2.168240 2.470221 3.462726 2.771418 7 H 2.168240 2.398722 3.398820 4.291681 3.836813 8 C 2.470224 3.398815 2.943877 4.018378 2.726550 9 H 2.771430 3.836823 2.726543 3.753064 2.126638 10 H 3.462724 4.291666 4.018381 5.089086 3.753079 11 C 2.902145 3.590298 2.488343 2.921491 2.462283 12 H 2.780174 3.147993 2.555810 2.744159 2.946329 13 H 3.408785 4.157458 2.562602 2.774654 2.262671 14 C 3.219934 4.010191 3.179693 3.912831 2.982251 15 H 3.911910 4.829732 3.739722 4.530477 3.237166 16 H 3.376314 3.991300 3.731603 4.506933 3.744546 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119059 0.000000 9 H 2.137818 3.101607 1.083278 0.000000 10 H 2.132346 2.492217 1.079689 1.806347 0.000000 11 C 3.220568 4.010995 3.180465 2.982668 3.913814 12 H 3.377362 3.992614 3.732657 3.745139 4.508219 13 H 3.912592 4.830539 3.740385 3.237530 4.531233 14 C 2.902108 3.590425 2.488730 2.462437 2.922285 15 H 3.408377 4.157139 2.562476 2.262483 2.774855 16 H 2.779839 3.147860 2.556108 2.946418 2.745099 11 12 13 14 15 11 C 0.000000 12 H 1.082267 0.000000 13 H 1.081496 1.809408 0.000000 14 C 1.331607 2.125250 2.127572 0.000000 15 H 2.127571 3.099570 2.520960 1.081494 0.000000 16 H 2.125247 2.512288 3.099570 1.082265 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1488262 3.3474929 2.2037064 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2809227957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000425 0.000002 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869655619847E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.13D-09 Max=3.08D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001347800 0.000452001 0.000242584 2 1 -0.000076050 -0.000119176 -0.000112189 3 6 -0.010646850 0.003822358 0.004398612 4 1 -0.001615917 0.000374227 0.000672926 5 1 -0.000349531 0.000406648 0.000052322 6 6 -0.001347920 -0.000441574 0.000241207 7 1 -0.000075053 0.000119660 -0.000112117 8 6 -0.010663548 -0.003739867 0.004392829 9 1 -0.000351889 -0.000403813 0.000051882 10 1 -0.001617898 -0.000361828 0.000672644 11 6 0.012601128 -0.000264189 -0.004731453 12 1 0.000673982 0.000018416 -0.000207068 13 1 0.000770895 0.000025803 -0.000312432 14 6 0.012601482 0.000166864 -0.004730253 15 1 0.000770605 -0.000031715 -0.000312295 16 1 0.000674364 -0.000023813 -0.000207199 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601482 RMS 0.003737017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 14 Maximum DWI gradient std dev = 0.002326694 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.61200 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239308 0.736427 -0.273512 2 1 0 -1.803426 1.204078 -1.083724 3 6 0 -0.525907 1.478959 0.583165 4 1 0 -0.441243 2.552598 0.506980 5 1 0 -0.013721 1.069947 1.445285 6 6 0 -1.244885 -0.727384 -0.273565 7 1 0 -1.812642 -1.190662 -1.083750 8 6 0 -0.537074 -1.475401 0.582975 9 1 0 -0.021660 -1.070380 1.445053 10 1 0 -0.460591 -2.549644 0.506685 11 6 0 1.681695 0.659481 -0.325661 12 1 0 1.356288 1.252104 -1.170655 13 1 0 2.054919 1.253335 0.497388 14 6 0 1.676546 -0.671393 -0.326038 15 1 0 2.045168 -1.268584 0.496669 16 1 0 1.346509 -1.260999 -1.171344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092415 0.000000 3 C 1.339474 2.118049 0.000000 4 H 2.131796 2.490861 1.079663 0.000000 5 H 2.137186 3.101116 1.082994 1.805947 0.000000 6 C 1.463821 2.167688 2.473634 3.466031 2.774998 7 H 2.167687 2.394757 3.400172 4.292220 3.839595 8 C 2.473638 3.400167 2.954381 4.029855 2.737932 9 H 2.775010 3.839604 2.737928 3.765900 2.140342 10 H 3.466031 4.292206 4.029859 5.102279 3.765914 11 C 2.922482 3.607951 2.524087 2.963790 2.485793 12 H 2.794263 3.161275 2.582635 2.781522 2.958589 13 H 3.422486 4.170032 2.592089 2.814072 2.282852 14 C 3.238351 4.025131 3.209589 3.946272 3.004472 15 H 3.924414 4.839769 3.763894 4.558923 3.256935 16 H 3.388548 4.000796 3.753880 4.533911 3.759027 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118047 0.000000 9 H 2.137189 3.101117 1.082992 0.000000 10 H 2.131793 2.490855 1.079662 1.805940 0.000000 11 C 3.238978 4.025931 3.210339 3.004874 3.947236 12 H 3.389579 4.002097 3.754906 3.759601 4.535175 13 H 3.925089 4.840573 3.764539 3.257285 4.559663 14 C 2.922439 3.608075 2.524450 2.485932 2.964559 15 H 3.422076 4.169711 2.591948 2.282651 2.814257 16 H 2.793935 3.161148 2.582923 2.958675 2.782444 11 12 13 14 15 11 C 0.000000 12 H 1.082177 0.000000 13 H 1.081373 1.808439 0.000000 14 C 1.330883 2.125037 2.127386 0.000000 15 H 2.127386 3.099740 2.521938 1.081372 0.000000 16 H 2.125035 2.513122 3.099740 1.082175 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1262870 3.2926467 2.1771691 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9430795975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000403 0.000001 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849787859111E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.70D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.23D-08 Max=1.60D-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 -0.001356646 0.000329430 0.000267192 2 1 -0.000078941 -0.000103381 -0.000090821 3 6 -0.009459790 0.003214956 0.003850187 4 1 -0.001459918 0.000304478 0.000588358 5 1 -0.000362017 0.000373481 0.000081972 6 6 -0.001356316 -0.000319057 0.000265919 7 1 -0.000078057 0.000103904 -0.000090787 8 6 -0.009473938 -0.003141900 0.003845451 9 1 -0.000364201 -0.000370566 0.000081596 10 1 -0.001461397 -0.000293297 0.000588087 11 6 0.011324064 -0.000191326 -0.004196170 12 1 0.000647668 0.000012828 -0.000202365 13 1 0.000753519 0.000018802 -0.000295410 14 6 0.011324642 0.000104166 -0.004195406 15 1 0.000753327 -0.000024563 -0.000295323 16 1 0.000648001 -0.000017956 -0.000202480 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324642 RMS 0.003331690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320720 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.87328 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241635 0.736902 -0.273065 2 1 0 -1.805054 1.202166 -1.085498 3 6 0 -0.541031 1.483927 0.589298 4 1 0 -0.468929 2.558811 0.517964 5 1 0 -0.020820 1.076930 1.447214 6 6 0 -1.247211 -0.727842 -0.273120 7 1 0 -1.814253 -1.188739 -1.085523 8 6 0 -0.552220 -1.480252 0.589101 9 1 0 -0.028801 -1.077306 1.446975 10 1 0 -0.488308 -2.555646 0.517664 11 6 0 1.699927 0.659120 -0.332359 12 1 0 1.368828 1.252401 -1.174576 13 1 0 2.069638 1.253678 0.491626 14 6 0 1.694779 -0.671172 -0.332735 15 1 0 2.059884 -1.269039 0.490909 16 1 0 1.359055 -1.261395 -1.175268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092685 0.000000 3 C 1.338866 2.117093 0.000000 4 H 2.131233 2.489338 1.079659 0.000000 5 H 2.136672 3.100613 1.082721 1.805624 0.000000 6 C 1.464754 2.167043 2.476767 3.468951 2.778630 7 H 2.167042 2.390923 3.401362 4.292459 3.842449 8 C 2.476771 3.401359 2.964200 4.040548 2.749167 9 H 2.778642 3.842458 2.749164 3.778640 2.154250 10 H 3.468952 4.292447 4.040552 5.114494 3.778653 11 C 2.943187 3.625880 2.559618 3.005962 2.510461 12 H 2.809445 3.175529 2.610061 2.819353 2.972490 13 H 3.437490 4.183684 2.622622 2.854539 2.305299 14 C 3.257109 4.040406 3.239358 3.979713 3.027764 15 H 3.937954 4.850738 3.788570 4.587817 3.278326 16 H 3.401580 4.011082 3.776349 4.560980 3.774815 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117091 0.000000 9 H 2.136674 3.100614 1.082719 0.000000 10 H 2.131230 2.489332 1.079658 1.805618 0.000000 11 C 3.257728 4.041200 3.240087 3.028151 3.980657 12 H 3.402594 4.012369 3.777351 3.775372 4.562221 13 H 3.938623 4.851537 3.789197 3.278661 4.588542 14 C 2.943140 3.626000 2.559960 2.510585 3.006708 15 H 3.437080 4.183363 2.622469 2.305087 2.854708 16 H 2.809123 3.175408 2.610338 2.972573 2.820257 11 12 13 14 15 11 C 0.000000 12 H 1.082099 0.000000 13 H 1.081266 1.807586 0.000000 14 C 1.330302 2.124871 2.127237 0.000000 15 H 2.127237 3.099849 2.522736 1.081266 0.000000 16 H 2.124869 2.513816 3.099848 1.082098 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): 4.1051950 3.2381289 2.1508404 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6061977653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000373 0.000001 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832063382013E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.81D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.59D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.62D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001364755 0.000240719 0.000286761 2 1 -0.000077713 -0.000088439 -0.000074822 3 6 -0.008349228 0.002662590 0.003344895 4 1 -0.001292088 0.000241057 0.000505226 5 1 -0.000364552 0.000332490 0.000102147 6 6 -0.001364182 -0.000230358 0.000285601 7 1 -0.000076940 0.000088967 -0.000074821 8 6 -0.008360904 -0.002598299 0.003341059 9 1 -0.000366515 -0.000329577 0.000101825 10 1 -0.001293128 -0.000231175 0.000504975 11 6 0.010124116 -0.000139383 -0.003696013 12 1 0.000608944 0.000008592 -0.000191431 13 1 0.000721461 0.000013112 -0.000274161 14 6 0.010124885 0.000061688 -0.003695591 15 1 0.000721356 -0.000018615 -0.000274113 16 1 0.000609245 -0.000013372 -0.000191536 ------------------------------------------------------------------- Cartesian Forces: Max 0.010124885 RMS 0.002953364 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372682 at pt 71 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 = 3.13455 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244281 0.737284 -0.272534 2 1 0 -1.806832 1.200335 -1.087181 3 6 0 -0.556041 1.488529 0.595303 4 1 0 -0.496319 2.564477 0.528527 5 1 0 -0.028844 1.083850 1.449721 6 6 0 -1.249856 -0.728204 -0.272591 7 1 0 -1.816015 -1.186896 -1.087206 8 6 0 -0.567250 -1.484738 0.595099 9 1 0 -0.036866 -1.084162 1.449476 10 1 0 -0.515724 -2.561103 0.528221 11 6 0 1.718283 0.658814 -0.338996 12 1 0 1.382024 1.252639 -1.178697 13 1 0 2.085410 1.253934 0.485619 14 6 0 1.713138 -0.671007 -0.339371 15 1 0 2.075654 -1.269416 0.484903 16 1 0 1.372256 -1.261737 -1.179391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092945 0.000000 3 C 1.338352 2.116196 0.000000 4 H 2.130676 2.487737 1.079671 0.000000 5 H 2.136248 3.100109 1.082465 1.805378 0.000000 6 C 1.465498 2.166342 2.479622 3.471506 2.782224 7 H 2.166342 2.387249 3.402392 4.292434 3.845291 8 C 2.479625 3.402389 2.973289 4.050384 2.760055 9 H 2.782235 3.845300 2.760053 3.791017 2.168027 10 H 3.471507 4.292424 4.050389 5.125617 3.791029 11 C 2.964348 3.644099 2.594974 3.047723 2.536261 12 H 2.825632 3.190597 2.637956 2.857220 2.987912 13 H 3.453775 4.198347 2.654115 2.895633 2.329912 14 C 3.276290 4.056023 3.269003 4.012892 3.052028 15 H 3.952534 4.862593 3.813694 4.616891 3.301159 16 H 3.415368 4.022052 3.798925 4.587861 3.791713 6 7 8 9 10 6 C 0.000000 7 H 1.092946 0.000000 8 C 1.338351 2.116194 0.000000 9 H 2.136251 3.100110 1.082464 0.000000 10 H 2.130674 2.487731 1.079671 1.805373 0.000000 11 C 3.276900 4.056813 3.269711 3.052399 4.013816 12 H 3.416366 4.023326 3.799902 3.792252 4.589079 13 H 3.953195 4.863388 3.814304 3.301479 4.617599 14 C 2.964298 3.644217 2.595297 2.536372 3.048443 15 H 3.453364 4.198026 2.653950 2.329691 2.895786 16 H 2.825317 3.190482 2.638225 2.987992 2.858104 11 12 13 14 15 11 C 0.000000 12 H 1.082034 0.000000 13 H 1.081175 1.806848 0.000000 14 C 1.329831 2.124740 2.127109 0.000000 15 H 2.127109 3.099911 2.523369 1.081175 0.000000 16 H 2.124738 2.514395 3.099910 1.082033 1.806848 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0856042 3.1839241 2.1247194 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2709197644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000335 0.000001 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816359649558E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.31D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.12D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.42D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001371294 0.000176653 0.000299303 2 1 -0.000074031 -0.000074306 -0.000062707 3 6 -0.007319521 0.002165519 0.002884941 4 1 -0.001121600 0.000185690 0.000426613 5 1 -0.000359863 0.000287043 0.000115155 6 6 -0.001370601 -0.000166290 0.000298265 7 1 -0.000073363 0.000074817 -0.000062728 8 6 -0.007328861 -0.002109292 0.002881851 9 1 -0.000361567 -0.000284185 0.000114888 10 1 -0.001122277 -0.000177126 0.000426385 11 6 0.009008295 -0.000101984 -0.003233782 12 1 0.000562908 0.000005454 -0.000176499 13 1 0.000679712 0.000008641 -0.000250742 14 6 0.009009199 0.000033025 -0.003233619 15 1 0.000679679 -0.000013816 -0.000250726 16 1 0.000563184 -0.000009843 -0.000176598 ------------------------------------------------------------------- Cartesian Forces: Max 0.009009199 RMS 0.002603939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441271 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.39582 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247300 0.737592 -0.271916 2 1 0 -1.808739 1.198607 -1.088814 3 6 0 -0.570931 1.492737 0.601179 4 1 0 -0.523081 2.569554 0.538588 5 1 0 -0.037802 1.090540 1.452784 6 6 0 -1.252873 -0.728489 -0.271976 7 1 0 -1.817907 -1.185154 -1.088840 8 6 0 -0.582159 -1.488832 0.600969 9 1 0 -0.045863 -1.090781 1.452533 10 1 0 -0.542507 -2.565975 0.538277 11 6 0 1.736799 0.658550 -0.345570 12 1 0 1.395781 1.252829 -1.182957 13 1 0 2.102170 1.254113 0.479404 14 6 0 1.731656 -0.670884 -0.345945 15 1 0 2.092414 -1.269722 0.478688 16 1 0 1.386021 -1.262033 -1.183653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093193 0.000000 3 C 1.337914 2.115363 0.000000 4 H 2.130140 2.486132 1.079695 0.000000 5 H 2.135896 3.099616 1.082229 1.805196 0.000000 6 C 1.466091 2.165620 2.482194 3.473715 2.785689 7 H 2.165619 2.383778 3.403264 4.292193 3.848040 8 C 2.482197 3.403262 2.981589 4.059295 2.770392 9 H 2.785700 3.848048 2.770391 3.802773 2.181336 10 H 3.473716 4.292184 4.059299 5.135566 3.802783 11 C 2.986054 3.662637 2.630175 3.088807 2.563182 12 H 2.842770 3.206362 2.666206 2.894739 3.004768 13 H 3.471344 4.213977 2.686492 2.936976 2.356630 14 C 3.295977 4.072008 3.298516 4.045575 3.077179 15 H 3.968175 4.875316 3.839218 4.645906 3.325286 16 H 3.429889 4.033637 3.821523 4.614308 3.809551 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337914 2.115361 0.000000 9 H 2.135898 3.099617 1.082228 0.000000 10 H 2.130138 2.486126 1.079695 1.805192 0.000000 11 C 3.296579 4.072791 3.299204 3.077534 4.046478 12 H 3.430871 4.034899 3.822478 3.810072 4.615503 13 H 3.968828 4.876107 3.839810 3.325591 4.646596 14 C 2.986002 3.662754 2.630480 2.563281 3.089504 15 H 3.470934 4.213657 2.686318 2.356401 2.937113 16 H 2.842461 3.206252 2.666467 3.004845 2.895605 11 12 13 14 15 11 C 0.000000 12 H 1.081978 0.000000 13 H 1.081098 1.806220 0.000000 14 C 1.329445 2.124635 2.126993 0.000000 15 H 2.126993 3.099939 2.523855 1.081098 0.000000 16 H 2.124634 2.514881 3.099939 1.081977 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): 4.0675756 3.1300144 2.0988059 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9377656217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000290 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) = 0.802535281198E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001373928 0.000130322 0.000303772 2 1 -0.000069245 -0.000061024 -0.000053205 3 6 -0.006372514 0.001723025 0.002470503 4 1 -0.000955777 0.000139056 0.000354708 5 1 -0.000349447 0.000239926 0.000122406 6 6 -0.001373182 -0.000119966 0.000302855 7 1 -0.000068676 0.000061508 -0.000053244 8 6 -0.006379688 -0.001674169 0.002468030 9 1 -0.000350869 -0.000237164 0.000122191 10 1 -0.000956166 -0.000131774 0.000354505 11 6 0.007978965 -0.000074873 -0.002810373 12 1 0.000513217 0.000003174 -0.000159257 13 1 0.000631937 0.000005250 -0.000226568 14 6 0.007979943 0.000013919 -0.002810398 15 1 0.000631959 -0.000010055 -0.000226575 16 1 0.000513471 -0.000007156 -0.000159350 ------------------------------------------------------------------- Cartesian Forces: Max 0.007979943 RMS 0.002284080 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 = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496829 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.65709 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250751 0.737840 -0.271211 2 1 0 -1.810776 1.197007 -1.090427 3 6 0 -0.585688 1.496515 0.606922 4 1 0 -0.548916 2.574010 0.548092 5 1 0 -0.047697 1.096833 1.456380 6 6 0 -1.256322 -0.728712 -0.271273 7 1 0 -1.819928 -1.183539 -1.090454 8 6 0 -0.596931 -1.492497 0.606707 9 1 0 -0.055795 -1.096995 1.456123 10 1 0 -0.568357 -2.570235 0.547775 11 6 0 1.755501 0.658320 -0.352077 12 1 0 1.410024 1.252979 -1.187302 13 1 0 2.119868 1.254224 0.473013 14 6 0 1.750362 -0.670797 -0.352452 15 1 0 2.110114 -1.269968 0.472296 16 1 0 1.400270 -1.262293 -1.188001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093424 0.000000 3 C 1.337541 2.114602 0.000000 4 H 2.129636 2.484587 1.079726 0.000000 5 H 2.135599 3.099146 1.082016 1.805065 0.000000 6 C 1.466563 2.164907 2.484474 3.475594 2.788937 7 H 2.164907 2.380563 3.403987 4.291792 3.850618 8 C 2.484477 3.403985 2.989033 4.067213 2.779969 9 H 2.788947 3.850625 2.779968 3.813656 2.193843 10 H 3.475595 4.291785 4.067217 5.144282 3.813664 11 C 3.008391 3.681532 2.665224 3.128980 2.591203 12 H 2.860823 3.222742 2.694701 2.931580 3.022976 13 H 3.490214 4.230553 2.719682 2.978235 2.385397 14 C 3.316253 4.088398 3.327878 4.077553 3.103128 15 H 3.984910 4.888910 3.865087 4.674650 3.350569 16 H 3.445134 4.045799 3.844061 4.640104 3.828163 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114600 0.000000 9 H 2.135601 3.099146 1.082015 0.000000 10 H 2.129634 2.484582 1.079726 1.805062 0.000000 11 C 3.316846 4.089174 3.328546 3.103468 4.078434 12 H 3.446100 4.047047 3.844993 3.828668 4.641276 13 H 3.985555 4.889694 3.865662 3.350858 4.675321 14 C 3.008337 3.681647 2.665513 2.591292 3.129654 15 H 3.489805 4.230235 2.719499 2.385162 2.978355 16 H 2.860521 3.222638 2.694955 3.023051 2.932426 11 12 13 14 15 11 C 0.000000 12 H 1.081931 0.000000 13 H 1.081035 1.805692 0.000000 14 C 1.329127 2.124551 2.126883 0.000000 15 H 2.126884 3.099943 2.524210 1.081035 0.000000 16 H 2.124550 2.515291 3.099943 1.081930 1.805692 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0511776 3.0763918 2.0731051 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6072309213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000237 0.000001 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790437516983E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 -0.001369599 0.000096635 0.000299906 2 1 -0.000064424 -0.000048716 -0.000045286 3 6 -0.005508746 0.001334427 0.002100604 4 1 -0.000800289 0.000101056 0.000290973 5 1 -0.000334119 0.000193492 0.000124709 6 6 -0.001368839 -0.000086325 0.000299103 7 1 -0.000063946 0.000049168 -0.000045334 8 6 -0.005513961 -0.001292259 0.002098637 9 1 -0.000335251 -0.000190863 0.000124539 10 1 -0.000800461 -0.000094972 0.000290793 11 6 0.007035801 -0.000055133 -0.002425603 12 1 0.000462482 0.000001542 -0.000140969 13 1 0.000580886 0.000002769 -0.000202616 14 6 0.007036803 0.000001474 -0.002425758 15 1 0.000580947 -0.000007180 -0.000202641 16 1 0.000462716 -0.000005116 -0.000141057 ------------------------------------------------------------------- Cartesian Forces: Max 0.007036803 RMS 0.001993708 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002521413 at pt 71 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 = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.91836 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254689 0.738042 -0.270423 2 1 0 -1.812965 1.195565 -1.092028 3 6 0 -0.600287 1.499829 0.612527 4 1 0 -0.573571 2.577829 0.557012 5 1 0 -0.058510 1.102563 1.460469 6 6 0 -1.260257 -0.728884 -0.270487 7 1 0 -1.822102 -1.182082 -1.092057 8 6 0 -0.611542 -1.495699 0.612307 9 1 0 -0.066642 -1.102640 1.460207 10 1 0 -0.593022 -2.573866 0.556689 11 6 0 1.774412 0.658117 -0.358507 12 1 0 1.424684 1.253097 -1.191679 13 1 0 2.138459 1.254275 0.466474 14 6 0 1.769276 -0.670738 -0.358883 15 1 0 2.128708 -1.270160 0.465756 16 1 0 1.414938 -1.262524 -1.192381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093633 0.000000 3 C 1.337222 2.113923 0.000000 4 H 2.129175 2.483160 1.079760 0.000000 5 H 2.135346 3.098709 1.081826 1.804974 0.000000 6 C 1.466937 2.164236 2.486450 3.477160 2.791881 7 H 2.164236 2.377665 3.404568 4.291293 3.852953 8 C 2.486453 3.404567 2.995548 4.074080 2.788581 9 H 2.791889 3.852959 2.788580 3.823427 2.205218 10 H 3.477161 4.291286 4.074083 5.151732 3.823434 11 C 3.031435 3.700835 2.700108 3.168043 2.620269 12 H 2.879762 3.239692 2.723333 2.967466 3.042435 13 H 3.510408 4.248073 2.753608 3.019122 2.416136 14 C 3.337192 4.105245 3.357056 4.108647 3.129766 15 H 4.002775 4.903394 3.891245 4.702941 3.376860 16 H 3.461094 4.058525 3.866447 4.665067 3.847375 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113922 0.000000 9 H 2.135348 3.098709 1.081825 0.000000 10 H 2.129174 2.483155 1.079760 1.804972 0.000000 11 C 3.337774 4.106013 3.357704 3.130090 4.109506 12 H 3.462044 4.059759 3.867358 3.847862 4.666216 13 H 4.003411 4.904172 3.891803 3.377132 4.703593 14 C 3.031380 3.700948 2.700382 2.620347 3.168694 15 H 3.510003 4.247757 2.753419 2.415896 3.019227 16 H 2.879466 3.239593 2.723580 3.042509 2.968293 11 12 13 14 15 11 C 0.000000 12 H 1.081891 0.000000 13 H 1.080985 1.805255 0.000000 14 C 1.328864 2.124484 2.126778 0.000000 15 H 2.126778 3.099930 2.524454 1.080985 0.000000 16 H 2.124483 2.515640 3.099929 1.081890 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): 4.0364823 3.0230667 2.0476289 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2798415676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.779907963694E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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=8.68D-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 -0.001355213 0.000071928 0.000288243 2 1 -0.000060346 -0.000037558 -0.000038175 3 6 -0.004727982 0.000999316 0.001773473 4 1 -0.000659261 0.000071022 0.000236174 5 1 -0.000314425 0.000149750 0.000122583 6 6 -0.001354457 -0.000061732 0.000287550 7 1 -0.000059955 0.000037984 -0.000038229 8 6 -0.004731471 -0.000963169 0.001771918 9 1 -0.000315280 -0.000147286 0.000122448 10 1 -0.000659278 -0.000066018 0.000236020 11 6 0.006176965 -0.000040713 -0.002078681 12 1 0.000412545 0.000000383 -0.000122565 13 1 0.000528682 0.000001018 -0.000179575 14 6 0.006177951 -0.000006333 -0.002078923 15 1 0.000528767 -0.000005030 -0.000179611 16 1 0.000412757 -0.000003562 -0.000122649 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177951 RMS 0.001732256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000305 at pt 45 Maximum DWI gradient std dev = 0.002508877 at pt 71 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.17962 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259164 0.738206 -0.269559 2 1 0 -1.815356 1.194311 -1.093607 3 6 0 -0.614698 1.502643 0.617984 4 1 0 -0.596850 2.581005 0.565352 5 1 0 -0.070182 1.107580 1.464990 6 6 0 -1.264730 -0.729015 -0.269624 7 1 0 -1.824480 -1.180812 -1.093638 8 6 0 -0.625962 -1.498402 0.617759 9 1 0 -0.078342 -1.107567 1.464723 10 1 0 -0.616307 -2.576864 0.565024 11 6 0 1.793543 0.657934 -0.364845 12 1 0 1.439697 1.253189 -1.196037 13 1 0 2.157902 1.254275 0.459814 14 6 0 1.788410 -0.670701 -0.365222 15 1 0 2.148155 -1.270308 0.459095 16 1 0 1.429958 -1.262732 -1.196742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093818 0.000000 3 C 1.336949 2.113337 0.000000 4 H 2.128766 2.481899 1.079793 0.000000 5 H 2.135128 3.098317 1.081661 1.804911 0.000000 6 C 1.467232 2.163636 2.488109 3.478430 2.794443 7 H 2.163635 2.375141 3.405018 4.290756 3.854980 8 C 2.488111 3.405017 3.001066 4.079848 2.796039 9 H 2.794450 3.854985 2.796039 3.831876 2.215162 10 H 3.478431 4.290750 4.079851 5.157905 3.831882 11 C 3.055248 3.720611 2.734796 3.205845 2.650273 12 H 2.899555 3.257196 2.751987 3.002184 3.063005 13 H 3.531948 4.266555 2.788192 3.059413 2.448726 14 C 3.358851 4.122614 3.386007 4.138723 3.156949 15 H 4.021802 4.918806 3.917634 4.730640 3.403997 16 H 3.477758 4.071825 3.888591 4.689055 3.866990 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113336 0.000000 9 H 2.135129 3.098317 1.081660 0.000000 10 H 2.128764 2.481895 1.079793 1.804910 0.000000 11 C 3.359424 4.123374 3.386636 3.157256 4.139559 12 H 3.478692 4.073045 3.889480 3.867461 4.690180 13 H 4.022428 4.919576 3.918173 3.404252 4.731272 14 C 3.055193 3.720722 2.735056 2.650342 3.206474 15 H 3.531545 4.266241 2.787996 2.448482 3.059503 16 H 2.899266 3.257101 2.752228 3.063077 3.002992 11 12 13 14 15 11 C 0.000000 12 H 1.081857 0.000000 13 H 1.080946 1.804899 0.000000 14 C 1.328645 2.124431 2.126674 0.000000 15 H 2.126675 3.099905 2.524602 1.080946 0.000000 16 H 2.124430 2.515940 3.099904 1.081856 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0235549 2.9700748 2.0223948 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9561656652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770787430975E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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=4.68D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.91D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001328282 0.000053615 0.000270146 2 1 -0.000057472 -0.000027744 -0.000031392 3 6 -0.004029266 0.000717321 0.001486663 4 1 -0.000535315 0.000047933 0.000190400 5 1 -0.000290945 0.000110367 0.000116517 6 6 -0.001327555 -0.000043623 0.000269553 7 1 -0.000057156 0.000028152 -0.000031445 8 6 -0.004031289 -0.000686542 0.001485438 9 1 -0.000291546 -0.000108092 0.000116415 10 1 -0.000535226 -0.000043880 0.000190267 11 6 0.005399760 -0.000030136 -0.001768425 12 1 0.000364660 -0.000000440 -0.000104713 13 1 0.000476996 -0.000000174 -0.000157939 14 6 0.005400687 -0.000010949 -0.001768712 15 1 0.000477096 -0.000003443 -0.000157982 16 1 0.000364853 -0.000002364 -0.000104792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400687 RMS 0.001498757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002464489 at pt 71 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.44088 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264218 0.738341 -0.268628 2 1 0 -1.818029 1.193270 -1.095133 3 6 0 -0.628885 1.504933 0.623279 4 1 0 -0.618633 2.583545 0.573146 5 1 0 -0.082607 1.111765 1.469851 6 6 0 -1.269780 -0.729111 -0.268695 7 1 0 -1.827140 -1.179752 -1.095165 8 6 0 -0.640155 -1.500585 0.623049 9 1 0 -0.090789 -1.111654 1.469581 10 1 0 -0.638091 -2.579238 0.572812 11 6 0 1.812894 0.657769 -0.371074 12 1 0 1.454997 1.253260 -1.200322 13 1 0 2.178157 1.254234 0.453058 14 6 0 1.807766 -0.670683 -0.371452 15 1 0 2.168415 -1.270421 0.452337 16 1 0 1.445266 -1.262921 -1.201031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093973 0.000000 3 C 1.336716 2.112850 0.000000 4 H 2.128413 2.480840 1.079825 0.000000 5 H 2.134938 3.097979 1.081521 1.804866 0.000000 6 C 1.467463 2.163129 2.489442 3.479423 2.796560 7 H 2.163128 2.373039 3.405348 4.290239 3.856651 8 C 2.489444 3.405348 3.005539 4.084491 2.802196 9 H 2.796567 3.856655 2.802196 3.838842 2.223433 10 H 3.479423 4.290235 4.084494 5.162820 3.838847 11 C 3.079871 3.740940 2.769244 3.242297 2.681053 12 H 2.920158 3.275265 2.780544 3.035587 3.084489 13 H 3.554845 4.286038 2.823351 3.098956 2.482986 14 C 3.381273 4.140583 3.414684 4.167695 3.184498 15 H 4.042014 4.935197 3.944198 4.757655 3.431798 16 H 3.495100 4.085729 3.910399 4.711972 3.886790 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336716 2.112849 0.000000 9 H 2.134939 3.097979 1.081520 0.000000 10 H 2.128412 2.480837 1.079825 1.804865 0.000000 11 C 3.381834 4.141334 3.415293 3.184789 4.168509 12 H 3.496017 4.086934 3.911266 3.887242 4.713074 13 H 4.042631 4.935959 3.944719 3.432035 4.758267 14 C 3.079815 3.741050 2.769492 2.681113 3.242905 15 H 3.554447 4.285726 2.823151 2.482739 3.099031 16 H 2.919876 3.275174 2.780779 3.084560 3.036377 11 12 13 14 15 11 C 0.000000 12 H 1.081828 0.000000 13 H 1.080917 1.804613 0.000000 14 C 1.328463 2.124389 2.126574 0.000000 15 H 2.126574 3.099873 2.524674 1.080917 0.000000 16 H 2.124389 2.516200 3.099873 1.081828 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): 4.0124400 2.9174779 1.9974228 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6367827339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762920217194E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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=8.83D-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 -0.001287461 0.000039888 0.000247687 2 1 -0.000055939 -0.000019439 -0.000024730 3 6 -0.003410739 0.000487600 0.001237129 4 1 -0.000429588 0.000030646 0.000153065 5 1 -0.000264452 0.000076604 0.000107159 6 6 -0.001286763 -0.000030205 0.000247184 7 1 -0.000055693 0.000019837 -0.000024780 8 6 -0.003411582 -0.000461559 0.001236170 9 1 -0.000264831 -0.000074543 0.000107078 10 1 -0.000429431 -0.000027398 0.000152955 11 6 0.004700901 -0.000022315 -0.001493342 12 1 0.000319622 -0.000001036 -0.000087842 13 1 0.000427149 -0.000000961 -0.000138059 14 6 0.004701756 -0.000013426 -0.001493650 15 1 0.000427255 -0.000002276 -0.000138107 16 1 0.000319796 -0.000001418 -0.000087916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004701756 RMS 0.001291878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002401478 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.70214 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269876 0.738452 -0.267640 2 1 0 -1.821089 1.192457 -1.096552 3 6 0 -0.642814 1.506695 0.628394 4 1 0 -0.638882 2.585475 0.580446 5 1 0 -0.095627 1.115041 1.474934 6 6 0 -1.275435 -0.729180 -0.267709 7 1 0 -1.830189 -1.178916 -1.096587 8 6 0 -0.654085 -1.502240 0.628160 9 1 0 -0.103825 -1.114829 1.474660 10 1 0 -0.658335 -2.581014 0.580106 11 6 0 1.832460 0.657618 -0.377171 12 1 0 1.470508 1.253314 -1.204479 13 1 0 2.199192 1.254160 0.446228 14 6 0 1.827335 -0.670681 -0.377550 15 1 0 2.189455 -1.270505 0.445505 16 1 0 1.460785 -1.263093 -1.205192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094099 0.000000 3 C 1.336517 2.112467 0.000000 4 H 2.128120 2.480007 1.079852 0.000000 5 H 2.134770 3.097701 1.081405 1.804830 0.000000 6 C 1.467643 2.162731 2.490451 3.480158 2.798196 7 H 2.162731 2.371390 3.405572 4.289789 3.857935 8 C 2.490453 3.405572 3.008955 4.088021 2.806966 9 H 2.798201 3.857939 2.806966 3.844236 2.229885 10 H 3.480159 4.289785 4.088023 5.166525 3.844240 11 C 3.105321 3.761912 2.803404 3.277376 2.712388 12 H 2.941506 3.293928 2.808871 3.067594 3.106631 13 H 3.579105 4.306580 2.859013 3.137686 2.518687 14 C 3.404475 4.159236 3.443040 4.195537 3.212209 15 H 4.063429 4.952634 3.970899 4.783961 3.460080 16 H 3.513076 4.100272 3.931780 4.733770 3.906535 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112466 0.000000 9 H 2.134770 3.097701 1.081404 0.000000 10 H 2.128119 2.480003 1.079852 1.804829 0.000000 11 C 3.405026 4.159978 3.443629 3.212482 4.196329 12 H 3.513976 4.101462 3.932625 3.906970 4.734848 13 H 4.064034 4.953387 3.971401 3.460298 4.784552 14 C 3.105265 3.762021 2.803639 2.712440 3.277962 15 H 3.578711 4.306271 2.858808 2.518437 3.137747 16 H 2.941231 3.293842 2.809101 3.106701 3.068367 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 1.080898 1.804388 0.000000 14 C 1.328309 2.124357 2.126476 0.000000 15 H 2.126476 3.099838 2.524684 1.080898 0.000000 16 H 2.124357 2.516426 3.099838 1.081805 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): 4.0031442 2.8653612 1.9727297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3222166138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756157850662E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.99D-05 Max=2.09D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-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=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001232843 0.000029508 0.000223353 2 1 -0.000055594 -0.000012733 -0.000018227 3 6 -0.002869359 0.000308252 0.001021340 4 1 -0.000341856 0.000018069 0.000123062 5 1 -0.000235946 0.000049231 0.000095362 6 6 -0.001232193 -0.000020236 0.000222939 7 1 -0.000055403 0.000013131 -0.000018273 8 6 -0.002869299 -0.000286351 0.001020588 9 1 -0.000236148 -0.000047395 0.000095299 10 1 -0.000341662 -0.000015487 0.000122970 11 6 0.004076615 -0.000016447 -0.001251631 12 1 0.000277869 -0.000001492 -0.000072185 13 1 0.000380154 -0.000001478 -0.000120178 14 6 0.004077383 -0.000014530 -0.001251941 15 1 0.000380259 -0.000001401 -0.000120225 16 1 0.000278022 -0.000000640 -0.000072254 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077383 RMS 0.001109936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002335641 at pt 71 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 4.96339 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276151 0.738545 -0.266599 2 1 0 -1.824658 1.191872 -1.097799 3 6 0 -0.656452 1.507945 0.633305 4 1 0 -0.657636 2.586839 0.587303 5 1 0 -0.109045 1.117397 1.480095 6 6 0 -1.281706 -0.729226 -0.266670 7 1 0 -1.833748 -1.178306 -1.097836 8 6 0 -0.667721 -1.503386 0.633068 9 1 0 -0.117251 -1.117080 1.479817 10 1 0 -0.677081 -2.582236 0.586958 11 6 0 1.852225 0.657478 -0.383112 12 1 0 1.486144 1.253354 -1.208447 13 1 0 2.220985 1.254059 0.439338 14 6 0 1.847104 -0.670691 -0.383492 15 1 0 2.211255 -1.270570 0.438612 16 1 0 1.476430 -1.263252 -1.209164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094193 0.000000 3 C 1.336349 2.112185 0.000000 4 H 2.127886 2.479403 1.079875 0.000000 5 H 2.134620 3.097484 1.081312 1.804797 0.000000 6 C 1.467782 2.162450 2.491151 3.480664 2.799346 7 H 2.162450 2.370195 3.405704 4.289435 3.858831 8 C 2.491153 3.405703 3.011352 4.090494 2.810352 9 H 2.799350 3.858834 2.810352 3.848067 2.234492 10 H 3.480665 4.289432 4.090495 5.169112 3.848070 11 C 3.131594 3.783625 2.837227 3.311124 2.744020 12 H 2.963508 3.313221 2.836827 3.098176 3.129117 13 H 3.604728 4.328266 2.895121 3.175635 2.555561 14 C 3.428459 4.178662 3.471041 4.222283 3.239867 15 H 4.086057 4.971194 3.997724 4.809600 3.488677 16 H 3.531617 4.115485 3.952646 4.754444 3.925982 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112184 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479400 1.079875 1.804796 0.000000 11 C 3.428999 4.179394 3.471611 3.240123 4.223052 12 H 3.532501 4.116659 3.953470 3.926398 4.755499 13 H 4.086651 4.971938 3.998207 3.488875 4.810170 14 C 3.131538 3.783733 2.837450 2.744063 3.311690 15 H 3.604338 4.327960 2.894913 2.555310 3.175683 16 H 2.963240 3.313138 2.837052 3.129186 3.098932 11 12 13 14 15 11 C 0.000000 12 H 1.081786 0.000000 13 H 1.080887 1.804214 0.000000 14 C 1.328179 2.124333 2.126382 0.000000 15 H 2.126382 3.099803 2.524648 1.080887 0.000000 16 H 2.124333 2.516625 3.099803 1.081786 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): 3.9956219 2.8138260 1.9483222 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0128512386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750362075796E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166002 0.000021609 0.000199590 2 1 -0.000056068 -0.000007618 -0.000012070 3 6 -0.002400697 0.000175808 0.000835509 4 1 -0.000270781 0.000009266 0.000098985 5 1 -0.000206582 0.000028451 0.000082137 6 6 -0.001165405 -0.000012842 0.000199251 7 1 -0.000055926 0.000008021 -0.000012108 8 6 -0.002400014 -0.000157484 0.000834917 9 1 -0.000206649 -0.000026845 0.000082086 10 1 -0.000270571 -0.000007223 0.000098912 11 6 0.003522599 -0.000011930 -0.001041149 12 1 0.000239571 -0.000001880 -0.000057811 13 1 0.000336723 -0.000001841 -0.000104441 14 6 0.003523274 -0.000014827 -0.001041447 15 1 0.000336823 -0.000000707 -0.000104488 16 1 0.000239707 0.000000043 -0.000057873 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523274 RMS 0.000950952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002280533 at pt 71 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.22465 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283041 0.738625 -0.265503 2 1 0 -1.828867 1.191501 -1.098798 3 6 0 -0.669772 1.508732 0.637981 4 1 0 -0.675001 2.587707 0.593753 5 1 0 -0.122638 1.118891 1.485181 6 6 0 -1.288593 -0.729254 -0.265576 7 1 0 -1.837948 -1.177905 -1.098837 8 6 0 -0.681036 -1.504071 0.637741 9 1 0 -0.130846 -1.118469 1.484900 10 1 0 -0.694434 -2.582971 0.593403 11 6 0 1.872172 0.657347 -0.388870 12 1 0 1.501798 1.253380 -1.212155 13 1 0 2.243541 1.253939 0.432392 14 6 0 1.867056 -0.670711 -0.389252 15 1 0 2.233817 -1.270621 0.431663 16 1 0 1.492092 -1.263399 -1.212876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094259 0.000000 3 C 1.336206 2.111998 0.000000 4 H 2.127707 2.479017 1.079894 0.000000 5 H 2.134486 3.097327 1.081239 1.804762 0.000000 6 C 1.467890 2.162280 2.491573 3.480973 2.800043 7 H 2.162280 2.369423 3.405759 4.289189 3.859367 8 C 2.491575 3.405758 3.012824 4.092019 2.812454 9 H 2.800046 3.859369 2.812454 3.850452 2.237375 10 H 3.480973 4.289186 4.092020 5.170714 3.850455 11 C 3.158670 3.806180 2.870672 3.343639 2.775672 12 H 2.986043 3.333168 2.864250 3.127329 3.151587 13 H 3.631719 4.351200 2.931651 3.212921 2.593339 14 C 3.453209 4.198944 3.498668 4.248016 3.267271 15 H 4.109915 4.990967 4.024699 4.834686 3.517464 16 H 3.550631 4.131382 3.972913 4.774014 3.944892 6 7 8 9 10 6 C 0.000000 7 H 1.094260 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479014 1.079894 1.804762 0.000000 11 C 3.453737 4.199666 3.499218 3.267509 4.248763 12 H 3.551498 4.132541 3.973716 3.945289 4.775046 13 H 4.110496 4.991701 4.025163 3.517642 4.835235 14 C 3.158614 3.806286 2.870884 2.775706 3.344186 15 H 3.631335 4.350897 2.931440 2.593086 3.212955 16 H 2.985783 3.333089 2.864470 3.151655 3.128068 11 12 13 14 15 11 C 0.000000 12 H 1.081772 0.000000 13 H 1.080882 1.804083 0.000000 14 C 1.328069 2.124314 2.126292 0.000000 15 H 2.126293 3.099770 2.524578 1.080882 0.000000 16 H 2.124315 2.516798 3.099769 1.081772 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): 3.9897675 2.7629805 1.9241925 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7088616390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745406831304E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.94D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001089682 0.000015577 0.000178275 2 1 -0.000056915 -0.000003980 -0.000006488 3 6 -0.001999008 0.000084974 0.000675924 4 1 -0.000214268 0.000003470 0.000079422 5 1 -0.000177519 0.000013905 0.000068500 6 6 -0.001089147 -0.000007388 0.000178006 7 1 -0.000056812 0.000004390 -0.000006517 8 6 -0.001997949 -0.000069712 0.000675457 9 1 -0.000177494 -0.000012525 0.000068458 10 1 -0.000214058 -0.000001854 0.000079362 11 6 0.003034017 -0.000008315 -0.000859429 12 1 0.000204726 -0.000002266 -0.000044654 13 1 0.000297290 -0.000002153 -0.000090929 14 6 0.003034593 -0.000014725 -0.000859705 15 1 0.000297382 -0.000000094 -0.000090974 16 1 0.000204845 0.000000694 -0.000044710 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034593 RMS 0.000812755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002248745 at pt 71 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.48591 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.290537 0.738694 -0.264340 2 1 0 -1.833846 1.191314 -1.099471 3 6 0 -0.682754 1.509131 0.642385 4 1 0 -0.691124 2.588166 0.599799 5 1 0 -0.136176 1.119651 1.490038 6 6 0 -1.296085 -0.729267 -0.264415 7 1 0 -1.842921 -1.177681 -1.099513 8 6 0 -0.694010 -1.504371 0.642141 9 1 0 -0.144380 -1.119122 1.489754 10 1 0 -0.710543 -2.583308 0.599444 11 6 0 1.892282 0.657224 -0.394420 12 1 0 1.517339 1.253396 -1.215520 13 1 0 2.266893 1.253804 0.425378 14 6 0 1.887170 -0.670741 -0.394804 15 1 0 2.257177 -1.270663 0.424646 16 1 0 1.507641 -1.263533 -1.216245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094300 0.000000 3 C 1.336086 2.111891 0.000000 4 H 2.127576 2.478816 1.079907 0.000000 5 H 2.134367 3.097221 1.081184 1.804725 0.000000 6 C 1.467972 2.162207 2.491764 3.481122 2.800356 7 H 2.162206 2.369012 3.405754 4.289045 3.859597 8 C 2.491766 3.405754 3.013524 4.092758 2.813467 9 H 2.800358 3.859599 2.813468 3.851615 2.238788 10 H 3.481122 4.289043 4.092759 5.171510 3.851617 11 C 3.186518 3.829671 2.903709 3.375055 2.807073 12 H 3.008958 3.353768 2.890955 3.155044 3.173649 13 H 3.660103 4.375515 2.968620 3.249740 2.631775 14 C 3.478699 4.220162 3.525921 4.272858 3.294247 15 H 4.135032 5.012059 4.051896 4.859395 3.546378 16 H 3.569991 4.147945 3.992494 4.792512 3.963038 6 7 8 9 10 6 C 0.000000 7 H 1.094301 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134367 3.097221 1.081184 0.000000 10 H 2.127575 2.478814 1.079907 1.804725 0.000000 11 C 3.479216 4.220874 3.526452 3.294466 4.273583 12 H 3.570841 4.149089 3.993276 3.963416 4.793522 13 H 4.135601 5.012782 4.052341 3.546535 4.859923 14 C 3.186462 3.829776 2.903909 2.807098 3.375582 15 H 3.659724 4.375215 2.968405 2.631519 3.249761 16 H 3.008704 3.353694 2.891171 3.173714 3.155768 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.080884 1.803990 0.000000 14 C 1.327974 2.124301 2.126208 0.000000 15 H 2.126209 3.099739 2.524486 1.080884 0.000000 16 H 2.124301 2.516948 3.099739 1.081763 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9854197 2.7129303 1.9003173 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4101952883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000175 -0.000001 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741179086925E-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=1.54D-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=9.68D-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 -0.001007316 0.000010930 0.000160353 2 1 -0.000057717 -0.000001609 -0.000001655 3 6 -0.001657535 0.000028743 0.000539275 4 1 -0.000169880 0.000000036 0.000063195 5 1 -0.000149756 0.000004748 0.000055310 6 6 -0.001006846 -0.000003364 0.000160152 7 1 -0.000057647 0.000002026 -0.000001675 8 6 -0.001656307 -0.000016081 0.000538899 9 1 -0.000149676 -0.000003585 0.000055271 10 1 -0.000169682 0.000001247 0.000063149 11 6 0.002605625 -0.000005245 -0.000703748 12 1 0.000173217 -0.000002723 -0.000032538 13 1 0.000262002 -0.000002512 -0.000079679 14 6 0.002606108 -0.000014537 -0.000703999 15 1 0.000262087 0.000000534 -0.000079719 16 1 0.000173321 0.000001391 -0.000032589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606108 RMS 0.000693132 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002262219 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 5.74716 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298622 0.738756 -0.263092 2 1 0 -1.839721 1.191267 -1.099745 3 6 0 -0.695382 1.509239 0.646472 4 1 0 -0.706169 2.588321 0.605407 5 1 0 -0.149433 1.119851 1.494521 6 6 0 -1.304166 -0.729269 -0.263168 7 1 0 -1.848790 -1.177593 -1.099788 8 6 0 -0.706627 -1.504383 0.646225 9 1 0 -0.157628 -1.119219 1.494234 10 1 0 -0.725571 -2.583348 0.605048 11 6 0 1.912538 0.657107 -0.399733 12 1 0 1.532601 1.253402 -1.218440 13 1 0 2.291118 1.253660 0.418268 14 6 0 1.907431 -0.670777 -0.400120 15 1 0 2.281409 -1.270702 0.417532 16 1 0 1.522912 -1.263656 -1.219169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094322 0.000000 3 C 1.335983 2.111846 0.000000 4 H 2.127483 2.478758 1.079917 0.000000 5 H 2.134262 3.097158 1.081143 1.804684 0.000000 6 C 1.468035 2.162207 2.491783 3.481153 2.800379 7 H 2.162206 2.368877 3.405707 4.288984 3.859598 8 C 2.491784 3.405707 3.013643 4.092908 2.813658 9 H 2.800381 3.859600 2.813658 3.851853 2.239085 10 H 3.481154 4.288982 4.092909 5.171706 3.851854 11 C 3.215103 3.854191 2.936311 3.405514 2.837967 12 H 3.032058 3.374982 2.916720 3.181276 3.194876 13 H 3.689933 4.401372 3.006090 3.286346 2.670677 14 C 3.504901 4.242384 3.552810 4.296942 3.320648 15 H 4.161465 5.034593 4.079433 4.883951 3.575422 16 H 3.589539 4.165118 4.011283 4.809949 3.980195 6 7 8 9 10 6 C 0.000000 7 H 1.094323 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478757 1.079917 1.804684 0.000000 11 C 3.505406 4.243087 3.553321 3.320848 4.297645 12 H 3.590373 4.166248 4.012044 3.980554 4.810936 13 H 4.162022 5.035307 4.079858 3.575557 4.884458 14 C 3.215048 3.854295 2.936500 2.837982 3.406022 15 H 3.689560 4.401076 3.005872 2.670418 3.286355 16 H 3.031811 3.374912 2.916931 3.194938 3.181985 11 12 13 14 15 11 C 0.000000 12 H 1.081758 0.000000 13 H 1.080890 1.803929 0.000000 14 C 1.327894 2.124291 2.126131 0.000000 15 H 2.126132 3.099713 2.524381 1.080891 0.000000 16 H 2.124291 2.517077 3.099713 1.081759 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): 3.9823819 2.6637729 1.8766628 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1166321003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.737578625248E-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=1.44D-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=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000922469 0.000007325 0.000145812 2 1 -0.000058176 -0.000000235 0.000002342 3 6 -0.001369006 -0.000001035 0.000422785 4 1 -0.000135189 -0.000001634 0.000049503 5 1 -0.000124043 -0.000000190 0.000043163 6 6 -0.000922071 -0.000000402 0.000145669 7 1 -0.000058129 0.000000656 0.000002330 8 6 -0.001367761 0.000011500 0.000422477 9 1 -0.000123937 0.000001156 0.000043128 10 1 -0.000135010 0.000002656 0.000049466 11 6 0.002231911 -0.000002423 -0.000571258 12 1 0.000144906 -0.000003342 -0.000021198 13 1 0.000230796 -0.000003028 -0.000070729 14 6 0.002232301 -0.000014519 -0.000571480 15 1 0.000230875 0.000001290 -0.000070766 16 1 0.000145000 0.000002224 -0.000021243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232301 RMS 0.000589949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002394474 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 6.00842 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307283 0.738813 -0.261734 2 1 0 -1.846608 1.191315 -1.099548 3 6 0 -0.707638 1.509158 0.650193 4 1 0 -0.720290 2.588279 0.610516 5 1 0 -0.162197 1.119689 1.498494 6 6 0 -1.312824 -0.729261 -0.261811 7 1 0 -1.855673 -1.177591 -1.099591 8 6 0 -0.718872 -1.504208 0.649944 9 1 0 -0.170379 -1.118957 1.498203 10 1 0 -0.739675 -2.583199 0.610153 11 6 0 1.932921 0.656994 -0.404781 12 1 0 1.547377 1.253400 -1.220784 13 1 0 2.316338 1.253509 0.411006 14 6 0 1.927817 -0.670820 -0.405170 15 1 0 2.306636 -1.270742 0.410267 16 1 0 1.537695 -1.263767 -1.221517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094332 0.000000 3 C 1.335896 2.111841 0.000000 4 H 2.127418 2.478794 1.079925 0.000000 5 H 2.134173 3.097127 1.081114 1.804642 0.000000 6 C 1.468084 2.162254 2.491690 3.481109 2.800220 7 H 2.162253 2.368924 3.405636 4.288979 3.859457 8 C 2.491691 3.405636 3.013387 4.092677 2.813318 9 H 2.800221 3.859458 2.813318 3.851492 2.238661 10 H 3.481110 4.288978 4.092678 5.171514 3.851494 11 C 3.244392 3.879824 2.968452 3.435145 2.868111 12 H 3.055104 3.396717 2.941268 3.205913 3.214808 13 H 3.721306 4.428968 3.044174 3.323030 2.709921 14 C 3.531786 4.265676 3.579346 4.320396 3.346344 15 H 4.189309 5.058726 4.107464 4.908608 3.604655 16 H 3.609073 4.182800 4.029136 4.826293 3.996117 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111840 0.000000 9 H 2.134173 3.097126 1.081114 0.000000 10 H 2.127418 2.478793 1.079925 1.804642 0.000000 11 C 3.532280 4.266370 3.579838 3.346524 4.321077 12 H 3.609892 4.183916 4.029876 3.996455 4.827258 13 H 4.189853 5.059430 4.107869 3.604768 4.909093 14 C 3.244337 3.879928 2.968630 2.868115 3.435635 15 H 3.720938 4.428676 3.043953 2.709658 3.323027 16 H 3.054864 3.396652 2.941474 3.214866 3.206607 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 1.080901 1.803895 0.000000 14 C 1.327824 2.124284 2.126060 0.000000 15 H 2.126061 3.099693 2.524270 1.080901 0.000000 16 H 2.124284 2.517185 3.099692 1.081759 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): 3.9804541 2.6155975 1.8531950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8279197921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000255 -0.000001 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734517067449E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000838392 0.000004531 0.000133917 2 1 -0.000058125 0.000000432 0.000005524 3 6 -0.001126188 -0.000012752 0.000324186 4 1 -0.000108024 -0.000002105 0.000037899 5 1 -0.000100845 -0.000002205 0.000032362 6 6 -0.000838062 0.000001756 0.000133825 7 1 -0.000058098 -0.000000012 0.000005522 8 6 -0.001125030 0.000021370 0.000323928 9 1 -0.000100731 0.000002993 0.000032327 10 1 -0.000107871 0.000002923 0.000037871 11 6 0.001907370 0.000000453 -0.000459111 12 1 0.000119673 -0.000004251 -0.000010256 13 1 0.000203407 -0.000003847 -0.000064180 14 6 0.001907673 -0.000014929 -0.000459303 15 1 0.000203483 0.000002320 -0.000064214 16 1 0.000119759 0.000003323 -0.000010296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907673 RMS 0.000501256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002828798 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.26968 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316509 0.738866 -0.260243 2 1 0 -1.854621 1.191415 -1.098815 3 6 0 -0.719499 1.508982 0.653496 4 1 0 -0.733613 2.588136 0.615054 5 1 0 -0.174262 1.119347 1.501826 6 6 0 -1.322047 -0.729245 -0.260320 7 1 0 -1.863684 -1.177632 -1.098858 8 6 0 -0.730720 -1.503940 0.653243 9 1 0 -0.182429 -1.118520 1.501530 10 1 0 -0.752979 -2.582953 0.614687 11 6 0 1.953407 0.656887 -0.409530 12 1 0 1.561400 1.253390 -1.222386 13 1 0 2.342732 1.253353 0.403510 14 6 0 1.948307 -0.670868 -0.409921 15 1 0 2.333037 -1.270786 0.402767 16 1 0 1.551726 -1.263864 -1.223123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335822 2.111858 0.000000 4 H 2.127372 2.478878 1.079931 0.000000 5 H 2.134100 3.097117 1.081093 1.804600 0.000000 6 C 1.468121 2.162323 2.491542 3.481027 2.799975 7 H 2.162323 2.369064 3.405554 4.289005 3.859251 8 C 2.491543 3.405554 3.012943 4.092256 2.812716 9 H 2.799976 3.859251 2.812716 3.850837 2.237882 10 H 3.481027 4.289004 4.092256 5.171125 3.850838 11 C 3.274349 3.906649 3.000086 3.464040 2.897262 12 H 3.077794 3.418817 2.964247 3.228749 3.232928 13 H 3.754372 4.458541 3.083034 3.360103 2.749457 14 C 3.559323 4.290097 3.605522 4.343313 3.371193 15 H 4.218706 5.084650 4.136176 4.933629 3.634174 16 H 3.628339 4.200839 4.045842 4.841443 4.010496 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335822 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804600 0.000000 11 C 3.559806 4.290782 3.605995 3.371352 4.343974 12 H 3.629143 4.201944 4.046563 4.010812 4.842388 13 H 4.219238 5.085345 4.136561 3.634263 4.934093 14 C 3.274294 3.906753 3.000252 2.897253 3.464512 15 H 3.754010 4.458253 3.082808 2.749189 3.360088 16 H 3.077560 3.418758 2.964448 3.232980 3.229429 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 1.080917 1.803889 0.000000 14 C 1.327764 2.124279 2.125998 0.000000 15 H 2.125998 3.099679 2.524158 1.080917 0.000000 16 H 2.124280 2.517272 3.099679 1.081767 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): 3.9794716 2.5684887 1.8298924 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5439575562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000287 -0.000001 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731916542658E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=9.73D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.37D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000757702 0.000002417 0.000123679 2 1 -0.000057511 0.000000658 0.000008004 3 6 -0.000922364 -0.000013995 0.000241503 4 1 -0.000086596 -0.000001893 0.000028171 5 1 -0.000080376 -0.000002494 0.000022959 6 6 -0.000757437 0.000003258 0.000123635 7 1 -0.000057503 -0.000000241 0.000008012 8 6 -0.000921341 0.000021064 0.000241281 9 1 -0.000080265 0.000003125 0.000022923 10 1 -0.000086467 0.000002550 0.000028150 11 6 0.001626720 0.000003752 -0.000364589 12 1 0.000097463 -0.000005648 0.000000813 13 1 0.000179405 -0.000005176 -0.000060266 14 6 0.001626941 -0.000016096 -0.000364755 15 1 0.000179482 0.000003835 -0.000060296 16 1 0.000097549 0.000004885 0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626941 RMS 0.000425311 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 = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003976699 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 6.53093 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326295 0.738917 -0.258603 2 1 0 -1.863869 1.191532 -1.097484 3 6 0 -0.730929 1.508782 0.656326 4 1 0 -0.746220 2.587963 0.618953 5 1 0 -0.185430 1.118965 1.504387 6 6 0 -1.331830 -0.729223 -0.258680 7 1 0 -1.872932 -1.177683 -1.097525 8 6 0 -0.742137 -1.503652 0.656071 9 1 0 -0.193580 -1.118050 1.504085 10 1 0 -0.765568 -2.582684 0.618584 11 6 0 1.973963 0.656783 -0.413938 12 1 0 1.574331 1.253372 -1.223029 13 1 0 2.370536 1.253195 0.395658 14 6 0 1.968867 -0.670920 -0.414331 15 1 0 2.360848 -1.270838 0.394912 16 1 0 1.564665 -1.263946 -1.223771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 C 1.335757 2.111883 0.000000 4 H 2.127338 2.478975 1.079937 0.000000 5 H 2.134043 3.097120 1.081079 1.804559 0.000000 6 C 1.468150 2.162396 2.491381 3.480934 2.799720 7 H 2.162396 2.369232 3.405474 4.289040 3.859040 8 C 2.491382 3.405474 3.012455 4.091786 2.812060 9 H 2.799721 3.859041 2.812060 3.850117 2.237030 10 H 3.480935 4.289040 4.091787 5.170684 3.850118 11 C 3.304933 3.934736 3.031140 3.492237 2.925160 12 H 3.099745 3.441047 2.985203 3.249460 3.248634 13 H 3.789340 4.490374 3.122876 3.397886 2.789312 14 C 3.587476 4.315703 3.631295 4.365741 3.395020 15 H 4.249850 5.112607 4.165779 4.959276 3.664100 16 H 3.647007 4.219023 4.061100 4.855206 4.022927 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478974 1.079937 1.804560 0.000000 11 C 3.587949 4.316382 3.631749 3.395156 4.366381 12 H 3.647797 4.220118 4.061801 4.023220 4.856130 13 H 4.250371 5.113294 4.166144 3.664164 4.959719 14 C 3.304879 3.934842 3.031295 2.925136 3.492692 15 H 3.788984 4.490093 3.122647 2.789034 3.397859 16 H 3.099517 3.440995 2.985397 3.248678 3.250127 11 12 13 14 15 11 C 0.000000 12 H 1.081782 0.000000 13 H 1.080937 1.803910 0.000000 14 C 1.327712 2.124276 2.125944 0.000000 15 H 2.125945 3.099674 2.524052 1.080937 0.000000 16 H 2.124277 2.517336 3.099674 1.081782 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): 3.9793370 2.5225358 1.8067581 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2649792406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000315 -0.000001 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729708321686E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682235 0.000000963 0.000114305 2 1 -0.000056355 0.000000639 0.000009968 3 6 -0.000751627 -0.000010678 0.000172812 4 1 -0.000069512 -0.000001412 0.000020187 5 1 -0.000062682 -0.000001982 0.000014820 6 6 -0.000682040 0.000004139 0.000114304 7 1 -0.000056361 -0.000000231 0.000009985 8 6 -0.000750747 0.000016450 0.000172613 9 1 -0.000062576 0.000002478 0.000014781 10 1 -0.000069408 0.000001941 0.000020172 11 6 0.001385066 0.000007989 -0.000285181 12 1 0.000078366 -0.000007842 0.000012763 13 1 0.000158182 -0.000007339 -0.000059454 14 6 0.001385207 -0.000018498 -0.000285324 15 1 0.000158266 0.000006165 -0.000059482 16 1 0.000078458 0.000007219 0.000012732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385207 RMS 0.000360584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006558209 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 6.79216 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336638 0.738966 -0.256806 2 1 0 -1.874458 1.191647 -1.095495 3 6 0 -0.741875 1.508601 0.658629 4 1 0 -0.758145 2.587806 0.622164 5 1 0 -0.195496 1.118626 1.506039 6 6 0 -1.342170 -0.729195 -0.256883 7 1 0 -1.883524 -1.177721 -1.095532 8 6 0 -0.753070 -1.503387 0.658370 9 1 0 -0.203626 -1.117631 1.505730 10 1 0 -0.777476 -2.582436 0.621792 11 6 0 1.994540 0.656682 -0.417956 12 1 0 1.585739 1.253348 -1.222431 13 1 0 2.400049 1.253035 0.387282 14 6 0 1.989448 -0.670975 -0.418351 15 1 0 2.390368 -1.270901 0.386531 16 1 0 1.576079 -1.264009 -1.223178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094335 0.000000 3 C 1.335702 2.111908 0.000000 4 H 2.127311 2.479066 1.079944 0.000000 5 H 2.134004 3.097132 1.081071 1.804522 0.000000 6 C 1.468172 2.162460 2.491234 3.480848 2.799500 7 H 2.162460 2.369384 3.405402 4.289073 3.858862 8 C 2.491235 3.405402 3.012009 4.091357 2.811474 9 H 2.799501 3.858862 2.811474 3.849473 2.236272 10 H 3.480849 4.289072 4.091357 5.170278 3.849474 11 C 3.336089 3.964139 3.061498 3.519711 2.951510 12 H 3.120466 3.463075 3.003553 3.267583 3.261212 13 H 3.826480 4.524800 3.163958 3.436709 2.829583 14 C 3.616197 4.342540 3.656578 4.387664 3.417592 15 H 4.282993 5.142887 4.196501 4.985808 3.694568 16 H 3.664657 4.237069 4.074491 4.867275 4.032872 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804523 0.000000 11 C 3.616661 4.343216 3.657012 3.417702 4.388284 12 H 3.665435 4.238158 4.075172 4.033142 4.868181 13 H 4.283502 5.143569 4.196846 3.694605 4.986231 14 C 3.336037 3.964249 3.061640 2.951468 3.520149 15 H 3.826130 4.524527 3.163724 2.829293 3.436671 16 H 3.120245 3.463032 3.003740 3.261244 3.268238 11 12 13 14 15 11 C 0.000000 12 H 1.081808 0.000000 13 H 1.080964 1.803962 0.000000 14 C 1.327667 2.124276 2.125901 0.000000 15 H 2.125902 3.099681 2.523955 1.080964 0.000000 16 H 2.124276 2.517376 3.099681 1.081809 1.803961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9800373 2.4778456 1.7838276 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9916979626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000340 -0.000001 -0.000033 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727831545166E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.66D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613091 0.000000222 0.000105446 2 1 -0.000054698 0.000000491 0.000011653 3 6 -0.000608997 -0.000006650 0.000116093 4 1 -0.000055754 -0.000000937 0.000013789 5 1 -0.000047696 -0.000001248 0.000007696 6 6 -0.000612964 0.000004353 0.000105492 7 1 -0.000054716 -0.000000095 0.000011680 8 6 -0.000608244 0.000011341 0.000115908 9 1 -0.000047599 0.000001626 0.000007649 10 1 -0.000055671 0.000001364 0.000013780 11 6 0.001177989 0.000013947 -0.000218624 12 1 0.000062703 -0.000011330 0.000026702 13 1 0.000138891 -0.000010837 -0.000062585 14 6 0.001178040 -0.000022883 -0.000218744 15 1 0.000138995 0.000009817 -0.000062609 16 1 0.000062812 0.000010818 0.000026675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178040 RMS 0.000305754 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011444091 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 7.05338 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347532 0.739015 -0.254857 2 1 0 -1.886488 1.191750 -1.092790 3 6 0 -0.752264 1.508457 0.660344 4 1 0 -0.769376 2.587682 0.624646 5 1 0 -0.204247 1.118362 1.506639 6 6 0 -1.353063 -0.729163 -0.254932 7 1 0 -1.895559 -1.177737 -1.092819 8 6 0 -0.763445 -1.503163 0.660081 9 1 0 -0.212355 -1.117297 1.506319 10 1 0 -0.788692 -2.582225 0.624274 11 6 0 2.015063 0.656585 -0.421522 12 1 0 1.595086 1.253317 -1.220227 13 1 0 2.431628 1.252875 0.378149 14 6 0 2.009974 -0.671034 -0.421919 15 1 0 2.421953 -1.270978 0.377394 16 1 0 1.585433 -1.264052 -1.220977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 C 1.335655 2.111930 0.000000 4 H 2.127289 2.479144 1.079951 0.000000 5 H 2.133980 3.097152 1.081070 1.804489 0.000000 6 C 1.468189 2.162512 2.491110 3.480777 2.799332 7 H 2.162512 2.369505 3.405340 4.289098 3.858730 8 C 2.491111 3.405341 3.011641 4.091003 2.811007 9 H 2.799333 3.858729 2.811007 3.848960 2.235674 10 H 3.480778 4.289098 4.091003 5.169944 3.848960 11 C 3.367732 3.994885 3.090989 3.546365 2.975967 12 H 3.139339 3.484450 3.018558 3.282495 3.269802 13 H 3.866108 4.562184 3.206575 3.476909 2.870439 14 C 3.645407 4.370635 3.681227 4.409004 3.438611 15 H 4.318429 5.175823 4.228589 5.013479 3.725730 16 H 3.680754 4.254601 4.085461 4.877223 4.039646 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081070 0.000000 10 H 2.127289 2.479143 1.079951 1.804490 0.000000 11 C 3.645863 4.371309 3.681641 3.438694 4.409606 12 H 3.681522 4.255686 4.086124 4.039889 4.878111 13 H 4.318929 5.176502 4.228914 3.725738 5.013883 14 C 3.367681 3.995003 3.091119 2.975903 3.546788 15 H 3.865765 4.561922 3.206334 2.870133 3.476860 16 H 3.139125 3.484420 3.018738 3.269819 3.283139 11 12 13 14 15 11 C 0.000000 12 H 1.081849 0.000000 13 H 1.081000 1.804052 0.000000 14 C 1.327629 2.124277 2.125870 0.000000 15 H 2.125871 3.099704 2.523872 1.081000 0.000000 16 H 2.124278 2.517387 3.099704 1.081850 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): 3.9816414 2.4345600 1.7611735 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7254065579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.726232018423E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550742 0.000000325 0.000097235 2 1 -0.000052571 0.000000246 0.000013330 3 6 -0.000490406 -0.000003904 0.000069240 4 1 -0.000044592 -0.000000608 0.000008753 5 1 -0.000035313 -0.000000542 0.000001270 6 6 -0.000550691 0.000003770 0.000097327 7 1 -0.000052602 0.000000136 0.000013373 8 6 -0.000489749 0.000007699 0.000069057 9 1 -0.000035219 0.000000824 0.000001211 10 1 -0.000044529 0.000000952 0.000008750 11 6 0.001001580 0.000022801 -0.000162914 12 1 0.000051178 -0.000016880 0.000044242 13 1 0.000120330 -0.000016449 -0.000071028 14 6 0.001001531 -0.000030396 -0.000163019 15 1 0.000120470 0.000015581 -0.000071046 16 1 0.000051323 0.000016445 0.000044220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001580 RMS 0.000259732 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020462963 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.31458 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358955 0.739064 -0.252765 2 1 0 -1.900033 1.191843 -1.089315 3 6 0 -0.761999 1.508350 0.661408 4 1 0 -0.779860 2.587593 0.626371 5 1 0 -0.211463 1.118172 1.506034 6 6 0 -1.364486 -0.729127 -0.252839 7 1 0 -1.909116 -1.177732 -1.089332 8 6 0 -0.773166 -1.502981 0.661141 9 1 0 -0.219544 -1.117047 1.505700 10 1 0 -0.799162 -2.582056 0.625997 11 6 0 2.035418 0.656491 -0.424564 12 1 0 1.601733 1.253280 -1.215951 13 1 0 2.465661 1.252713 0.367951 14 6 0 2.030332 -0.671095 -0.424963 15 1 0 2.455992 -1.271072 0.367193 16 1 0 1.592085 -1.264068 -1.216705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094344 0.000000 3 C 1.335616 2.111949 0.000000 4 H 2.127273 2.479210 1.079960 0.000000 5 H 2.133972 3.097181 1.081074 1.804462 0.000000 6 C 1.468202 2.162551 2.491012 3.480722 2.799215 7 H 2.162551 2.369592 3.405290 4.289117 3.858642 8 C 2.491012 3.405291 3.011352 4.090728 2.810657 9 H 2.799216 3.858642 2.810657 3.848576 2.235233 10 H 3.480723 4.289117 4.090728 5.169685 3.848576 11 C 3.399721 4.026943 3.119381 3.572032 2.998138 12 H 3.155601 3.504593 3.029317 3.293406 3.273398 13 H 3.908556 4.602892 3.251039 3.518820 2.912101 14 C 3.674979 4.399962 3.705036 4.429619 3.457726 15 H 4.356468 5.211748 4.262301 5.042540 3.757760 16 H 3.694639 4.271137 4.093326 4.884500 4.042420 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097181 1.081075 0.000000 10 H 2.127273 2.479210 1.079960 1.804463 0.000000 11 C 3.675429 4.400641 3.705431 3.457775 4.430204 12 H 3.695399 4.272225 4.093970 4.042633 4.885373 13 H 4.356959 5.212428 4.262606 3.757733 5.042926 14 C 3.399674 4.027073 3.119496 2.998045 3.572440 15 H 3.908221 4.602645 3.250791 2.911772 3.518762 16 H 3.155394 3.504581 3.029488 3.273393 3.294041 11 12 13 14 15 11 C 0.000000 12 H 1.081911 0.000000 13 H 1.081050 1.804194 0.000000 14 C 1.327596 2.124282 2.125855 0.000000 15 H 2.125856 3.099751 2.523804 1.081050 0.000000 16 H 2.124283 2.517366 3.099751 1.081912 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): 3.9842818 2.3928762 1.7389093 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4680490663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000384 -0.000001 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724861030159E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.57D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495260 0.000001419 0.000090102 2 1 -0.000049996 -0.000000116 0.000015291 3 6 -0.000392556 -0.000003171 0.000030179 4 1 -0.000035526 -0.000000464 0.000004824 5 1 -0.000025404 0.000000098 -0.000004796 6 6 -0.000495286 0.000002244 0.000090246 7 1 -0.000050034 0.000000483 0.000015356 8 6 -0.000391968 0.000006234 0.000029992 9 1 -0.000025318 0.000000105 -0.000004873 10 1 -0.000035477 0.000000741 0.000004826 11 6 0.000852463 0.000036256 -0.000116328 12 1 0.000045073 -0.000025621 0.000067599 13 1 0.000100765 -0.000025305 -0.000086784 14 6 0.000852280 -0.000042719 -0.000116419 15 1 0.000100967 0.000024601 -0.000086797 16 1 0.000045278 0.000025216 0.000067583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852463 RMS 0.000221750 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036620168 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 7.57575 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370855 0.739113 -0.250552 2 1 0 -1.915116 1.191927 -1.085026 3 6 0 -0.770965 1.508274 0.661757 4 1 0 -0.789512 2.587533 0.627305 5 1 0 -0.216931 1.118037 1.504082 6 6 0 -1.376388 -0.729087 -0.250621 7 1 0 -1.924217 -1.177707 -1.085027 8 6 0 -0.782117 -1.502835 0.661486 9 1 0 -0.224979 -1.116865 1.503729 10 1 0 -0.808802 -2.581921 0.626933 11 6 0 2.055445 0.656401 -0.427002 12 1 0 1.604972 1.253236 -1.209044 13 1 0 2.502510 1.252550 0.356299 14 6 0 2.050361 -0.671156 -0.427402 15 1 0 2.492845 -1.271185 0.355537 16 1 0 1.595330 -1.264052 -1.209802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094353 0.000000 3 C 1.335584 2.111968 0.000000 4 H 2.127263 2.479270 1.079969 0.000000 5 H 2.133978 3.097220 1.081086 1.804440 0.000000 6 C 1.468211 2.162581 2.490935 3.480682 2.799141 7 H 2.162581 2.369652 3.405251 4.289134 3.858594 8 C 2.490935 3.405251 3.011129 4.090518 2.810404 9 H 2.799141 3.858593 2.810404 3.848296 2.234917 10 H 3.480683 4.289134 4.090518 5.169490 3.848297 11 C 3.431837 4.060189 3.146375 3.596472 3.017595 12 H 3.168372 3.522805 3.034801 3.299406 3.270881 13 H 3.954092 4.647204 3.297626 3.562728 2.954802 14 C 3.704708 4.430413 3.727743 4.449308 3.474544 15 H 4.397366 5.250930 4.297862 5.073208 3.790834 16 H 3.705548 4.286097 4.097301 4.888470 4.040272 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479269 1.079969 1.804441 0.000000 11 C 3.705154 4.431101 3.728118 3.474554 4.449879 12 H 3.706304 4.287195 4.097927 4.040451 4.889330 13 H 4.397850 5.251617 4.298146 3.790768 5.073578 14 C 3.431795 4.060337 3.146475 3.017466 3.596868 15 H 3.953766 4.646978 3.297370 2.954442 3.562662 16 H 3.168173 3.522817 3.034962 3.270847 3.300034 11 12 13 14 15 11 C 0.000000 12 H 1.082002 0.000000 13 H 1.081120 1.804404 0.000000 14 C 1.327567 2.124293 2.125858 0.000000 15 H 2.125859 3.099828 2.523754 1.081120 0.000000 16 H 2.124294 2.517307 3.099828 1.082002 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): 3.9881256 2.3530629 1.7171934 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2222533011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000401 -0.000001 -0.000046 Rot= 1.000000 -0.000001 -0.000151 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723674263845E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.52D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.14D-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 -0.000446476 0.000003675 0.000084565 2 1 -0.000046969 -0.000000638 0.000017789 3 6 -0.000312806 -0.000004549 -0.000002924 4 1 -0.000028187 -0.000000499 0.000001754 5 1 -0.000017854 0.000000735 -0.000010809 6 6 -0.000446591 -0.000000402 0.000084768 7 1 -0.000047011 0.000000989 0.000017885 8 6 -0.000312252 0.000007024 -0.000003130 9 1 -0.000017776 -0.000000595 -0.000010916 10 1 -0.000028151 0.000000723 0.000001763 11 6 0.000727737 0.000056478 -0.000077420 12 1 0.000046378 -0.000038997 0.000099416 13 1 0.000077800 -0.000038852 -0.000112319 14 6 0.000727379 -0.000061994 -0.000077506 15 1 0.000078100 0.000038344 -0.000112324 16 1 0.000046679 0.000038561 0.000099409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727737 RMS 0.000191555 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064322737 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26113 NET REACTION COORDINATE UP TO THIS POINT = 7.83687 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383132 0.739162 -0.248243 2 1 0 -1.931669 1.192007 -1.079911 3 6 0 -0.779041 1.508219 0.661341 4 1 0 -0.798233 2.587494 0.627428 5 1 0 -0.220481 1.117940 1.500676 6 6 0 -1.388670 -0.729045 -0.248307 7 1 0 -1.940799 -1.177666 -1.079887 8 6 0 -0.790178 -1.502718 0.661064 9 1 0 -0.228487 -1.116736 1.500298 10 1 0 -0.817514 -2.581814 0.627059 11 6 0 2.074932 0.656315 -0.428760 12 1 0 1.604142 1.253185 -1.198894 13 1 0 2.542391 1.252387 0.342737 14 6 0 2.069850 -0.671218 -0.429162 15 1 0 2.532731 -1.271319 0.341972 16 1 0 1.594505 -1.263999 -1.199655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 C 1.335559 2.111989 0.000000 4 H 2.127260 2.479328 1.079978 0.000000 5 H 2.133998 3.097270 1.081107 1.804425 0.000000 6 C 1.468218 2.162604 2.490875 3.480655 2.799100 7 H 2.162604 2.369690 3.405222 4.289150 3.858576 8 C 2.490876 3.405222 3.010958 4.090358 2.810222 9 H 2.799100 3.858575 2.810223 3.848095 2.234690 10 H 3.480655 4.289150 4.090358 5.169344 3.848095 11 C 3.463763 4.094363 3.171627 3.619400 3.033931 12 H 3.176753 3.538341 3.033987 3.299581 3.261168 13 H 4.002798 4.695188 3.346472 3.608785 2.998726 14 C 3.734299 4.461753 3.749043 4.467828 3.488693 15 H 4.441213 5.293448 4.335397 5.105610 3.825092 16 H 3.712703 4.298861 4.096611 4.888499 4.032319 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111990 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804426 0.000000 11 C 3.734745 4.462460 3.749399 3.488655 4.468387 12 H 3.713458 4.299978 4.097220 4.032455 4.889350 13 H 4.441694 5.294149 4.335661 3.824979 5.105968 14 C 3.463728 4.094539 3.171711 3.033754 3.619787 15 H 4.002484 4.694990 3.346206 2.998324 3.608714 16 H 3.176565 3.538386 3.034135 3.261094 3.300205 11 12 13 14 15 11 C 0.000000 12 H 1.082129 0.000000 13 H 1.081216 1.804699 0.000000 14 C 1.327543 2.124311 2.125883 0.000000 15 H 2.125884 3.099946 2.523725 1.081216 0.000000 16 H 2.124312 2.517203 3.099946 1.082129 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): 3.9933386 2.3154520 1.6962250 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9912129785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000414 -0.000002 -0.000046 Rot= 1.000000 -0.000001 -0.000193 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722631047668E-01 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404132 0.000007112 0.000080957 2 1 -0.000043518 -0.000001342 0.000020956 3 6 -0.000248958 -0.000007834 -0.000031463 4 1 -0.000022301 -0.000000682 -0.000000660 5 1 -0.000012505 0.000001427 -0.000016935 6 6 -0.000404345 -0.000004194 0.000081234 7 1 -0.000043558 0.000001679 0.000021100 8 6 -0.000248412 0.000009853 -0.000031699 9 1 -0.000012440 -0.000001338 -0.000017089 10 1 -0.000022274 0.000000864 -0.000000643 11 6 0.000624901 0.000085552 -0.000045043 12 1 0.000057611 -0.000058410 0.000141888 13 1 0.000048562 -0.000058476 -0.000149687 14 6 0.000624305 -0.000090287 -0.000045130 15 1 0.000049009 0.000058219 -0.000149680 16 1 0.000058056 0.000057859 0.000141894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624901 RMS 0.000169702 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 = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.105959105 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 8.09796 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395633 0.739212 -0.245874 2 1 0 -1.949498 1.192083 -1.074006 3 6 0 -0.786131 1.508181 0.660139 4 1 0 -0.805940 2.587470 0.626740 5 1 0 -0.222045 1.117868 1.495792 6 6 0 -1.401179 -0.729002 -0.245929 7 1 0 -1.958671 -1.177612 -1.073948 8 6 0 -0.797251 -1.502624 0.659856 9 1 0 -0.229999 -1.116647 1.495380 10 1 0 -0.825217 -2.581730 0.626377 11 6 0 2.093641 0.656234 -0.429789 12 1 0 1.598817 1.253125 -1.184929 13 1 0 2.585237 1.252224 0.326797 14 6 0 2.088561 -0.671279 -0.430194 15 1 0 2.575581 -1.271474 0.326028 16 1 0 1.589184 -1.263906 -1.185693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094377 0.000000 3 C 1.335539 2.112013 0.000000 4 H 2.127264 2.479389 1.079988 0.000000 5 H 2.134031 3.097332 1.081135 1.804416 0.000000 6 C 1.468224 2.162621 2.490829 3.480639 2.799085 7 H 2.162621 2.369713 3.405201 4.289169 3.858583 8 C 2.490830 3.405201 3.010825 4.090238 2.810094 9 H 2.799085 3.858582 2.810095 3.847951 2.234529 10 H 3.480639 4.289169 4.090237 5.169237 3.847951 11 C 3.495102 4.129058 3.194815 3.640535 3.046862 12 H 3.180041 3.550574 3.026104 3.293247 3.243470 13 H 4.054437 4.746545 3.397462 3.656901 3.043917 14 C 3.763385 4.493610 3.768650 4.484940 3.499910 15 H 4.487813 5.339059 4.374839 5.139705 3.860572 16 H 3.715491 4.308901 4.090683 4.884121 4.017930 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335540 2.112014 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804417 0.000000 11 C 3.763834 4.494348 3.768985 3.499813 4.485491 12 H 3.716251 4.310049 4.091274 4.018015 4.884965 13 H 4.488294 5.339783 4.375082 3.860401 5.140054 14 C 3.495078 4.129271 3.194879 3.046623 3.640916 15 H 4.054137 4.746386 3.397185 3.043458 3.656830 16 H 3.179866 3.550663 3.026237 3.243342 3.293872 11 12 13 14 15 11 C 0.000000 12 H 1.082296 0.000000 13 H 1.081339 1.805087 0.000000 14 C 1.327522 2.124336 2.125931 0.000000 15 H 2.125932 3.100106 2.523717 1.081339 0.000000 16 H 2.124336 2.517049 3.100106 1.082296 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): 4.0000392 2.2803817 1.6762184 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7782223884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000422 -0.000002 -0.000044 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) = 0.721694320091E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.42D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367924 0.000011508 0.000079242 2 1 -0.000039758 -0.000002195 0.000024674 3 6 -0.000199073 -0.000012544 -0.000056181 4 1 -0.000017654 -0.000000968 -0.000002566 5 1 -0.000009096 0.000002180 -0.000023074 6 6 -0.000368249 -0.000008917 0.000079619 7 1 -0.000039786 0.000002523 0.000024888 8 6 -0.000198508 0.000014228 -0.000056468 9 1 -0.000009052 -0.000002134 -0.000023297 10 1 -0.000017635 0.000001120 -0.000002538 11 6 0.000541666 0.000124167 -0.000018349 12 1 0.000080911 -0.000084321 0.000194925 13 1 0.000010600 -0.000084620 -0.000198698 14 6 0.000540765 -0.000128270 -0.000018448 15 1 0.000011244 0.000084687 -0.000198674 16 1 0.000081549 0.000083556 0.000194946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541666 RMS 0.000157521 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 = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169354323 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 8.35903 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408172 0.739260 -0.243480 2 1 0 -1.968282 1.192156 -1.067408 3 6 0 -0.792201 1.508154 0.658190 4 1 0 -0.812607 2.587459 0.625289 5 1 0 -0.221720 1.117815 1.489523 6 6 0 -1.413730 -0.728958 -0.243524 7 1 0 -1.977514 -1.177550 -1.067301 8 6 0 -0.803302 -1.502549 0.657898 9 1 0 -0.229608 -1.116590 1.489066 10 1 0 -0.831885 -2.581666 0.624935 11 6 0 2.111368 0.656158 -0.430095 12 1 0 1.589033 1.253054 -1.166764 13 1 0 2.630589 1.252063 0.308085 14 6 0 2.106291 -0.671337 -0.430501 15 1 0 2.620937 -1.271648 0.307315 16 1 0 1.579404 -1.263770 -1.167531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094392 0.000000 3 C 1.335525 2.112039 0.000000 4 H 2.127274 2.479450 1.079999 0.000000 5 H 2.134074 3.097402 1.081170 1.804412 0.000000 6 C 1.468229 2.162635 2.490795 3.480633 2.799091 7 H 2.162636 2.369724 3.405186 4.289191 3.858609 8 C 2.490795 3.405187 3.010724 4.090149 2.810008 9 H 2.799091 3.858608 2.810009 3.847854 2.234419 10 H 3.480633 4.289191 4.090148 5.169161 3.847853 11 C 3.525463 4.163773 3.215739 3.659698 3.056365 12 H 3.177998 3.559223 3.010948 3.280239 3.217605 13 H 4.108379 4.800540 3.450167 3.706684 3.090225 14 C 3.791597 4.525527 3.786381 4.500490 3.508161 15 H 4.536611 5.387125 4.415872 5.175233 3.897159 16 H 3.713706 4.315979 4.079379 4.875232 3.996991 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112040 0.000000 9 H 2.134074 3.097403 1.081171 0.000000 10 H 2.127274 2.479451 1.079999 1.804413 0.000000 11 C 3.792054 4.526309 3.786694 3.507988 4.501037 12 H 3.714476 4.317173 4.079952 3.997011 4.876075 13 H 4.537096 5.387887 4.416092 3.896917 5.175578 14 C 3.525455 4.164040 3.215783 3.056045 3.660079 15 H 4.108099 4.800435 3.449875 3.089690 3.706617 16 H 3.177840 3.559374 3.011062 3.217404 3.280869 11 12 13 14 15 11 C 0.000000 12 H 1.082497 0.000000 13 H 1.081483 1.805553 0.000000 14 C 1.327504 2.124363 2.125998 0.000000 15 H 2.125998 3.100299 2.523730 1.081483 0.000000 16 H 2.124364 2.516843 3.100299 1.082498 1.805553 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082505 2.2480816 1.6573465 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5857655401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000422 -0.000002 -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) = 0.720831600985E-01 A.U. after 11 cycles NFock= 10 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=1.25D-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 -0.000337486 0.000016264 0.000078896 2 1 -0.000035929 -0.000003091 0.000028507 3 6 -0.000161294 -0.000017847 -0.000077066 4 1 -0.000014068 -0.000001289 -0.000004063 5 1 -0.000007220 0.000002924 -0.000028778 6 6 -0.000337948 -0.000013977 0.000079408 7 1 -0.000035944 0.000003420 0.000028822 8 6 -0.000160681 0.000019304 -0.000077431 9 1 -0.000007200 -0.000002915 -0.000029103 10 1 -0.000014061 0.000001420 -0.000004017 11 6 0.000475789 0.000170020 0.000003212 12 1 0.000116414 -0.000115172 0.000254191 13 1 -0.000036536 -0.000115710 -0.000254972 14 6 0.000474534 -0.000173622 0.000003093 15 1 -0.000035657 0.000116174 -0.000254929 16 1 0.000117286 0.000114096 0.000254231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475789 RMS 0.000155790 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 = 0.000000390 at pt 19 Maximum DWI gradient std dev = 0.248011877 at pt 183 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26108 NET REACTION COORDINATE UP TO THIS POINT = 8.62011 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420575 0.739309 -0.241095 2 1 0 -1.987625 1.192228 -1.060269 3 6 0 -0.797320 1.508137 0.655595 4 1 0 -0.818303 2.587457 0.623179 5 1 0 -0.219795 1.117778 1.482092 6 6 0 -1.426153 -0.728915 -0.241121 7 1 0 -1.996944 -1.177480 -1.060095 8 6 0 -0.808400 -1.502492 0.655292 9 1 0 -0.227592 -1.116562 1.481571 10 1 0 -0.837589 -2.581619 0.622839 11 6 0 2.128023 0.656087 -0.429749 12 1 0 1.575406 1.252971 -1.144326 13 1 0 2.677641 1.251906 0.286382 14 6 0 2.122947 -0.671392 -0.430156 15 1 0 2.667992 -1.271836 0.285609 16 1 0 1.565782 -1.263595 -1.145095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094408 0.000000 3 C 1.335514 2.112064 0.000000 4 H 2.127287 2.479511 1.080010 0.000000 5 H 2.134124 3.097478 1.081209 1.804412 0.000000 6 C 1.468234 2.162647 2.490770 3.480635 2.799114 7 H 2.162647 2.369727 3.405177 4.289214 3.858650 8 C 2.490770 3.405178 3.010650 4.090087 2.809959 9 H 2.799114 3.858649 2.809959 3.847796 2.234353 10 H 3.480635 4.289215 4.090086 5.169113 3.847795 11 C 3.554583 4.198043 3.234439 3.676912 3.062767 12 H 3.171052 3.564540 2.989089 3.261099 3.184194 13 H 4.163696 4.856104 3.503902 3.757493 3.137331 14 C 3.818687 4.557075 3.802258 4.514484 3.513724 15 H 4.586774 5.436706 4.457974 5.211751 3.934608 16 H 3.707717 4.320297 4.063157 4.862228 3.970055 6 7 8 9 10 6 C 0.000000 7 H 1.094409 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.134124 3.097479 1.081211 0.000000 10 H 2.127287 2.479512 1.080010 1.804414 0.000000 11 C 3.819159 4.557922 3.802546 3.513453 4.515035 12 H 3.708504 4.321558 4.063709 3.969990 4.863075 13 H 4.587270 5.437524 4.458171 3.934272 5.212098 14 C 3.554597 4.198387 3.234459 3.062338 3.677301 15 H 4.163440 4.856073 3.503594 3.136693 3.757440 16 H 3.170919 3.564779 2.989182 3.183894 3.261743 11 12 13 14 15 11 C 0.000000 12 H 1.082717 0.000000 13 H 1.081631 1.806059 0.000000 14 C 1.327488 2.124385 2.126073 0.000000 15 H 2.126074 3.100501 2.523761 1.081631 0.000000 16 H 2.124386 2.516585 3.100501 1.082718 1.806059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178715 2.2185436 1.6396700 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4144484477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000416 -0.000002 -0.000038 Rot= 1.000000 -0.000001 -0.000310 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720016822742E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.33D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.21D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312314 0.000020568 0.000079078 2 1 -0.000032344 -0.000003877 0.000031807 3 6 -0.000133813 -0.000022703 -0.000093511 4 1 -0.000011398 -0.000001571 -0.000005202 5 1 -0.000006382 0.000003546 -0.000033382 6 6 -0.000312923 -0.000018580 0.000079771 7 1 -0.000032323 0.000004222 0.000032261 8 6 -0.000133146 0.000024041 -0.000093979 9 1 -0.000006411 -0.000003578 -0.000033846 10 1 -0.000011393 0.000001692 -0.000005140 11 6 0.000424987 0.000217500 0.000019899 12 1 0.000161031 -0.000147145 0.000311185 13 1 -0.000090107 -0.000147955 -0.000309998 14 6 0.000423374 -0.000220714 0.000019756 15 1 -0.000088983 0.000148868 -0.000309938 16 1 0.000162144 0.000145688 0.000311239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424987 RMS 0.000162515 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 = 0.000000560 at pt 19 Maximum DWI gradient std dev = 0.332761010 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.88123 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432733 0.739356 -0.238736 2 1 0 -2.007160 1.192297 -1.052763 3 6 0 -0.801666 1.508129 0.652506 4 1 0 -0.823198 2.587465 0.620554 5 1 0 -0.216706 1.117758 1.473807 6 6 0 -1.438339 -0.728872 -0.238740 7 1 0 -2.016590 -1.177408 -1.052501 8 6 0 -0.812721 -1.502449 0.652188 9 1 0 -0.224391 -1.116560 1.473203 10 1 0 -0.842499 -2.581588 0.620234 11 6 0 2.143680 0.656020 -0.428883 12 1 0 1.559067 1.252874 -1.117896 13 1 0 2.725413 1.251755 0.261694 14 6 0 2.138607 -0.671444 -0.429291 15 1 0 2.715768 -1.272033 0.260917 16 1 0 1.549448 -1.263388 -1.118668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094423 0.000000 3 C 1.335504 2.112086 0.000000 4 H 2.127303 2.479566 1.080023 0.000000 5 H 2.134178 3.097554 1.081251 1.804415 0.000000 6 C 1.468239 2.162657 2.490753 3.480643 2.799152 7 H 2.162657 2.369723 3.405172 4.289238 3.858704 8 C 2.490753 3.405172 3.010599 4.090049 2.809942 9 H 2.799152 3.858703 2.809944 3.847776 2.234331 10 H 3.480643 4.289238 4.090049 5.169089 3.847774 11 C 3.582434 4.231583 3.251239 3.692446 3.066733 12 H 3.160299 3.567336 2.961847 3.237055 3.144606 13 H 4.219379 4.912085 3.557913 3.808614 3.184844 14 C 3.844624 4.587987 3.816546 4.527134 3.517175 15 H 4.637392 5.486777 4.500554 5.248747 3.972607 16 H 3.698469 4.322522 4.043032 4.845969 3.938284 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112088 0.000000 9 H 2.134179 3.097556 1.081253 0.000000 10 H 2.127303 2.479567 1.080023 1.804417 0.000000 11 C 3.845119 4.588921 3.816806 3.516779 4.527694 12 H 3.699280 4.323871 4.043560 3.938113 4.846825 13 H 4.637903 5.487670 4.500724 3.972155 5.249102 14 C 3.582478 4.232026 3.251231 3.066166 3.692851 15 H 4.219157 4.912151 3.557586 3.184077 3.808583 16 H 3.160198 3.567688 2.961913 3.144179 3.237722 11 12 13 14 15 11 C 0.000000 12 H 1.082934 0.000000 13 H 1.081762 1.806552 0.000000 14 C 1.327473 2.124392 2.126146 0.000000 15 H 2.126146 3.100683 2.523807 1.081763 0.000000 16 H 2.124392 2.516280 3.100684 1.082934 1.806552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286836 2.1914553 1.6230941 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2623599831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000406 -0.000001 -0.000035 Rot= 1.000000 -0.000001 -0.000333 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719232308764E-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=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.96D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.30D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291577 0.000023741 0.000078966 2 1 -0.000029217 -0.000004431 0.000034019 3 6 -0.000115073 -0.000026268 -0.000104695 4 1 -0.000009527 -0.000001756 -0.000005994 5 1 -0.000006170 0.000003950 -0.000036317 6 6 -0.000292339 -0.000022026 0.000079863 7 1 -0.000029167 0.000004798 0.000034626 8 6 -0.000114345 0.000027558 -0.000105284 9 1 -0.000006241 -0.000004020 -0.000036931 10 1 -0.000009529 0.000001873 -0.000005910 11 6 0.000386992 0.000259602 0.000031758 12 1 0.000208974 -0.000175459 0.000356285 13 1 -0.000144746 -0.000176635 -0.000354192 14 6 0.000385076 -0.000262525 0.000031585 15 1 -0.000143407 0.000178002 -0.000354121 16 1 0.000210296 0.000173596 0.000356344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386992 RMS 0.000172932 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 = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.419762539 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432368 0.739356 -0.238860 2 1 0 -2.006490 1.192297 -1.053054 3 6 0 -0.801615 1.508127 0.652558 4 1 0 -0.823120 2.587463 0.620595 5 1 0 -0.216986 1.117757 1.474047 6 6 0 -1.437973 -0.728874 -0.238865 7 1 0 -2.015916 -1.177412 -1.052793 8 6 0 -0.812672 -1.502447 0.652241 9 1 0 -0.224676 -1.116557 1.473444 10 1 0 -0.842421 -2.581587 0.620274 11 6 0 2.143290 0.656022 -0.428819 12 1 0 1.557718 1.252857 -1.115836 13 1 0 2.725984 1.251745 0.259748 14 6 0 2.138217 -0.671443 -0.429227 15 1 0 2.716340 -1.272026 0.258971 16 1 0 1.548100 -1.263363 -1.116608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094387 0.000000 3 C 1.335472 2.112009 0.000000 4 H 2.127286 2.479506 1.080024 0.000000 5 H 2.134102 3.097437 1.081214 1.804388 0.000000 6 C 1.468241 2.162641 2.490735 3.480634 2.799093 7 H 2.162640 2.369728 3.405124 4.289204 3.858610 8 C 2.490736 3.405125 3.010594 4.090046 2.809924 9 H 2.799093 3.858609 2.809925 3.847759 2.234327 10 H 3.480634 4.289206 4.090045 5.169087 3.847758 11 C 3.581670 4.230595 3.250835 3.692063 3.066758 12 H 3.158067 3.565275 2.959533 3.234927 3.142502 13 H 4.219366 4.911547 3.558650 3.809265 3.186464 14 C 3.843914 4.587077 3.816202 4.526822 3.517196 15 H 4.637377 5.486293 4.501130 5.249210 3.973898 16 H 3.696554 4.320811 4.041320 4.844525 3.936591 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097437 1.081215 0.000000 10 H 2.127286 2.479506 1.080024 1.804390 0.000000 11 C 3.844407 4.588008 3.816463 3.516803 4.527381 12 H 3.697364 4.322157 4.041849 3.936422 4.845380 13 H 4.637889 5.487184 4.501301 3.973450 5.249565 14 C 3.581713 4.231035 3.250828 3.066194 3.692466 15 H 4.219143 4.911611 3.558325 3.185700 3.809234 16 H 3.157965 3.565623 2.959599 3.142078 3.235594 11 12 13 14 15 11 C 0.000000 12 H 1.082173 0.000000 13 H 1.080992 1.804738 0.000000 14 C 1.327475 2.123992 2.125749 0.000000 15 H 2.125749 3.099602 2.523789 1.080992 0.000000 16 H 2.123993 2.516238 3.099603 1.082174 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): 4.0288896 2.1922310 1.6234889 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2736542284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719217485908E-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 -0.000306161 0.000001257 0.000059210 2 1 -0.000041611 0.000000131 0.000016264 3 6 -0.000104335 -0.000000113 -0.000083495 4 1 -0.000009885 0.000000026 -0.000006056 5 1 0.000007186 -0.000000001 -0.000018355 6 6 -0.000306937 0.000001005 0.000059865 7 1 -0.000041880 0.000000172 0.000016482 8 6 -0.000103666 0.000000955 -0.000083901 9 1 0.000007452 -0.000000042 -0.000018557 10 1 -0.000009927 0.000000052 -0.000006007 11 6 0.000389187 -0.000001155 0.000027720 12 1 -0.000037601 -0.000000642 0.000063614 13 1 0.000103252 -0.000000732 -0.000059024 14 6 0.000389244 -0.000001790 0.000027668 15 1 0.000103265 -0.000000017 -0.000059033 16 1 -0.000037584 0.000000894 0.000063606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389244 RMS 0.000109876 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 = 0.0007627353 Magnitude of analytic gradient = 0.0007612426 Magnitude of difference = 0.0000048329 Angle between gradients (degrees)= 0.3456 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000896 at pt 63 Maximum DWI gradient std dev = 0.692509110 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.14239 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444631 0.739404 -0.236417 2 1 0 -2.026599 1.192364 -1.045080 3 6 0 -0.805512 1.508130 0.649095 4 1 0 -0.827556 2.587482 0.617575 5 1 0 -0.213001 1.117759 1.465021 6 6 0 -1.450272 -0.728832 -0.236392 7 1 0 -2.036173 -1.177333 -1.044701 8 6 0 -0.816539 -1.502418 0.648759 9 1 0 -0.220546 -1.116583 1.464310 10 1 0 -0.846882 -2.581570 0.617282 11 6 0 2.158595 0.655956 -0.427655 12 1 0 1.541520 1.252765 -1.088076 13 1 0 2.772919 1.251613 0.234292 14 6 0 2.153524 -0.671493 -0.428066 15 1 0 2.763280 -1.272235 0.233510 16 1 0 1.531908 -1.263162 -1.088854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094438 0.000000 3 C 1.335494 2.112105 0.000000 4 H 2.127318 2.479613 1.080037 0.000000 5 H 2.134235 3.097630 1.081293 1.804420 0.000000 6 C 1.468246 2.162665 2.490743 3.480657 2.799204 7 H 2.162666 2.369716 3.405170 4.289260 3.858770 8 C 2.490744 3.405171 3.010569 4.090035 2.809959 9 H 2.799204 3.858769 2.809961 3.847794 2.234355 10 H 3.480657 4.289261 4.090034 5.169089 3.847792 11 C 3.609262 4.264363 3.266729 3.706804 3.069193 12 H 3.147373 3.568888 2.931132 3.209866 3.100786 13 H 4.274536 4.967462 3.611514 3.859388 3.232387 14 C 3.869636 4.618235 3.829743 4.538846 3.519324 15 H 4.687647 5.536423 4.543063 5.285738 4.010852 16 H 3.687371 4.323713 4.020455 4.827674 3.903302 6 7 8 9 10 6 C 0.000000 7 H 1.094439 0.000000 8 C 1.335495 2.112107 0.000000 9 H 2.134236 3.097633 1.081296 0.000000 10 H 2.127318 2.479614 1.080037 1.804423 0.000000 11 C 3.870160 4.619283 3.829970 3.518769 4.539423 12 H 3.688212 4.325176 4.020954 3.902993 4.828544 13 H 4.688182 5.537416 4.543202 4.010253 5.286108 14 C 3.609346 4.264936 3.266690 3.068452 3.707234 15 H 4.274356 4.967653 3.611166 3.231456 3.859392 16 H 3.147316 3.569387 2.931168 3.100198 3.210567 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.081839 1.806933 0.000000 14 C 1.327459 2.124366 2.126195 0.000000 15 H 2.126195 3.100793 2.523867 1.081839 0.000000 16 H 2.124367 2.515945 3.100793 1.083106 1.806933 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403778 2.1662129 1.6073662 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1251297344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.718469171975E-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=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000273864 0.000025763 0.000078257 2 1 -0.000026426 -0.000004745 0.000035036 3 6 -0.000103971 -0.000028488 -0.000110228 4 1 -0.000008355 -0.000001856 -0.000006431 5 1 -0.000006497 0.000004139 -0.000037517 6 6 -0.000274792 -0.000024330 0.000079414 7 1 -0.000026335 0.000005149 0.000035835 8 6 -0.000103179 0.000029815 -0.000110964 9 1 -0.000006623 -0.000004252 -0.000038317 10 1 -0.000008364 0.000001976 -0.000006319 11 6 0.000359512 0.000283811 0.000038617 12 1 0.000246226 -0.000191478 0.000374601 13 1 -0.000186949 -0.000193176 -0.000372552 14 6 0.000357452 -0.000286521 0.000038412 15 1 -0.000185493 0.000194897 -0.000372488 16 1 0.000247657 0.000189296 0.000374645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374645 RMS 0.000179058 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 = 0.000000883 at pt 24 Maximum DWI gradient std dev = 0.461866060 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444192 0.739403 -0.236576 2 1 0 -2.025782 1.192364 -1.045457 3 6 0 -0.805467 1.508128 0.649170 4 1 0 -0.827482 2.587481 0.617637 5 1 0 -0.213361 1.117758 1.465340 6 6 0 -1.449831 -0.728834 -0.236551 7 1 0 -2.035351 -1.177339 -1.045081 8 6 0 -0.816495 -1.502416 0.648835 9 1 0 -0.220912 -1.116579 1.464631 10 1 0 -0.846806 -2.581569 0.617343 11 6 0 2.158141 0.655959 -0.427583 12 1 0 1.540128 1.252746 -1.085782 13 1 0 2.773412 1.251601 0.232120 14 6 0 2.153071 -0.671492 -0.427994 15 1 0 2.763772 -1.272225 0.231338 16 1 0 1.530517 -1.263134 -1.086560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094399 0.000000 3 C 1.335460 2.112021 0.000000 4 H 2.127299 2.479547 1.080038 0.000000 5 H 2.134154 3.097504 1.081254 1.804392 0.000000 6 C 1.468248 2.162648 2.490724 3.480647 2.799141 7 H 2.162648 2.369722 3.405118 4.289224 3.858669 8 C 2.490724 3.405119 3.010564 4.090031 2.809940 9 H 2.799141 3.858668 2.809941 3.847777 2.234350 10 H 3.480647 4.289225 4.090030 5.169086 3.847775 11 C 3.608358 4.263181 3.266277 3.706374 3.069273 12 H 3.144970 3.566649 2.928668 3.207605 3.098575 13 H 4.274366 4.966686 3.612217 3.860005 3.234124 14 C 3.868794 4.617145 3.829357 4.538496 3.519393 15 H 4.687489 5.535723 4.543613 5.286177 4.012244 16 H 3.685311 4.321854 4.018641 4.826146 3.901532 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112021 0.000000 9 H 2.134153 3.097505 1.081255 0.000000 10 H 2.127299 2.479547 1.080038 1.804394 0.000000 11 C 3.869317 4.618188 3.829585 3.518844 4.539071 12 H 3.686151 4.323311 4.019141 3.901228 4.827014 13 H 4.688023 5.536712 4.543753 4.011650 5.286546 14 C 3.608440 4.263749 3.266239 3.068539 3.706803 15 H 4.274184 4.966873 3.611870 3.233199 3.860008 16 H 3.144912 3.567141 2.928706 3.097993 3.208305 11 12 13 14 15 11 C 0.000000 12 H 1.082276 0.000000 13 H 1.080997 1.804953 0.000000 14 C 1.327460 2.123930 2.125760 0.000000 15 H 2.125761 3.099611 2.523844 1.080997 0.000000 16 H 2.123931 2.515899 3.099612 1.082277 1.804953 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405598 2.1670932 1.6078252 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1377083081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718451701886E-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 -0.000290286 0.000001239 0.000056667 2 1 -0.000039879 0.000000116 0.000016015 3 6 -0.000091832 0.000000078 -0.000086631 4 1 -0.000008708 0.000000043 -0.000006428 5 1 0.000007726 0.000000051 -0.000018495 6 6 -0.000291271 0.000000901 0.000057498 7 1 -0.000040213 0.000000175 0.000016291 8 6 -0.000091074 0.000000668 -0.000087121 9 1 0.000008048 -0.000000098 -0.000018746 10 1 -0.000008768 0.000000026 -0.000006365 11 6 0.000361958 -0.000000854 0.000033320 12 1 -0.000037670 -0.000000800 0.000068686 13 1 0.000098779 -0.000000855 -0.000063291 14 6 0.000362039 -0.000001883 0.000033232 15 1 0.000098797 0.000000144 -0.000063305 16 1 -0.000037647 0.000001049 0.000068671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362039 RMS 0.000103716 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 = 0.0007207702 Magnitude of analytic gradient = 0.0007185662 Magnitude of difference = 0.0000063736 Angle between gradients (degrees)= 0.4761 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000997 at pt 90 Maximum DWI gradient std dev = 0.765242392 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 9.40359 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456304 0.739451 -0.234127 2 1 0 -2.045755 1.192429 -1.037360 3 6 0 -0.809136 1.508140 0.645538 4 1 0 -0.831644 2.587509 0.614407 5 1 0 -0.209181 1.117781 1.456066 6 6 0 -1.461991 -0.728793 -0.234063 7 1 0 -2.055515 -1.177259 -1.036830 8 6 0 -0.820129 -1.502398 0.645180 9 1 0 -0.216549 -1.116629 1.455218 10 1 0 -0.851004 -2.581564 0.614149 11 6 0 2.173078 0.655895 -0.426252 12 1 0 1.524021 1.252646 -1.055600 13 1 0 2.819535 1.251476 0.204525 14 6 0 2.168012 -0.671540 -0.426668 15 1 0 2.809904 -1.272435 0.203733 16 1 0 1.514420 -1.262927 -1.056388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094452 0.000000 3 C 1.335485 2.112118 0.000000 4 H 2.127330 2.479647 1.080053 0.000000 5 H 2.134292 3.097700 1.081333 1.804425 0.000000 6 C 1.468254 2.162674 2.490740 3.480675 2.799269 7 H 2.162675 2.369708 3.405171 4.289280 3.858846 8 C 2.490740 3.405171 3.010558 4.090040 2.810006 9 H 2.799269 3.858845 2.810009 3.847849 2.234423 10 H 3.480675 4.289281 4.090038 5.169109 3.847846 11 C 3.635424 4.296495 3.281563 3.720546 3.071094 12 H 3.133771 3.570330 2.898752 3.181185 3.054610 13 H 4.328670 5.021634 3.664372 3.909488 3.279840 14 C 3.894051 4.647920 3.842400 4.550075 3.520995 15 H 4.737080 5.585095 4.585219 5.322470 4.049240 16 H 3.675708 4.324810 3.996783 4.808475 3.866652 6 7 8 9 10 6 C 0.000000 7 H 1.094453 0.000000 8 C 1.335485 2.112121 0.000000 9 H 2.134294 3.097705 1.081336 0.000000 10 H 2.127330 2.479648 1.080053 1.804429 0.000000 11 C 3.894615 4.649114 3.842588 3.520240 4.550676 12 H 3.676586 4.326415 3.997244 3.866168 4.809363 13 H 4.737646 5.586218 4.585320 4.048452 5.322861 14 C 3.635560 4.297236 3.281489 3.070135 3.721015 15 H 4.328544 5.021988 3.664000 3.278705 3.909541 16 H 3.133774 3.571017 2.898758 3.053821 3.181938 11 12 13 14 15 11 C 0.000000 12 H 1.083267 0.000000 13 H 1.081898 1.807284 0.000000 14 C 1.327445 2.124330 2.126236 0.000000 15 H 2.126237 3.100879 2.523929 1.081899 0.000000 16 H 2.124330 2.515592 3.100879 1.083267 1.807284 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526215 2.1421507 1.5921917 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9972345530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000403 -0.000001 -0.000040 Rot= 1.000000 -0.000001 -0.000335 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) = 0.717729583010E-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=9.24D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000258369 0.000026012 0.000076145 2 1 -0.000024158 -0.000004716 0.000034385 3 6 -0.000099190 -0.000028670 -0.000109264 4 1 -0.000007791 -0.000001815 -0.000006487 5 1 -0.000007008 0.000004037 -0.000036518 6 6 -0.000259482 -0.000024857 0.000077605 7 1 -0.000024030 0.000005165 0.000035398 8 6 -0.000098334 0.000030092 -0.000110166 9 1 -0.000007186 -0.000004193 -0.000037522 10 1 -0.000007810 0.000001944 -0.000006342 11 6 0.000340583 0.000301752 0.000040439 12 1 0.000282869 -0.000203250 0.000380715 13 1 -0.000227226 -0.000205632 -0.000379665 14 6 0.000338470 -0.000304311 0.000040190 15 1 -0.000225698 0.000207708 -0.000379629 16 1 0.000284360 0.000200735 0.000380716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380716 RMS 0.000184014 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 = 0.000000960 at pt 26 Maximum DWI gradient std dev = 0.511381356 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455804 0.739450 -0.234313 2 1 0 -2.044821 1.192428 -1.037811 3 6 0 -0.809094 1.508138 0.645636 4 1 0 -0.831570 2.587508 0.614487 5 1 0 -0.209604 1.117782 1.456459 6 6 0 -1.461489 -0.728795 -0.234250 7 1 0 -2.054573 -1.177265 -1.037286 8 6 0 -0.820089 -1.502397 0.645279 9 1 0 -0.216981 -1.116626 1.455615 10 1 0 -0.850929 -2.581563 0.614228 11 6 0 2.172571 0.655897 -0.426177 12 1 0 1.522608 1.252628 -1.053088 13 1 0 2.819949 1.251463 0.202129 14 6 0 2.167505 -0.671539 -0.426592 15 1 0 2.810318 -1.272422 0.201338 16 1 0 1.513008 -1.262900 -1.053876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094413 0.000000 3 C 1.335449 2.112034 0.000000 4 H 2.127311 2.479580 1.080054 0.000000 5 H 2.134211 3.097575 1.081295 1.804398 0.000000 6 C 1.468256 2.162657 2.490720 3.480664 2.799207 7 H 2.162657 2.369713 3.405118 4.289243 3.858744 8 C 2.490721 3.405120 3.010554 4.090037 2.809989 9 H 2.799206 3.858744 2.809991 3.847834 2.234420 10 H 3.480664 4.289245 4.090036 5.169108 3.847831 11 C 3.634405 4.295155 3.281070 3.720077 3.071224 12 H 3.131243 3.567969 2.896166 3.178815 3.052305 13 H 4.328361 5.020650 3.665042 3.910071 3.281678 14 C 3.893101 4.646682 3.841980 4.549691 3.521108 15 H 4.736794 5.584205 4.585745 5.322885 4.050720 16 H 3.673545 4.322851 3.994890 4.806883 3.864818 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097576 1.081296 0.000000 10 H 2.127310 2.479579 1.080054 1.804401 0.000000 11 C 3.893662 4.647869 3.842169 3.520361 4.550291 12 H 3.674421 4.324448 3.995352 3.864340 4.807769 13 H 4.737358 5.585323 4.585848 4.049940 5.323275 14 C 3.634539 4.295887 3.280998 3.070274 3.720544 15 H 4.328233 5.020997 3.664672 3.280552 3.910122 16 H 3.131244 3.568647 2.896174 3.051525 3.179566 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.081002 1.805178 0.000000 14 C 1.327446 2.123867 2.125773 0.000000 15 H 2.125773 3.099623 2.523904 1.081002 0.000000 16 H 2.123868 2.515547 3.099624 1.082386 1.805178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527756 2.1431107 1.5927009 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0107852783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717710041980E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275446 0.000001224 0.000054315 2 1 -0.000037733 0.000000102 0.000015404 3 6 -0.000086877 0.000000255 -0.000084731 4 1 -0.000008141 0.000000059 -0.000006404 5 1 0.000007136 0.000000103 -0.000017831 6 6 -0.000276679 0.000000802 0.000055362 7 1 -0.000038146 0.000000173 0.000015750 8 6 -0.000086009 0.000000453 -0.000085316 9 1 0.000007525 -0.000000146 -0.000018142 10 1 -0.000008223 0.000000006 -0.000006322 11 6 0.000343203 -0.000000549 0.000033752 12 1 -0.000034350 -0.000000964 0.000071054 13 1 0.000092351 -0.000001007 -0.000065739 14 6 0.000343331 -0.000002044 0.000033590 15 1 0.000092378 0.000000346 -0.000065766 16 1 -0.000034318 0.000001187 0.000071026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343331 RMS 0.000098771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000230 Magnitude of corrector gradient = 0.0006871992 Magnitude of analytic gradient = 0.0006843072 Magnitude of difference = 0.0000079307 Angle between gradients (degrees)= 0.6170 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001141 at pt 92 Maximum DWI gradient std dev = 0.821726744 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 9.66476 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467859 0.739498 -0.231842 2 1 0 -2.064542 1.192492 -1.029725 3 6 0 -0.812852 1.508157 0.642011 4 1 0 -0.835763 2.587545 0.611213 5 1 0 -0.205756 1.117827 1.447268 6 6 0 -1.473606 -0.728755 -0.231728 7 1 0 -2.074543 -1.177186 -1.028999 8 6 0 -0.823804 -1.502386 0.641626 9 1 0 -0.212900 -1.116695 1.446243 10 1 0 -0.855172 -2.581566 0.611003 11 6 0 2.187545 0.655833 -0.424871 12 1 0 1.507997 1.252525 -1.021438 13 1 0 2.864669 1.251344 0.172961 14 6 0 2.182486 -0.671588 -0.425296 15 1 0 2.855051 -1.272626 0.172151 16 1 0 1.498413 -1.262701 -1.022245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094465 0.000000 3 C 1.335474 2.112126 0.000000 4 H 2.127337 2.479667 1.080070 0.000000 5 H 2.134349 3.097766 1.081370 1.804430 0.000000 6 C 1.468264 2.162683 2.490741 3.480695 2.799345 7 H 2.162684 2.369699 3.405174 4.289297 3.858931 8 C 2.490742 3.405174 3.010563 4.090061 2.810082 9 H 2.799347 3.858930 2.810085 3.847938 2.234534 10 H 3.480695 4.289298 4.090060 5.169147 3.847933 11 C 3.661452 4.328290 3.296524 3.734350 3.073471 12 H 3.121277 3.573053 2.866836 3.152941 3.008255 13 H 4.381397 5.074154 3.716197 3.958623 3.327039 14 C 3.918367 4.677326 3.855189 4.561373 3.523095 15 H 4.785332 5.632381 4.626773 5.358713 4.087631 16 H 3.665011 4.326972 3.973581 4.789672 3.830091 6 7 8 9 10 6 C 0.000000 7 H 1.094467 0.000000 8 C 1.335475 2.112129 0.000000 9 H 2.134353 3.097773 1.081374 0.000000 10 H 2.127337 2.479668 1.080070 1.804435 0.000000 11 C 3.918981 4.678709 3.855327 3.522081 4.562007 12 H 3.665933 4.328758 3.973991 3.829378 4.790582 13 H 4.785937 5.633673 4.626824 4.086598 5.359132 14 C 3.661659 4.329247 3.296411 3.072239 3.734876 15 H 4.381345 5.074718 3.715800 3.325650 3.958746 16 H 3.121364 3.573985 2.866811 3.007215 3.153770 11 12 13 14 15 11 C 0.000000 12 H 1.083383 0.000000 13 H 1.081912 1.807525 0.000000 14 C 1.327431 2.124272 2.126253 0.000000 15 H 2.126254 3.100903 2.523988 1.081912 0.000000 16 H 2.124272 2.515244 3.100902 1.083383 1.807525 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650453 2.1184753 1.5771987 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8720964126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.717019712058E-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=9.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243503 0.000024936 0.000072693 2 1 -0.000022099 -0.000004431 0.000032357 3 6 -0.000099559 -0.000027370 -0.000102267 4 1 -0.000007712 -0.000001695 -0.000006172 5 1 -0.000007770 0.000003720 -0.000033763 6 6 -0.000244829 -0.000024082 0.000074520 7 1 -0.000021931 0.000004939 0.000033625 8 6 -0.000098636 0.000028951 -0.000103356 9 1 -0.000008006 -0.000003925 -0.000035004 10 1 -0.000007743 0.000001836 -0.000005986 11 6 0.000327575 0.000304251 0.000037340 12 1 0.000306250 -0.000204521 0.000365871 13 1 -0.000253406 -0.000207620 -0.000366327 14 6 0.000325582 -0.000306705 0.000037029 15 1 -0.000251910 0.000209965 -0.000366353 16 1 0.000307695 0.000201751 0.000365793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366353 RMS 0.000182814 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 = 0.000000953 at pt 26 Maximum DWI gradient std dev = 0.552764422 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467322 0.739497 -0.232049 2 1 0 -2.063540 1.192491 -1.030230 3 6 0 -0.812808 1.508156 0.642121 4 1 0 -0.835686 2.587545 0.611300 5 1 0 -0.206211 1.117829 1.447708 6 6 0 -1.473066 -0.728758 -0.231936 7 1 0 -2.073528 -1.177192 -1.029511 8 6 0 -0.823762 -1.502385 0.641737 9 1 0 -0.213368 -1.116693 1.446690 10 1 0 -0.855092 -2.581566 0.611089 11 6 0 2.187000 0.655836 -0.424786 12 1 0 1.506569 1.252509 -1.018748 13 1 0 2.865029 1.251330 0.170394 14 6 0 2.181942 -0.671587 -0.425211 15 1 0 2.855412 -1.272613 0.169585 16 1 0 1.496986 -1.262677 -1.019555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.335440 2.112045 0.000000 4 H 2.127319 2.479601 1.080071 0.000000 5 H 2.134273 3.097648 1.081334 1.804406 0.000000 6 C 1.468265 2.162667 2.490723 3.480684 2.799287 7 H 2.162666 2.369704 3.405123 4.289261 3.858835 8 C 2.490723 3.405125 3.010560 4.090060 2.810067 9 H 2.799287 3.858835 2.810070 3.847926 2.234534 10 H 3.480685 4.289264 4.090058 5.169147 3.847922 11 C 3.660358 4.326853 3.295996 3.733846 3.073619 12 H 3.118671 3.570633 2.864149 3.150482 3.005855 13 H 4.381005 5.073043 3.716850 3.959187 3.328945 14 C 3.917345 4.675997 3.854737 4.560962 3.523224 15 H 4.784968 5.631375 4.627288 5.359116 4.089174 16 H 3.662784 4.324964 3.971628 4.788033 3.828196 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097649 1.081336 0.000000 10 H 2.127319 2.479601 1.080071 1.804409 0.000000 11 C 3.917956 4.677370 3.854877 3.522222 4.561593 12 H 3.663703 4.326738 3.972039 3.827491 4.788940 13 H 4.785571 5.632659 4.627341 4.088153 5.359534 14 C 3.660561 4.327799 3.295885 3.072400 3.734369 15 H 4.380950 5.073597 3.716456 3.327569 3.959309 16 H 3.118754 3.571551 2.864127 3.004827 3.151308 11 12 13 14 15 11 C 0.000000 12 H 1.082495 0.000000 13 H 1.081007 1.805401 0.000000 14 C 1.327432 2.123807 2.125785 0.000000 15 H 2.125785 3.099637 2.523961 1.081007 0.000000 16 H 2.123808 2.515205 3.099638 1.082496 1.805401 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651760 2.1194831 1.5777396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8861190543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717000007377E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260321 0.000001194 0.000051748 2 1 -0.000035082 0.000000090 0.000014375 3 6 -0.000087991 0.000000400 -0.000077923 4 1 -0.000008062 0.000000071 -0.000005993 5 1 0.000005569 0.000000147 -0.000016365 6 6 -0.000261852 0.000000714 0.000053061 7 1 -0.000035588 0.000000165 0.000014805 8 6 -0.000086988 0.000000321 -0.000078613 9 1 0.000006039 -0.000000179 -0.000016747 10 1 -0.000008169 -0.000000005 -0.000005886 11 6 0.000330226 -0.000000250 0.000029496 12 1 -0.000028237 -0.000001110 0.000070085 13 1 0.000084088 -0.000001162 -0.000065622 14 6 0.000330430 -0.000002245 0.000029210 15 1 0.000084128 0.000000564 -0.000065668 16 1 -0.000028190 0.000001286 0.000070036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330430 RMS 0.000094348 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 = 0.0006569851 Magnitude of analytic gradient = 0.0006536619 Magnitude of difference = 0.0000090603 Angle between gradients (degrees)= 0.7370 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001214 at pt 96 Maximum DWI gradient std dev = 0.855705545 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 9.92587 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479383 0.739545 -0.229558 2 1 0 -2.082857 1.192555 -1.022325 3 6 0 -0.816953 1.508182 0.638685 4 1 0 -0.840194 2.587588 0.608147 5 1 0 -0.203207 1.117894 1.438948 6 6 0 -1.485210 -0.728718 -0.229375 7 1 0 -2.093170 -1.177117 -1.021340 8 6 0 -0.827855 -1.502376 0.638265 9 1 0 -0.210064 -1.116774 1.437694 10 1 0 -0.859670 -2.581572 0.608004 11 6 0 2.202366 0.655770 -0.423683 12 1 0 1.494536 1.252408 -0.986599 13 1 0 2.907973 1.251213 0.140272 14 6 0 2.197320 -0.671637 -0.424125 15 1 0 2.898378 -1.272805 0.139430 16 1 0 1.484979 -1.262500 -0.987442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094476 0.000000 3 C 1.335463 2.112129 0.000000 4 H 2.127340 2.479671 1.080088 0.000000 5 H 2.134405 3.097826 1.081402 1.804434 0.000000 6 C 1.468275 2.162693 2.490746 3.480715 2.799430 7 H 2.162694 2.369694 3.405178 4.289310 3.859022 8 C 2.490747 3.405179 3.010578 4.090094 2.810177 9 H 2.799432 3.859021 2.810182 3.848053 2.234679 10 H 3.480714 4.289311 4.090092 5.169197 3.848046 11 C 3.687815 4.360006 3.312328 3.748836 3.077294 12 H 3.111324 3.578072 2.837243 3.126801 2.963732 13 H 4.432547 5.124788 3.766897 4.006689 3.373985 14 C 3.943024 4.706694 3.868723 4.573251 3.526471 15 H 4.832235 5.678061 4.667635 5.394372 4.126018 16 H 3.656503 4.331047 3.952196 4.772370 3.795210 6 7 8 9 10 6 C 0.000000 7 H 1.094479 0.000000 8 C 1.335464 2.112133 0.000000 9 H 2.134409 3.097833 1.081406 0.000000 10 H 2.127339 2.479673 1.080088 1.804440 0.000000 11 C 3.943701 4.708322 3.868794 3.525118 4.573929 12 H 3.657476 4.333062 3.952533 3.794191 4.773305 13 H 4.832889 5.679573 4.667618 4.124660 5.394825 14 C 3.688118 4.361247 3.312172 3.075714 3.749444 15 H 4.432594 5.125631 3.766477 3.372276 4.006914 16 H 3.111528 3.579328 2.837192 2.962379 3.127742 11 12 13 14 15 11 C 0.000000 12 H 1.083455 0.000000 13 H 1.081886 1.807662 0.000000 14 C 1.327417 2.124201 2.126246 0.000000 15 H 2.126248 3.100873 2.524036 1.081887 0.000000 16 H 2.124201 2.514926 3.100871 1.083455 1.807662 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772637 2.0945172 1.5620762 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7435412137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.716349480018E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.18D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228277 0.000022551 0.000067567 2 1 -0.000020246 -0.000003906 0.000029007 3 6 -0.000103067 -0.000024646 -0.000089988 4 1 -0.000007954 -0.000001503 -0.000005529 5 1 -0.000008515 0.000003211 -0.000029492 6 6 -0.000229863 -0.000022031 0.000069847 7 1 -0.000020036 0.000004485 0.000030575 8 6 -0.000102065 0.000026444 -0.000091293 9 1 -0.000008809 -0.000003470 -0.000031010 10 1 -0.000008002 0.000001661 -0.000005295 11 6 0.000317462 0.000293611 0.000030147 12 1 0.000315355 -0.000196969 0.000335258 13 1 -0.000264882 -0.000200580 -0.000337232 14 6 0.000315775 -0.000295990 0.000029741 15 1 -0.000263523 0.000203126 -0.000337361 16 1 0.000316646 0.000194007 0.000335059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337361 RMS 0.000175863 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 = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579787471 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478844 0.739544 -0.229774 2 1 0 -2.081857 1.192553 -1.022847 3 6 0 -0.816901 1.508181 0.638792 4 1 0 -0.840109 2.587589 0.608229 5 1 0 -0.203653 1.117898 1.439397 6 6 0 -1.484666 -0.728720 -0.229594 7 1 0 -2.092153 -1.177122 -1.021871 8 6 0 -0.827806 -1.502376 0.638374 9 1 0 -0.210525 -1.116775 1.438151 10 1 0 -0.859582 -2.581573 0.608083 11 6 0 2.201811 0.655773 -0.423587 12 1 0 1.493132 1.252396 -0.983797 13 1 0 2.908293 1.251199 0.137609 14 6 0 2.196765 -0.671636 -0.424029 15 1 0 2.898698 -1.272790 0.136767 16 1 0 1.483575 -1.262481 -0.984640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094444 0.000000 3 C 1.335432 2.112056 0.000000 4 H 2.127322 2.479611 1.080090 0.000000 5 H 2.134337 3.097720 1.081370 1.804413 0.000000 6 C 1.468276 2.162679 2.490730 3.480705 2.799380 7 H 2.162678 2.369698 3.405133 4.289276 3.858937 8 C 2.490731 3.405135 3.010577 4.090095 2.810168 9 H 2.799380 3.858937 2.810171 3.848046 2.234684 10 H 3.480705 4.289280 4.090093 5.169199 3.848040 11 C 3.686706 4.358562 3.311778 3.748311 3.077422 12 H 3.108731 3.575703 2.834515 3.124308 2.961256 13 H 4.432124 5.123640 3.767531 4.007236 3.375889 14 C 3.941987 4.705357 3.868252 4.572822 3.526583 15 H 4.831843 5.677019 4.668137 5.394764 4.127567 16 H 3.654292 4.329083 3.950227 4.770721 3.793270 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134337 3.097721 1.081373 0.000000 10 H 2.127322 2.479610 1.080089 1.804417 0.000000 11 C 3.942660 4.706972 3.868326 3.525246 4.573497 12 H 3.655260 4.331083 3.950565 3.792262 4.771652 13 H 4.832495 5.678521 4.668123 4.126225 5.395217 14 C 3.687004 4.359788 3.311625 3.075859 3.748916 15 H 4.432168 5.124469 3.767114 3.374198 4.007457 16 H 3.108931 3.576941 2.834467 2.959919 3.125245 11 12 13 14 15 11 C 0.000000 12 H 1.082599 0.000000 13 H 1.081013 1.805611 0.000000 14 C 1.327418 2.123755 2.125794 0.000000 15 H 2.125794 3.099652 2.524008 1.081013 0.000000 16 H 2.123757 2.514895 3.099653 1.082600 1.805611 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773840 2.0955253 1.5626200 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7574572752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716331285200E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243880 0.000001132 0.000048583 2 1 -0.000031932 0.000000082 0.000012933 3 6 -0.000093072 0.000000496 -0.000067036 4 1 -0.000008305 0.000000077 -0.000005250 5 1 0.000003309 0.000000175 -0.000014213 6 6 -0.000245774 0.000000647 0.000050226 7 1 -0.000032555 0.000000149 0.000013467 8 6 -0.000091898 0.000000274 -0.000067841 9 1 0.000003880 -0.000000188 -0.000014684 10 1 -0.000008443 -0.000000008 -0.000005112 11 6 0.000319985 -0.000000036 0.000021700 12 1 -0.000020512 -0.000001178 0.000065822 13 1 0.000074637 -0.000001255 -0.000062741 14 6 0.000320306 -0.000002388 0.000021222 15 1 0.000074697 0.000000728 -0.000062817 16 1 -0.000020445 0.000001295 0.000065739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320306 RMS 0.000089963 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 = 0.0006265492 Magnitude of analytic gradient = 0.0006232828 Magnitude of difference = 0.0000093116 Angle between gradients (degrees)= 0.7995 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001176 at pt 96 Maximum DWI gradient std dev = 0.872691107 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26104 NET REACTION COORDINATE UP TO THIS POINT = 10.18691 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490932 0.739593 -0.227280 2 1 0 -2.100586 1.192617 -1.015311 3 6 0 -0.821673 1.508210 0.635707 4 1 0 -0.845159 2.587635 0.605351 5 1 0 -0.201930 1.117978 1.431396 6 6 0 -1.496865 -0.728681 -0.227006 7 1 0 -2.111315 -1.177053 -1.013977 8 6 0 -0.832510 -1.502366 0.635244 9 1 0 -0.208408 -1.116859 1.429836 10 1 0 -0.864728 -2.581577 0.605300 11 6 0 2.217829 0.655705 -0.422834 12 1 0 1.484417 1.252301 -0.952095 13 1 0 2.949222 1.251081 0.107206 14 6 0 2.212802 -0.671689 -0.423306 15 1 0 2.939666 -1.272967 0.106307 16 1 0 1.474902 -1.262337 -0.952998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094487 0.000000 3 C 1.335450 2.112127 0.000000 4 H 2.127335 2.479661 1.080107 0.000000 5 H 2.134457 3.097878 1.081427 1.804436 0.000000 6 C 1.468287 2.162705 2.490751 3.480732 2.799519 7 H 2.162707 2.369695 3.405183 4.289318 3.859115 8 C 2.490752 3.405185 3.010596 4.090130 2.810283 9 H 2.799521 3.859115 2.810289 3.848182 2.234846 10 H 3.480732 4.289321 4.090127 5.169249 3.848174 11 C 3.714860 4.391812 3.329541 3.764494 3.083358 12 H 3.104985 3.586058 2.811522 3.104139 2.922814 13 H 4.482017 5.173396 3.816422 4.053622 3.420666 14 C 3.968349 4.736183 3.883492 4.586116 3.531821 15 H 4.877692 5.721999 4.707746 5.429382 4.164384 16 H 3.651105 4.337603 3.933722 4.757459 3.763376 6 7 8 9 10 6 C 0.000000 7 H 1.094491 0.000000 8 C 1.335451 2.112132 0.000000 9 H 2.134463 3.097887 1.081433 0.000000 10 H 2.127335 2.479663 1.080107 1.804443 0.000000 11 C 3.969108 4.738136 3.883473 3.530013 4.586851 12 H 3.652135 4.339917 3.933953 3.761937 4.758422 13 H 4.878406 5.723803 4.707632 4.162585 5.429879 14 C 3.715295 4.393436 3.329336 3.081326 3.765222 15 H 4.482203 5.174615 3.815981 3.418547 4.053994 16 H 3.105359 3.587749 2.811455 2.921061 3.105246 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081828 1.807699 0.000000 14 C 1.327404 2.124124 2.126218 0.000000 15 H 2.126220 3.100797 2.524066 1.081829 0.000000 16 H 2.124123 2.514656 3.100794 1.083483 1.807698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889135 2.0698005 1.5466074 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6066355569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.715727360578E-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=9.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211861 0.000019198 0.000060810 2 1 -0.000018517 -0.000003216 0.000024699 3 6 -0.000107277 -0.000020914 -0.000074261 4 1 -0.000008304 -0.000001272 -0.000004669 5 1 -0.000009049 0.000002588 -0.000024308 6 6 -0.000213788 -0.000019060 0.000063664 7 1 -0.000018272 0.000003882 0.000026635 8 6 -0.000106153 0.000022980 -0.000075831 9 1 -0.000009397 -0.000002912 -0.000026162 10 1 -0.000008373 0.000001450 -0.000004371 11 6 0.000306819 0.000271713 0.000020505 12 1 0.000309129 -0.000182007 0.000294032 13 1 -0.000260925 -0.000185669 -0.000297046 14 6 0.000305634 -0.000274024 0.000019964 15 1 -0.000259818 0.000188364 -0.000297326 16 1 0.000310152 0.000178901 0.000293665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310152 RMS 0.000163732 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 = 0.000000780 at pt 120 Maximum DWI gradient std dev = 0.587668853 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490420 0.739592 -0.227493 2 1 0 -2.099649 1.192616 -1.015815 3 6 0 -0.821611 1.508211 0.635801 4 1 0 -0.845066 2.587637 0.605417 5 1 0 -0.202329 1.117983 1.431817 6 6 0 -1.496348 -0.728684 -0.227222 7 1 0 -2.110357 -1.177058 -1.014494 8 6 0 -0.832452 -1.502367 0.635340 9 1 0 -0.208827 -1.116862 1.430269 10 1 0 -0.864630 -2.581580 0.605363 11 6 0 2.217289 0.655707 -0.422725 12 1 0 1.483067 1.252293 -0.949248 13 1 0 2.949520 1.251069 0.104517 14 6 0 2.212262 -0.671688 -0.423197 15 1 0 2.939963 -1.272953 0.103619 16 1 0 1.473551 -1.262323 -0.950151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094460 0.000000 3 C 1.335424 2.112065 0.000000 4 H 2.127320 2.479608 1.080108 0.000000 5 H 2.134401 3.097789 1.081401 1.804419 0.000000 6 C 1.468288 2.162694 2.490738 3.480724 2.799477 7 H 2.162693 2.369698 3.405144 4.289289 3.859044 8 C 2.490739 3.405148 3.010598 4.090133 2.810279 9 H 2.799477 3.859044 2.810283 3.848180 2.234855 10 H 3.480724 4.289294 4.090130 5.169254 3.848173 11 C 3.713793 4.390442 3.328986 3.763967 3.083436 12 H 3.102486 3.583831 2.808809 3.101665 2.920285 13 H 4.481619 5.172299 3.817042 4.054158 3.422512 14 C 3.967350 4.734913 3.883017 4.585684 3.531891 15 H 4.877322 5.721001 4.708240 5.429770 4.165896 16 H 3.648976 4.335758 3.931777 4.755836 3.761410 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097791 1.081404 0.000000 10 H 2.127319 2.479608 1.080108 1.804424 0.000000 11 C 3.968105 4.736849 3.883002 3.530103 4.586416 12 H 3.650000 4.338052 3.932009 3.759986 4.756792 13 H 4.878034 5.722791 4.708130 4.164117 5.430265 14 C 3.714222 4.392046 3.328785 3.081426 3.764690 15 H 4.481801 5.173500 3.816605 3.420416 4.054526 16 H 3.102853 3.585500 2.808745 2.918554 3.102765 11 12 13 14 15 11 C 0.000000 12 H 1.082692 0.000000 13 H 1.081019 1.805798 0.000000 14 C 1.327404 2.123713 2.125800 0.000000 15 H 2.125800 3.099668 2.524039 1.081019 0.000000 16 H 2.123715 2.514635 3.099669 1.082693 1.805798 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890363 2.0707639 1.5471274 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6199124932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715711862284E-01 A.U. after 9 cycles NFock= 8 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 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 -0.000225485 0.000001040 0.000044559 2 1 -0.000028393 0.000000077 0.000011171 3 6 -0.000099413 0.000000528 -0.000053712 4 1 -0.000008655 0.000000077 -0.000004298 5 1 0.000000753 0.000000182 -0.000011639 6 6 -0.000227851 0.000000599 0.000046631 7 1 -0.000029166 0.000000126 0.000011839 8 6 -0.000098002 0.000000314 -0.000054661 9 1 0.000001457 -0.000000173 -0.000012219 10 1 -0.000008832 -0.000000002 -0.000004118 11 6 0.000309196 0.000000080 0.000012220 12 1 -0.000012634 -0.000001171 0.000059204 13 1 0.000064897 -0.000001270 -0.000057701 14 6 0.000309683 -0.000002445 0.000011469 15 1 0.000064984 0.000000816 -0.000057821 16 1 -0.000012539 0.000001225 0.000059075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309683 RMS 0.000085257 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 = 0.0005934596 Magnitude of analytic gradient = 0.0005906744 Magnitude of difference = 0.0000087672 Angle between gradients (degrees)= 0.8045 Pt 40 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 = 0.868779756 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26097 NET REACTION COORDINATE UP TO THIS POINT = 10.44788 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502487 0.739641 -0.225038 2 1 0 -2.117568 1.192679 -1.008847 3 6 0 -0.827145 1.508240 0.633192 4 1 0 -0.850781 2.587683 0.602930 5 1 0 -0.202187 1.118071 1.424847 6 6 0 -1.508565 -0.728645 -0.224637 7 1 0 -2.128866 -1.176997 -1.007032 8 6 0 -0.837896 -1.502349 0.632672 9 1 0 -0.208149 -1.116938 1.422872 10 1 0 -0.870480 -2.581576 0.603012 11 6 0 2.234047 0.655636 -0.422409 12 1 0 1.477884 1.252206 -0.918655 13 1 0 2.988381 1.250949 0.074356 14 6 0 2.229053 -0.671746 -0.422931 15 1 0 2.978886 -1.273112 0.073363 16 1 0 1.468435 -1.262218 -0.919658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094497 0.000000 3 C 1.335437 2.112123 0.000000 4 H 2.127325 2.479639 1.080126 0.000000 5 H 2.134505 3.097922 1.081445 1.804434 0.000000 6 C 1.468299 2.162720 2.490755 3.480745 2.799605 7 H 2.162722 2.369704 3.405189 4.289323 3.859205 8 C 2.490757 3.405191 3.010609 4.090161 2.810386 9 H 2.799608 3.859206 2.810394 3.848312 2.235018 10 H 3.480744 4.289326 4.090157 5.169297 3.848301 11 C 3.742686 4.423673 3.348450 3.781573 3.092157 12 H 3.102650 3.597076 2.790509 3.085677 2.886630 13 H 4.529786 5.219908 3.864806 4.099441 3.467161 14 C 3.994442 4.765764 3.899754 4.600180 3.539585 15 H 4.921679 5.764126 4.747125 5.463747 4.202796 16 H 3.649152 4.346711 3.918733 4.745396 3.735433 6 7 8 9 10 6 C 0.000000 7 H 1.094501 0.000000 8 C 1.335438 2.112129 0.000000 9 H 2.134512 3.097934 1.081452 0.000000 10 H 2.127324 2.479641 1.080126 1.804444 0.000000 11 C 3.995309 4.768158 3.899606 3.537145 4.600991 12 H 3.650248 4.349423 3.918804 3.733403 4.746384 13 H 4.922470 5.766328 4.746869 4.200379 5.464296 14 C 3.743307 4.425823 3.348190 3.089520 3.782475 15 H 4.530173 5.221649 3.864350 3.464499 4.100027 16 H 3.103270 3.599371 2.790440 2.884352 3.087030 11 12 13 14 15 11 C 0.000000 12 H 1.083484 0.000000 13 H 1.081755 1.807670 0.000000 14 C 1.327391 2.124050 2.126177 0.000000 15 H 2.126180 3.100699 2.524079 1.081756 0.000000 16 H 2.124048 2.514441 3.100694 1.083483 1.807670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997094 2.0441660 1.5307332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4588804951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000408 -0.000001 -0.000056 Rot= 1.000000 0.000000 -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) = 0.715158377543E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-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=9.13D-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 -0.000193962 0.000015261 0.000052686 2 1 -0.000016889 -0.000002441 0.000019873 3 6 -0.000109894 -0.000016587 -0.000057329 4 1 -0.000008555 -0.000001020 -0.000003734 5 1 -0.000009198 0.000001926 -0.000018817 6 6 -0.000196365 -0.000015568 0.000056298 7 1 -0.000016625 0.000003215 0.000022272 8 6 -0.000108566 0.000018976 -0.000059248 9 1 -0.000009588 -0.000002329 -0.000021093 10 1 -0.000008653 0.000001219 -0.000003354 11 6 0.000292891 0.000244455 0.000010533 12 1 0.000292502 -0.000163704 0.000250397 13 1 -0.000246701 -0.000166871 -0.000253801 14 6 0.000292392 -0.000246699 0.000009790 15 1 -0.000245947 0.000169723 -0.000254285 16 1 0.000293159 0.000160444 0.000249811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293159 RMS 0.000148944 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 = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573344163 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502025 0.739640 -0.225237 2 1 0 -2.116737 1.192677 -1.009307 3 6 0 -0.827075 1.508242 0.633266 4 1 0 -0.850684 2.587686 0.602976 5 1 0 -0.202522 1.118079 1.425217 6 6 0 -1.508097 -0.728647 -0.224841 7 1 0 -2.128008 -1.177000 -1.007509 8 6 0 -0.837831 -1.502352 0.632748 9 1 0 -0.208509 -1.116943 1.423257 10 1 0 -0.870377 -2.581580 0.603053 11 6 0 2.233546 0.655638 -0.422293 12 1 0 1.476632 1.252201 -0.915840 13 1 0 2.988657 1.250939 0.071716 14 6 0 2.228552 -0.671744 -0.422815 15 1 0 2.979161 -1.273098 0.070723 16 1 0 1.467183 -1.262209 -0.916844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094477 0.000000 3 C 1.335416 2.112073 0.000000 4 H 2.127313 2.479596 1.080127 0.000000 5 H 2.134461 3.097852 1.081425 1.804422 0.000000 6 C 1.468300 2.162711 2.490745 3.480739 2.799574 7 H 2.162710 2.369705 3.405157 4.289299 3.859150 8 C 2.490747 3.405162 3.010613 4.090167 2.810388 9 H 2.799575 3.859151 2.810393 3.848315 2.235031 10 H 3.480739 4.289305 4.090163 5.169304 3.848306 11 C 3.741708 4.422438 3.347915 3.781066 3.092179 12 H 3.100331 3.595077 2.787894 3.083297 2.884111 13 H 4.529441 5.218912 3.865404 4.099959 3.468896 14 C 3.993526 4.764617 3.899295 4.599764 3.539606 15 H 4.921355 5.763219 4.747604 5.464125 4.204223 16 H 3.647179 4.345054 3.916868 4.743844 3.733488 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335415 2.112073 0.000000 9 H 2.134462 3.097855 1.081429 0.000000 10 H 2.127311 2.479595 1.080127 1.804428 0.000000 11 C 3.994387 4.766990 3.899152 3.537192 4.600570 12 H 3.648266 4.347741 3.916941 3.731477 4.744824 13 H 4.922144 5.765403 4.747354 4.201832 5.464673 14 C 3.742322 4.424564 3.347660 3.089571 3.781962 15 H 4.529820 5.220631 3.864952 3.466262 4.100541 16 H 3.100943 3.597343 2.787829 2.881860 3.084641 11 12 13 14 15 11 C 0.000000 12 H 1.082772 0.000000 13 H 1.081027 1.805959 0.000000 14 C 1.327392 2.123682 2.125801 0.000000 15 H 2.125801 3.099683 2.524055 1.081027 0.000000 16 H 2.123683 2.514428 3.099685 1.082773 1.805958 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998397 2.0450453 1.5312066 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4710958556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715145826452E-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 -0.000205073 0.000000927 0.000039640 2 1 -0.000024649 0.000000073 0.000009239 3 6 -0.000104412 0.000000510 -0.000039945 4 1 -0.000008905 0.000000071 -0.000003293 5 1 -0.000001694 0.000000175 -0.000008960 6 6 -0.000208075 0.000000558 0.000042294 7 1 -0.000025630 0.000000100 0.000010088 8 6 -0.000102655 0.000000414 -0.000041094 9 1 -0.000000805 -0.000000140 -0.000009692 10 1 -0.000009132 0.000000009 -0.000003057 11 6 0.000295200 0.000000083 0.000003080 12 1 -0.000005900 -0.000001091 0.000051649 13 1 0.000055729 -0.000001197 -0.000051589 14 6 0.000295915 -0.000002389 0.000001953 15 1 0.000055853 0.000000812 -0.000051769 16 1 -0.000005768 0.000001085 0.000051458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295915 RMS 0.000079965 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 = 0.0005561073 Magnitude of analytic gradient = 0.0005540135 Magnitude of difference = 0.0000076757 Angle between gradients (degrees)= 0.7623 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000830 at pt 120 Maximum DWI gradient std dev = 0.854427176 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26096 NET REACTION COORDINATE UP TO THIS POINT = 10.70884 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513973 0.739689 -0.222879 2 1 0 -2.133630 1.192740 -1.003080 3 6 0 -0.833394 1.508271 0.631199 4 1 0 -0.857075 2.587731 0.600936 5 1 0 -0.204091 1.118172 1.419454 6 6 0 -1.520257 -0.728609 -0.222296 7 1 0 -2.145733 -1.176949 -1.000581 8 6 0 -0.844024 -1.502323 0.630602 9 1 0 -0.209322 -1.117004 1.416890 10 1 0 -0.876958 -2.581564 0.601211 11 6 0 2.250978 0.655563 -0.422427 12 1 0 1.474709 1.252118 -0.886586 13 1 0 3.025566 1.250819 0.042034 14 6 0 2.246036 -0.671808 -0.423030 15 1 0 3.016170 -1.273241 0.040887 16 1 0 1.465365 -1.262142 -0.887752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.335423 2.112118 0.000000 4 H 2.127310 2.479609 1.080144 0.000000 5 H 2.134549 3.097960 1.081456 1.804429 0.000000 6 C 1.468311 2.162737 2.490756 3.480752 2.799686 7 H 2.162739 2.369721 3.405194 4.289326 3.859291 8 C 2.490758 3.405197 3.010612 4.090182 2.810479 9 H 2.799690 3.859292 2.810488 3.848432 2.235183 10 H 3.480752 4.289330 4.090177 5.169334 3.848418 11 C 3.771173 4.455390 3.369063 3.800071 3.103851 12 H 3.104080 3.610708 2.774279 3.071450 2.855544 13 H 4.575898 5.264308 3.912156 4.144225 3.513625 14 C 4.021200 4.795256 3.917529 4.615453 3.549915 15 H 4.964237 5.804427 4.785855 5.497525 4.241389 16 H 3.650457 4.358040 3.907261 4.736184 3.711627 6 7 8 9 10 6 C 0.000000 7 H 1.094512 0.000000 8 C 1.335425 2.112125 0.000000 9 H 2.134557 3.097975 1.081465 0.000000 10 H 2.127308 2.479611 1.080144 1.804441 0.000000 11 C 4.022214 4.798274 3.917190 3.546570 4.616364 12 H 3.651628 4.361303 3.907087 3.708733 4.737193 13 H 4.965130 5.807188 4.785387 4.238078 5.498139 14 C 3.772067 4.458292 3.368734 3.100369 3.801228 15 H 4.576577 5.266799 3.911693 3.510212 4.145131 16 H 3.105065 3.613864 2.774232 2.852545 3.073168 11 12 13 14 15 11 C 0.000000 12 H 1.083473 0.000000 13 H 1.081684 1.807621 0.000000 14 C 1.327381 2.123987 2.126134 0.000000 15 H 2.126139 3.100604 2.524077 1.081687 0.000000 16 H 2.123984 2.514277 3.100597 1.083470 1.807620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094921 2.0177330 1.5145263 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3002713792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.714643767120E-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=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.47D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174635 0.000011255 0.000043767 2 1 -0.000015272 -0.000001678 0.000015040 3 6 -0.000109599 -0.000012206 -0.000041273 4 1 -0.000008569 -0.000000770 -0.000002859 5 1 -0.000008983 0.000001306 -0.000013586 6 6 -0.000177747 -0.000012099 0.000048437 7 1 -0.000015016 0.000002590 0.000018057 8 6 -0.000107921 0.000015004 -0.000043692 9 1 -0.000009388 -0.000001805 -0.000016426 10 1 -0.000008712 0.000000994 -0.000002368 11 6 0.000274361 0.000217833 0.000002035 12 1 0.000272272 -0.000146103 0.000210911 13 1 -0.000229151 -0.000148319 -0.000214162 14 6 0.000274757 -0.000220013 0.000000996 15 1 -0.000228856 0.000151441 -0.000214915 16 1 0.000272459 0.000142571 0.000210038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274757 RMS 0.000134104 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 = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.542513211 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513567 0.739687 -0.223059 2 1 0 -2.132912 1.192738 -1.003489 3 6 0 -0.833320 1.508274 0.631254 4 1 0 -0.856978 2.587735 0.600965 5 1 0 -0.204362 1.118181 1.419770 6 6 0 -1.519844 -0.728611 -0.222482 7 1 0 -2.144981 -1.176952 -1.001011 8 6 0 -0.843956 -1.502326 0.630661 9 1 0 -0.209625 -1.117011 1.417225 10 1 0 -0.876854 -2.581569 0.601234 11 6 0 2.250525 0.655565 -0.422310 12 1 0 1.473584 1.252115 -0.883860 13 1 0 3.025808 1.250811 0.039489 14 6 0 2.245583 -0.671807 -0.422913 15 1 0 3.016412 -1.273228 0.038342 16 1 0 1.464239 -1.262138 -0.885026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094492 0.000000 3 C 1.335408 2.112081 0.000000 4 H 2.127300 2.479576 1.080145 0.000000 5 H 2.134517 3.097910 1.081442 1.804422 0.000000 6 C 1.468312 2.162731 2.490750 3.480748 2.799665 7 H 2.162729 2.369722 3.405170 4.289306 3.859251 8 C 2.490751 3.405176 3.010619 4.090190 2.810486 9 H 2.799666 3.859253 2.810492 3.848440 2.235200 10 H 3.480748 4.289314 4.090185 5.169342 3.848428 11 C 3.770301 4.454306 3.368562 3.799598 3.103827 12 H 3.101985 3.608968 2.771821 3.069219 2.853095 13 H 4.575599 5.263418 3.912715 4.144713 3.515219 14 C 4.020382 4.794248 3.917099 4.615065 3.549897 15 H 4.963957 5.803614 4.786306 5.497884 4.242707 16 H 3.648676 4.356598 3.905517 4.734738 3.709748 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134518 3.097913 1.081447 0.000000 10 H 2.127298 2.479574 1.080145 1.804429 0.000000 11 C 4.021387 4.797238 3.916766 3.546584 4.615970 12 H 3.649836 4.359829 3.905344 3.706878 4.735736 13 H 4.964845 5.806353 4.785846 4.239430 5.498496 14 C 3.771185 4.457177 3.368239 3.100381 3.800748 15 H 4.576270 5.265881 3.912258 3.511842 4.145614 16 H 3.102961 3.612088 2.771779 2.850131 3.070925 11 12 13 14 15 11 C 0.000000 12 H 1.082837 0.000000 13 H 1.081036 1.806093 0.000000 14 C 1.327381 2.123659 2.125800 0.000000 15 H 2.125800 3.099698 2.524056 1.081036 0.000000 16 H 2.123661 2.514270 3.099699 1.082838 1.806092 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096258 2.0185142 1.5149459 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3112803024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714633715534E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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 -0.000183076 0.000000811 0.000033990 2 1 -0.000020884 0.000000066 0.000007282 3 6 -0.000106439 0.000000483 -0.000027342 4 1 -0.000008913 0.000000065 -0.000002376 5 1 -0.000003760 0.000000161 -0.000006434 6 6 -0.000186984 0.000000515 0.000037473 7 1 -0.000022162 0.000000075 0.000008390 8 6 -0.000104149 0.000000533 -0.000028795 9 1 -0.000002602 -0.000000101 -0.000007384 10 1 -0.000009207 0.000000024 -0.000002061 11 6 0.000276758 0.000000018 -0.000004248 12 1 -0.000000939 -0.000000983 0.000044461 13 1 0.000047573 -0.000001075 -0.000045494 14 6 0.000277794 -0.000002268 -0.000005889 15 1 0.000047748 0.000000756 -0.000045758 16 1 -0.000000757 0.000000922 0.000044185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277794 RMS 0.000073965 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 = 0.0005139085 Magnitude of analytic gradient = 0.0005124439 Magnitude of difference = 0.0000064963 Angle between gradients (degrees)= 0.7066 Pt 42 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 = 0.847661817 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.96984 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525281 0.739735 -0.220859 2 1 0 -2.148589 1.192797 -0.998153 3 6 0 -0.840371 1.508303 0.629742 4 1 0 -0.863969 2.587779 0.599366 5 1 0 -0.207658 1.118280 1.415308 6 6 0 -1.531871 -0.728573 -0.220006 7 1 0 -2.161883 -1.176911 -0.994639 8 6 0 -0.850822 -1.502285 0.629034 9 1 0 -0.211808 -1.117051 1.411874 10 1 0 -0.884124 -2.581540 0.599931 11 6 0 2.268472 0.655486 -0.422852 12 1 0 1.474350 1.252028 -0.855756 13 1 0 3.061000 1.250693 0.010216 14 6 0 2.263614 -0.671878 -0.423586 15 1 0 3.051763 -1.273356 0.008821 16 1 0 1.465172 -1.262109 -0.857181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094516 0.000000 3 C 1.335410 2.112113 0.000000 4 H 2.127291 2.479575 1.080162 0.000000 5 H 2.134588 3.097993 1.081460 1.804420 0.000000 6 C 1.468323 2.162757 2.490754 3.480755 2.799760 7 H 2.162760 2.369748 3.405199 4.289327 3.859370 8 C 2.490756 3.405202 3.010606 4.090193 2.810560 9 H 2.799765 3.859372 2.810570 3.848539 2.235338 10 H 3.480754 4.289332 4.090185 5.169359 3.848521 11 C 3.800061 4.486659 3.391188 3.819801 3.118370 12 H 3.108589 3.626221 2.762303 3.060939 2.829270 13 H 4.620438 5.306598 3.958645 4.188112 3.560329 14 C 4.048392 4.824384 3.936675 4.631800 3.562777 15 H 5.005460 5.842908 4.824094 5.530829 4.280416 16 H 3.654463 4.371007 3.898929 4.729489 3.691723 6 7 8 9 10 6 C 0.000000 7 H 1.094522 0.000000 8 C 1.335412 2.112122 0.000000 9 H 2.134599 3.098012 1.081472 0.000000 10 H 2.127289 2.479577 1.080161 1.804436 0.000000 11 C 4.049614 4.828318 3.936042 3.558074 4.632848 12 H 3.655725 4.375069 3.898367 3.687521 4.730504 13 H 5.006492 5.846495 4.823294 4.275761 5.531526 14 C 3.801364 4.490678 3.390766 3.113649 3.821342 15 H 4.621564 5.310211 3.958187 3.555824 4.189506 16 H 3.110132 3.630658 2.762308 2.825228 3.063211 11 12 13 14 15 11 C 0.000000 12 H 1.083466 0.000000 13 H 1.081629 1.807586 0.000000 14 C 1.327372 2.123940 2.126097 0.000000 15 H 2.126104 3.100531 2.524067 1.081633 0.000000 16 H 2.123935 2.514154 3.100519 1.083461 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182209 1.9907872 1.4981354 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1325894232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000401 -0.000001 -0.000055 Rot= 1.000000 0.000001 -0.000219 0.000001 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714182496534E-01 A.U. after 11 cycles NFock= 10 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 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.06D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154223 0.000007541 0.000034574 2 1 -0.000013583 -0.000000990 0.000010526 3 6 -0.000106226 -0.000008146 -0.000027269 4 1 -0.000008306 -0.000000541 -0.000002129 5 1 -0.000008525 0.000000769 -0.000008913 6 6 -0.000158434 -0.000009057 0.000040796 7 1 -0.000013393 0.000002085 0.000014407 8 6 -0.000103952 0.000011492 -0.000030438 9 1 -0.000008895 -0.000001393 -0.000012539 10 1 -0.000008514 0.000000799 -0.000001481 11 6 0.000251455 0.000196427 -0.000004093 12 1 0.000254859 -0.000132252 0.000179166 13 1 -0.000214710 -0.000133187 -0.000181903 14 6 0.000253063 -0.000198562 -0.000005565 15 1 -0.000215028 0.000136835 -0.000183031 16 1 0.000254413 0.000128179 0.000177894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254859 RMS 0.000121204 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 = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579724232 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524922 0.739734 -0.221023 2 1 0 -2.147965 1.192795 -0.998518 3 6 0 -0.840295 1.508307 0.629785 4 1 0 -0.863875 2.587784 0.599384 5 1 0 -0.207877 1.118291 1.415579 6 6 0 -1.531500 -0.728574 -0.220177 7 1 0 -2.161213 -1.176913 -0.995032 8 6 0 -0.850753 -1.502289 0.629081 9 1 0 -0.212069 -1.117060 1.412174 10 1 0 -0.884020 -2.581545 0.599941 11 6 0 2.268060 0.655487 -0.422737 12 1 0 1.473350 1.252025 -0.853121 13 1 0 3.061197 1.250689 0.007763 14 6 0 2.263202 -0.671876 -0.423471 15 1 0 3.051959 -1.273343 0.006367 16 1 0 1.464171 -1.262109 -0.854548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 C 1.335400 2.112089 0.000000 4 H 2.127284 2.479550 1.080163 0.000000 5 H 2.134568 3.097960 1.081452 1.804417 0.000000 6 C 1.468324 2.162753 2.490751 3.480752 2.799748 7 H 2.162751 2.369747 3.405181 4.289311 3.859343 8 C 2.490752 3.405189 3.010614 4.090202 2.810571 9 H 2.799750 3.859346 2.810578 3.848551 2.235357 10 H 3.480752 4.289321 4.090195 5.169369 3.848535 11 C 3.799277 4.485700 3.390719 3.819361 3.118310 12 H 3.106707 3.624717 2.760008 3.058863 2.826908 13 H 4.620163 5.305782 3.959156 4.188559 3.561786 14 C 4.047655 4.823492 3.936272 4.631439 3.562729 15 H 5.005200 5.842161 4.824507 5.531160 4.281626 16 H 3.652863 4.369760 3.897308 4.728148 3.689922 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112088 0.000000 9 H 2.134570 3.097964 1.081459 0.000000 10 H 2.127282 2.479548 1.080162 1.804427 0.000000 11 C 4.048866 4.827388 3.935647 3.558070 4.632479 12 H 3.654110 4.373778 3.896745 3.685751 4.729149 13 H 5.006227 5.845718 4.823720 4.277017 5.531856 14 C 3.800567 4.489676 3.390305 3.113639 3.820892 15 H 4.621277 5.309357 3.958706 3.557330 4.189947 16 H 3.108236 3.629105 2.760020 2.822914 3.061119 11 12 13 14 15 11 C 0.000000 12 H 1.082890 0.000000 13 H 1.081046 1.806206 0.000000 14 C 1.327373 2.123644 2.125797 0.000000 15 H 2.125797 3.099711 2.524049 1.081046 0.000000 16 H 2.123646 2.514151 3.099713 1.082891 1.806204 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183505 1.9914850 1.4985103 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1425573887 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714174203691E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160136 0.000000697 0.000027834 2 1 -0.000017205 0.000000055 0.000005379 3 6 -0.000105180 0.000000487 -0.000016639 4 1 -0.000008640 0.000000060 -0.000001622 5 1 -0.000005380 0.000000155 -0.000004173 6 6 -0.000165411 0.000000473 0.000032555 7 1 -0.000018930 0.000000053 0.000006876 8 6 -0.000102052 0.000000644 -0.000018577 9 1 -0.000003811 -0.000000063 -0.000005452 10 1 -0.000009033 0.000000036 -0.000001194 11 6 0.000254149 -0.000000055 -0.000009208 12 1 0.000002293 -0.000000900 0.000038340 13 1 0.000040440 -0.000000960 -0.000040049 14 6 0.000255655 -0.000002165 -0.000011578 15 1 0.000040690 0.000000703 -0.000040432 16 1 0.000002552 0.000000780 0.000037942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255655 RMS 0.000067322 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 = 0.0004674542 Magnitude of analytic gradient = 0.0004664223 Magnitude of difference = 0.0000055910 Angle between gradients (degrees)= 0.6743 Pt 43 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 = 0.859982404 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26106 NET REACTION COORDINATE UP TO THIS POINT = 11.23091 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536284 0.739781 -0.219050 2 1 0 -2.162213 1.192846 -0.994246 3 6 0 -0.848013 1.508341 0.628822 4 1 0 -0.871355 2.587832 0.598175 5 1 0 -0.212926 1.118405 1.412511 6 6 0 -1.543346 -0.728537 -0.217775 7 1 0 -2.177358 -1.176883 -0.989148 8 6 0 -0.858179 -1.502233 0.627940 9 1 0 -0.215388 -1.117077 1.407724 10 1 0 -0.891925 -2.581501 0.599194 11 6 0 2.286344 0.655400 -0.423613 12 1 0 1.476181 1.251922 -0.825739 13 1 0 3.094917 1.250578 -0.021347 14 6 0 2.281625 -0.671957 -0.424562 15 1 0 3.085943 -1.273457 -0.023149 16 1 0 1.467276 -1.262122 -0.827589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094525 0.000000 3 C 1.335398 2.112110 0.000000 4 H 2.127271 2.479537 1.080178 0.000000 5 H 2.134624 3.098022 1.081459 1.804408 0.000000 6 C 1.468335 2.162779 2.490750 3.480754 2.799829 7 H 2.162782 2.369783 3.405203 4.289326 3.859443 8 C 2.490752 3.405208 3.010591 4.090195 2.810631 9 H 2.799835 3.859447 2.810644 3.848637 2.235488 10 H 3.480752 4.289333 4.090185 5.169374 3.848613 11 C 3.829027 4.517093 3.414574 3.840496 3.135614 12 H 3.115334 3.642774 2.753793 3.053377 2.807254 13 H 4.663477 5.346708 4.004479 4.231237 3.607665 14 C 4.075741 4.852806 3.957012 4.649032 3.578130 15 H 5.045442 5.879526 4.862044 5.563794 4.320262 16 H 3.660506 4.384955 3.893219 4.724843 3.675327 6 7 8 9 10 6 C 0.000000 7 H 1.094532 0.000000 8 C 1.335400 2.112122 0.000000 9 H 2.134639 3.098047 1.081475 0.000000 10 H 2.127267 2.479540 1.080178 1.804428 0.000000 11 C 4.077275 4.858160 3.955903 3.571292 4.650275 12 H 3.661882 4.390233 3.892016 3.669048 4.725833 13 H 5.046679 5.884394 4.860711 4.313485 5.564604 14 C 3.830974 4.522857 3.414013 3.128973 3.842636 15 H 4.665312 5.352086 4.004043 3.601477 4.233407 16 H 3.117760 3.649209 2.753899 2.801610 3.056518 11 12 13 14 15 11 C 0.000000 12 H 1.083470 0.000000 13 H 1.081594 1.807582 0.000000 14 C 1.327365 2.123910 2.126069 0.000000 15 H 2.126080 3.100488 2.524052 1.081602 0.000000 16 H 2.123901 2.514060 3.100468 1.083462 1.807578 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259162 1.9636486 1.4817218 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9582828406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000393 -0.000001 -0.000052 Rot= 1.000000 0.000001 -0.000199 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713772642793E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.39D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=1.72D-08 Max=1.00D-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 -0.000133106 0.000004247 0.000025332 2 1 -0.000011749 -0.000000412 0.000006424 3 6 -0.000100400 -0.000004538 -0.000015514 4 1 -0.000007786 -0.000000358 -0.000001572 5 1 -0.000007993 0.000000339 -0.000004850 6 6 -0.000139135 -0.000006613 0.000033938 7 1 -0.000011754 0.000001752 0.000011559 8 6 -0.000097096 0.000008656 -0.000019861 9 1 -0.000008205 -0.000001115 -0.000009598 10 1 -0.000008103 0.000000653 -0.000000691 11 6 0.000225190 0.000181913 -0.000007811 12 1 0.000243673 -0.000123323 0.000155423 13 1 -0.000206588 -0.000122586 -0.000157341 14 6 0.000228621 -0.000184058 -0.000009944 15 1 -0.000207828 0.000127247 -0.000159037 16 1 0.000242261 0.000118195 0.000153542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243673 RMS 0.000111077 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 = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575053543 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535953 0.739780 -0.219203 2 1 0 -2.161653 1.192843 -0.994579 3 6 0 -0.847932 1.508345 0.628856 4 1 0 -0.871263 2.587837 0.598188 5 1 0 -0.213102 1.118416 1.412752 6 6 0 -1.542998 -0.728538 -0.217941 7 1 0 -2.176729 -1.176884 -0.989528 8 6 0 -0.858110 -1.502239 0.627981 9 1 0 -0.215629 -1.117087 1.408008 10 1 0 -0.891818 -2.581507 0.599196 11 6 0 2.285953 0.655401 -0.423500 12 1 0 1.475273 1.251918 -0.823141 13 1 0 3.095063 1.250578 -0.023762 14 6 0 2.281233 -0.671956 -0.424448 15 1 0 3.086087 -1.273442 -0.025565 16 1 0 1.466366 -1.262126 -0.824993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094520 0.000000 3 C 1.335392 2.112096 0.000000 4 H 2.127265 2.479521 1.080179 0.000000 5 H 2.134614 3.098005 1.081455 1.804407 0.000000 6 C 1.468335 2.162778 2.490749 3.480752 2.799825 7 H 2.162774 2.369780 3.405191 4.289313 3.859427 8 C 2.490751 3.405201 3.010601 4.090205 2.810646 9 H 2.799826 3.859432 2.810654 3.848652 2.235510 10 H 3.480752 4.289327 4.090196 5.169385 3.848631 11 C 3.828293 4.516213 3.414118 3.840074 3.135520 12 H 3.113601 3.641444 2.751606 3.051408 2.804934 13 H 4.663199 5.345922 4.004942 4.231645 3.609016 14 C 4.075050 4.851986 3.956619 4.648684 3.578051 15 H 5.045178 5.878804 4.862419 5.564096 4.321388 16 H 3.659034 4.383852 3.891679 4.723576 3.673567 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112096 0.000000 9 H 2.134617 3.098010 1.081465 0.000000 10 H 2.127262 2.479517 1.080179 1.804421 0.000000 11 C 4.076569 4.857282 3.955522 3.571281 4.649916 12 H 3.660387 4.389064 3.890477 3.667337 4.724544 13 H 5.046406 5.883627 4.861105 4.314682 5.564905 14 C 3.830221 4.521913 3.413569 3.128955 3.842199 15 H 4.665015 5.351242 4.004518 3.602903 4.233804 16 H 3.116008 3.647805 2.751723 2.799364 3.054524 11 12 13 14 15 11 C 0.000000 12 H 1.082935 0.000000 13 H 1.081057 1.806302 0.000000 14 C 1.327366 2.123633 2.125795 0.000000 15 H 2.125794 3.099724 2.524036 1.081057 0.000000 16 H 2.123636 2.514060 3.099727 1.082934 1.806298 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260369 1.9642966 1.4820715 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9675850779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713765409152E-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 -0.000136785 0.000000597 0.000021292 2 1 -0.000013623 0.000000038 0.000003523 3 6 -0.000101279 0.000000556 -0.000007802 4 1 -0.000008115 0.000000062 -0.000001054 5 1 -0.000006646 0.000000159 -0.000002149 6 6 -0.000144200 0.000000431 0.000027953 7 1 -0.000016055 0.000000036 0.000005634 8 6 -0.000096804 0.000000749 -0.000010528 9 1 -0.000004427 -0.000000030 -0.000003953 10 1 -0.000008662 0.000000049 -0.000000449 11 6 0.000228492 -0.000000101 -0.000011930 12 1 0.000004203 -0.000000885 0.000033395 13 1 0.000034107 -0.000000889 -0.000035392 14 6 0.000230737 -0.000002161 -0.000015401 15 1 0.000034476 0.000000701 -0.000035951 16 1 0.000004582 0.000000687 0.000032812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230737 RMS 0.000060245 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 = 0.0004181833 Magnitude of analytic gradient = 0.0004173922 Magnitude of difference = 0.0000051399 Angle between gradients (degrees)= 0.6965 Pt 44 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 = 0.867209508 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 11.49202 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232769 0.704198 -0.282995 2 1 0 -1.820650 1.232341 -1.032970 3 6 0 -0.330283 1.406327 0.509346 4 1 0 -0.225004 2.478091 0.401843 5 1 0 -0.047300 1.043978 1.493593 6 6 0 -1.238076 -0.695206 -0.283106 7 1 0 -1.830320 -1.218776 -1.032856 8 6 0 -0.341208 -1.404354 0.509330 9 1 0 -0.054790 -1.044137 1.493321 10 1 0 -0.243825 -2.476823 0.401574 11 6 0 1.469731 0.693073 -0.242984 12 1 0 1.334917 1.236084 -1.171240 13 1 0 2.025775 1.236886 0.511095 14 6 0 1.464365 -0.703292 -0.243441 15 1 0 2.015965 -1.251806 0.510525 16 1 0 1.324701 -1.244734 -1.171839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089496 0.000000 3 C 1.391140 2.151791 0.000000 4 H 2.152043 2.481263 1.082274 0.000000 5 H 2.162648 3.092534 1.086332 1.811126 0.000000 6 C 1.399414 2.148750 2.422501 3.400776 2.756695 7 H 2.148765 2.451136 3.394063 4.278110 3.831730 8 C 2.422530 3.394053 2.810703 3.885671 2.655087 9 H 2.756739 3.831809 2.654972 3.691394 2.088129 10 H 3.400814 4.278106 3.885607 4.954949 3.691499 11 C 2.702819 3.426586 2.077206 2.544448 2.332427 12 H 2.768554 3.158597 2.371970 2.539788 3.008116 13 H 3.395945 4.144773 2.362144 2.572651 2.302207 14 C 3.042553 3.893759 2.870182 3.659448 2.890566 15 H 3.874261 4.824208 3.545498 4.352687 3.239462 16 H 3.336020 4.006048 3.548730 4.328682 3.771620 6 7 8 9 10 6 C 0.000000 7 H 1.089497 0.000000 8 C 1.391121 2.151797 0.000000 9 H 2.162779 3.092664 1.086292 0.000000 10 H 2.152088 2.481378 1.082259 1.811142 0.000000 11 C 3.043213 3.894792 2.871355 2.890816 3.660596 12 H 3.337507 4.008019 3.550440 3.772344 4.330340 13 H 3.875107 4.825301 3.546655 3.239844 4.353701 14 C 2.702744 3.426930 2.078039 2.332456 2.545460 15 H 3.395355 4.144518 2.362105 2.301531 2.572778 16 H 2.767607 3.158187 2.372142 3.007709 2.540461 11 12 13 14 15 11 C 0.000000 12 H 1.083833 0.000000 13 H 1.083306 1.818663 0.000000 14 C 1.396375 2.153775 2.156107 0.000000 15 H 2.156085 3.079246 2.488712 1.083326 0.000000 16 H 2.153811 2.480839 3.079320 1.083784 1.818858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4152572 3.9039697 2.4733740 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1617658033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.002146 0.000010 0.000332 Rot= 0.999953 0.000029 0.009665 -0.000005 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111551445569 A.U. after 17 cycles NFock= 16 Conv=0.33D-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=5.61D-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=1.57D-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 -0.002133320 -0.005714685 -0.002660536 2 1 -0.000441772 0.000178244 0.000569385 3 6 0.015790403 -0.003702158 -0.003180491 4 1 0.000277273 -0.000204086 -0.000179490 5 1 -0.001113683 0.000429663 0.000473699 6 6 -0.002125822 0.005708479 -0.002579197 7 1 -0.000426471 -0.000175127 0.000555705 8 6 0.015807529 0.003636359 -0.003235368 9 1 -0.001139151 -0.000421656 0.000484168 10 1 0.000277371 0.000209229 -0.000178842 11 6 -0.014027878 0.008204100 0.005651737 12 1 0.000837305 -0.000322249 -0.000213964 13 1 0.000788809 -0.000334502 -0.000471607 14 6 -0.014029276 -0.008127097 0.005688260 15 1 0.000797330 0.000326638 -0.000501829 16 1 0.000861353 0.000308849 -0.000221631 ------------------------------------------------------------------- Cartesian Forces: Max 0.015807529 RMS 0.005071268 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 = 0.000019728 at pt 45 Maximum DWI gradient std dev = 0.028276773 at pt 32 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 = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.26126 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235039 0.698033 -0.285824 2 1 0 -1.827025 1.235123 -1.025637 3 6 0 -0.313025 1.402270 0.505575 4 1 0 -0.221960 2.475833 0.399632 5 1 0 -0.061788 1.049122 1.502116 6 6 0 -1.240339 -0.689028 -0.285886 7 1 0 -1.836563 -1.221505 -1.025643 8 6 0 -0.323916 -1.400382 0.505527 9 1 0 -0.069510 -1.049175 1.501920 10 1 0 -0.240736 -2.474537 0.399343 11 6 0 1.454280 0.701779 -0.236719 12 1 0 1.346119 1.232751 -1.175624 13 1 0 2.037545 1.233440 0.505771 14 6 0 1.448905 -0.711916 -0.237164 15 1 0 2.027912 -1.248525 0.505056 16 1 0 1.336129 -1.241526 -1.176262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089145 0.000000 3 C 1.404411 2.159802 0.000000 4 H 2.157951 2.479312 1.082614 0.000000 5 H 2.167143 3.088720 1.086705 1.810146 0.000000 6 C 1.387071 2.143313 2.420713 3.394610 2.758097 7 H 2.143313 2.456646 3.398528 4.278862 3.833424 8 C 2.420687 3.398483 2.802674 3.879001 2.657437 9 H 2.758119 3.833461 2.657365 3.696480 2.098312 10 H 3.394597 4.278839 3.878936 4.950406 3.696526 11 C 2.689769 3.416696 2.040846 2.522298 2.332950 12 H 2.782094 3.176688 2.368106 2.546675 3.030877 13 H 3.409264 4.156935 2.356625 2.580730 2.331067 14 C 3.032141 3.891576 2.850586 3.655002 2.899749 15 H 3.880906 4.834467 3.536482 4.352457 3.261926 16 H 3.341507 4.020201 3.540896 4.327798 3.791431 6 7 8 9 10 6 C 0.000000 7 H 1.089153 0.000000 8 C 1.404347 2.159763 0.000000 9 H 2.167210 3.088810 1.086678 0.000000 10 H 2.157959 2.479383 1.082591 1.810152 0.000000 11 C 3.032777 3.892437 2.851665 2.900111 3.656042 12 H 3.342848 4.021857 3.542411 3.792155 4.329274 13 H 3.881639 4.835358 3.537445 3.262257 4.353272 14 C 2.689783 3.416969 2.041684 2.333183 2.523265 15 H 3.408826 4.156674 2.356726 2.330807 2.580900 16 H 2.781404 3.176328 2.368417 3.030756 2.547421 11 12 13 14 15 11 C 0.000000 12 H 1.084054 0.000000 13 H 1.083583 1.818010 0.000000 14 C 1.413705 2.161712 2.163991 0.000000 15 H 2.164018 3.073476 2.481984 1.083554 0.000000 16 H 2.161744 2.474297 3.073544 1.084026 1.818088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4262642 3.9378254 2.4884641 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2388758621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000216 -0.000002 0.000161 Rot= 1.000000 -0.000001 -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) = 0.107296336545 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=2.65D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004047116 -0.010428524 -0.005177488 2 1 -0.001039486 0.000456061 0.001253713 3 6 0.032873115 -0.007960099 -0.007416607 4 1 0.000493707 -0.000407204 -0.000362056 5 1 -0.002338184 0.000880265 0.001117857 6 6 -0.003995960 0.010463995 -0.005154075 7 1 -0.001036414 -0.000447624 0.001247149 8 6 0.032928826 0.007748972 -0.007425605 9 1 -0.002353841 -0.000862572 0.001120037 10 1 0.000502731 0.000407089 -0.000365382 11 6 -0.029476353 0.016347989 0.012083113 12 1 0.001748253 -0.000642638 -0.000539833 13 1 0.001750860 -0.000655447 -0.000956694 14 6 -0.029539250 -0.016166392 0.012078873 15 1 0.001766672 0.000639502 -0.000962521 16 1 0.001762440 0.000626627 -0.000540481 ------------------------------------------------------------------- Cartesian Forces: Max 0.032928826 RMS 0.010510547 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 = 0.000013475 at pt 17 Maximum DWI gradient std dev = 0.010494509 at pt 13 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 0.52248 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237148 0.692688 -0.288554 2 1 0 -1.833941 1.238211 -1.017612 3 6 0 -0.295666 1.398119 0.501551 4 1 0 -0.218921 2.473485 0.397392 5 1 0 -0.076216 1.054504 1.509637 6 6 0 -1.242420 -0.683665 -0.288608 7 1 0 -1.843472 -1.224536 -1.017646 8 6 0 -0.306528 -1.396345 0.501499 9 1 0 -0.084018 -1.054444 1.509460 10 1 0 -0.237643 -2.472192 0.397084 11 6 0 1.438690 0.710346 -0.230289 12 1 0 1.356934 1.228860 -1.179415 13 1 0 2.048891 1.229506 0.500133 14 6 0 1.433278 -0.720384 -0.230736 15 1 0 2.039349 -1.244691 0.499394 16 1 0 1.347014 -1.237736 -1.180060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088706 0.000000 3 C 1.417140 2.167883 0.000000 4 H 2.162995 2.477181 1.083121 0.000000 5 H 2.170752 3.083883 1.087413 1.808580 0.000000 6 C 1.376363 2.138914 2.419611 3.389062 2.759519 7 H 2.138914 2.462765 3.403231 4.279820 3.834629 8 C 2.419566 3.403171 2.794486 3.872222 2.660084 9 H 2.759535 3.834656 2.660026 3.701510 2.108962 10 H 3.389038 4.279792 3.872156 4.945713 3.701543 11 C 2.676531 3.407144 2.004149 2.500064 2.332536 12 H 2.794704 3.194988 2.363341 2.553181 3.052101 13 H 3.421732 4.168934 2.350613 2.588631 2.359195 14 C 3.021803 3.889728 2.830821 3.650358 2.908212 15 H 3.887124 4.844428 3.526577 4.351439 3.283672 16 H 3.346523 4.034250 3.531847 4.325930 3.809779 6 7 8 9 10 6 C 0.000000 7 H 1.088716 0.000000 8 C 1.417066 2.167837 0.000000 9 H 2.170811 3.083971 1.087378 0.000000 10 H 2.163002 2.477255 1.083095 1.808588 0.000000 11 C 3.022420 3.890539 2.831864 2.908582 3.651334 12 H 3.347824 4.035829 3.533311 3.810494 4.327333 13 H 3.887809 4.845252 3.527477 3.283972 4.352175 14 C 2.676575 3.407416 2.004998 2.332824 2.500993 15 H 3.421359 4.168706 2.350775 2.359049 2.588807 16 H 2.794074 3.194644 2.363684 3.052043 2.553900 11 12 13 14 15 11 C 0.000000 12 H 1.084611 0.000000 13 H 1.084153 1.816504 0.000000 14 C 1.430741 2.169187 2.171456 0.000000 15 H 2.171497 3.066357 2.474216 1.084117 0.000000 16 H 2.169215 2.466616 3.066425 1.084578 1.816574 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4375059 3.9726981 2.5033696 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3254574507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000159 -0.000001 0.000164 Rot= 1.000000 -0.000001 -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) = 0.100377318864 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=9.28D-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=2.62D-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=9.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.46D-09 Max=1.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004997185 -0.012381446 -0.006888049 2 1 -0.001581663 0.000720730 0.001897294 3 6 0.046225156 -0.011573915 -0.011338834 4 1 0.000731212 -0.000573678 -0.000532917 5 1 -0.003160075 0.001248618 0.001417710 6 6 -0.004928883 0.012428433 -0.006873361 7 1 -0.001582555 -0.000707581 0.001892598 8 6 0.046307234 0.011264653 -0.011344502 9 1 -0.003175928 -0.001223740 0.001421668 10 1 0.000743764 0.000572050 -0.000537360 11 6 -0.041920845 0.022068841 0.017447345 12 1 0.002305207 -0.000973751 -0.000663007 13 1 0.002360294 -0.000988606 -0.001335111 14 6 -0.042024451 -0.021801474 0.017439748 15 1 0.002379260 0.000968884 -0.001338706 16 1 0.002319459 0.000951983 -0.000664515 ------------------------------------------------------------------- Cartesian Forces: Max 0.046307234 RMS 0.014732406 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 = 0.000021070 at pt 28 Maximum DWI gradient std dev = 0.006501432 at pt 24 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 0.78372 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238900 0.688350 -0.291081 2 1 0 -1.841305 1.241636 -1.008830 3 6 0 -0.278215 1.393690 0.497074 4 1 0 -0.215412 2.470916 0.394888 5 1 0 -0.089928 1.059984 1.515897 6 6 0 -1.244148 -0.679310 -0.291130 7 1 0 -1.850847 -1.227900 -1.008882 8 6 0 -0.289045 -1.392033 0.497020 9 1 0 -0.097796 -1.059817 1.515737 10 1 0 -0.234079 -2.469633 0.394560 11 6 0 1.422752 0.718465 -0.223609 12 1 0 1.366807 1.224445 -1.182354 13 1 0 2.059285 1.225046 0.494413 14 6 0 1.417299 -0.728401 -0.224059 15 1 0 2.049824 -1.240317 0.493661 16 1 0 1.356947 -1.233414 -1.183006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088201 0.000000 3 C 1.428848 2.175803 0.000000 4 H 2.166939 2.474891 1.083883 0.000000 5 H 2.173342 3.078078 1.088490 1.806415 0.000000 6 C 1.367670 2.135819 2.419012 3.384205 2.760926 7 H 2.135821 2.469554 3.407903 4.280941 3.835330 8 C 2.418951 3.407831 2.785744 3.865001 2.662733 9 H 2.760942 3.835355 2.662690 3.706239 2.119816 10 H 3.384173 4.280911 3.864934 4.940584 3.706261 11 C 2.662677 3.397698 1.966876 2.477338 2.330390 12 H 2.805615 3.212848 2.356952 2.558281 3.070779 13 H 3.432648 4.180265 2.343577 2.595447 2.385328 14 C 3.011158 3.887855 2.810350 3.644787 2.915048 15 H 3.892465 4.853706 3.515362 4.349057 3.303769 16 H 3.350691 4.047842 3.521093 4.322513 3.825859 6 7 8 9 10 6 C 0.000000 7 H 1.088210 0.000000 8 C 1.428768 2.175754 0.000000 9 H 2.173402 3.078171 1.088452 0.000000 10 H 2.166949 2.474972 1.083854 1.806431 0.000000 11 C 3.011758 3.888629 2.811362 2.915421 3.645708 12 H 3.351962 4.049368 3.522514 3.826567 4.323853 13 H 3.893112 4.854479 3.516215 3.304043 4.349729 14 C 2.662745 3.397973 1.967733 2.330717 2.478231 15 H 3.432328 4.180074 2.343787 2.385266 2.595621 16 H 2.805025 3.212520 2.357315 3.070770 2.558967 11 12 13 14 15 11 C 0.000000 12 H 1.085513 0.000000 13 H 1.085060 1.814132 0.000000 14 C 1.446876 2.175887 2.178142 0.000000 15 H 2.178192 3.057873 2.465381 1.085020 0.000000 16 H 2.175914 2.457878 3.057947 1.085476 1.814205 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4501709 4.0099813 2.5187348 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4332048206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000111 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) = 0.916046354139E-01 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.69D-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=6.28D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.22D-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 -0.004821029 -0.011816568 -0.007530761 2 1 -0.001970421 0.000934666 0.002427900 3 6 0.054748381 -0.014421879 -0.014755738 4 1 0.001000008 -0.000722600 -0.000701149 5 1 -0.003492605 0.001472587 0.001366980 6 6 -0.004755634 0.011864695 -0.007519748 7 1 -0.001974360 -0.000918341 0.002424208 8 6 0.054857750 0.014053644 -0.014761735 9 1 -0.003509461 -0.001445113 0.001371113 10 1 0.001014870 0.000719224 -0.000706061 11 6 -0.050459720 0.024626924 0.021331412 12 1 0.002439467 -0.001263246 -0.000575277 13 1 0.002516617 -0.001281285 -0.001558364 14 6 -0.050586814 -0.024303562 0.021325297 15 1 0.002537993 0.001261151 -0.001561334 16 1 0.002454959 0.001239704 -0.000576742 ------------------------------------------------------------------- Cartesian Forces: Max 0.054857750 RMS 0.017436829 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 = 0.000018813 at pt 45 Maximum DWI gradient std dev = 0.004529033 at pt 35 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.04495 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240263 0.684938 -0.293384 2 1 0 -1.848987 1.245362 -0.999304 3 6 0 -0.260725 1.388976 0.492123 4 1 0 -0.211277 2.468105 0.392049 5 1 0 -0.102605 1.065448 1.520778 6 6 0 -1.245492 -0.675884 -0.293431 7 1 0 -1.858547 -1.231563 -0.999367 8 6 0 -0.271517 -1.387437 0.492067 9 1 0 -0.110534 -1.065181 1.520633 10 1 0 -0.229886 -2.466838 0.391703 11 6 0 1.406482 0.726058 -0.216683 12 1 0 1.375454 1.219556 -1.184346 13 1 0 2.068408 1.220109 0.488765 14 6 0 1.400989 -0.735890 -0.217134 15 1 0 2.059027 -1.235452 0.488002 16 1 0 1.365651 -1.228610 -1.185003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087632 0.000000 3 C 1.439508 2.183473 0.000000 4 H 2.169866 2.472460 1.084888 0.000000 5 H 2.174911 3.071324 1.089864 1.803687 0.000000 6 C 1.360832 2.133929 2.418782 3.379963 2.762205 7 H 2.133931 2.476943 3.412447 4.282182 3.835456 8 C 2.418707 3.412364 2.776434 3.857310 2.665224 9 H 2.762221 3.835481 2.665197 3.710520 2.130643 10 H 3.379926 4.282151 3.857244 4.934978 3.710533 11 C 2.648175 3.388252 1.929105 2.454063 2.326220 12 H 2.814534 3.229849 2.348687 2.561564 3.086439 13 H 3.441725 4.190581 2.335249 2.600732 2.408790 14 C 3.000130 3.885807 2.789156 3.638144 2.919923 15 H 3.896637 4.862006 3.502697 4.345092 3.321659 16 H 3.353720 4.060655 3.508505 4.317349 3.839235 6 7 8 9 10 6 C 0.000000 7 H 1.087640 0.000000 8 C 1.439424 2.183423 0.000000 9 H 2.174973 3.071422 1.089823 0.000000 10 H 2.169879 2.472552 1.084856 1.803710 0.000000 11 C 3.000716 3.886552 2.790138 2.920298 3.639013 12 H 3.354963 4.062138 3.509884 3.839935 4.318628 13 H 3.897249 4.862737 3.503507 3.321911 4.345705 14 C 2.648260 3.388533 1.929963 2.326579 2.454917 15 H 3.441453 4.190426 2.335499 2.408800 2.600905 16 H 2.813978 3.229539 2.349066 3.086470 2.562215 11 12 13 14 15 11 C 0.000000 12 H 1.086681 0.000000 13 H 1.086227 1.810935 0.000000 14 C 1.461958 2.181724 2.183958 0.000000 15 H 2.184014 3.048129 2.455580 1.086184 0.000000 16 H 2.181751 2.448186 3.048212 1.086643 1.811012 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4646234 4.0499911 2.5347205 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5658732035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000064 0.000000 0.000170 Rot= 1.000000 -0.000001 -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) = 0.817290414182E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.88D-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=3.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.55D-09 Max=5.89D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003928027 -0.010004205 -0.007434058 2 1 -0.002213446 0.001093661 0.002844766 3 6 0.059447002 -0.016529383 -0.017595718 4 1 0.001278700 -0.000847696 -0.000862836 5 1 -0.003454253 0.001571515 0.001103670 6 6 -0.003875090 0.010047409 -0.007425215 7 1 -0.002219682 -0.001075384 0.002841907 8 6 0.059583092 0.016131677 -0.017604521 9 1 -0.003471569 -0.001544421 0.001107611 10 1 0.001295075 0.000842434 -0.000867884 11 6 -0.055782537 0.024893541 0.023950869 12 1 0.002265548 -0.001488203 -0.000364179 13 1 0.002345442 -0.001507878 -0.001637744 14 6 -0.055920884 -0.024538088 0.023949130 15 1 0.002368337 0.001489578 -0.001640362 16 1 0.002282291 0.001465445 -0.000365438 ------------------------------------------------------------------- Cartesian Forces: Max 0.059583092 RMS 0.018978394 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 = 0.000013995 at pt 45 Maximum DWI gradient std dev = 0.003303148 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 1.30617 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241233 0.682315 -0.295465 2 1 0 -1.856881 1.249347 -0.989035 3 6 0 -0.243250 1.384006 0.486707 4 1 0 -0.206429 2.465060 0.388827 5 1 0 -0.114028 1.070804 1.524256 6 6 0 -1.246448 -0.673250 -0.295509 7 1 0 -1.866465 -1.235483 -0.989107 8 6 0 -0.254000 -1.382584 0.486648 9 1 0 -0.122016 -1.070447 1.524125 10 1 0 -0.224981 -2.463813 0.388463 11 6 0 1.389929 0.733094 -0.209526 12 1 0 1.382683 1.214260 -1.185376 13 1 0 2.076063 1.214767 0.483333 14 6 0 1.384395 -0.742820 -0.209977 15 1 0 2.066762 -1.230170 0.482562 16 1 0 1.372938 -1.223389 -1.186037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087009 0.000000 3 C 1.449183 2.190834 0.000000 4 H 2.171924 2.469909 1.086101 0.000000 5 H 2.175522 3.063665 1.091468 1.800468 0.000000 6 C 1.355575 2.133070 2.418795 3.376232 2.763267 7 H 2.133074 2.484848 3.416807 4.283508 3.834969 8 C 2.418706 3.416713 2.766610 3.849181 2.667458 9 H 2.763282 3.834994 2.667447 3.714275 2.141266 10 H 3.376189 4.283475 3.849117 4.928909 3.714277 11 C 2.633055 3.378746 1.890952 2.430246 2.319900 12 H 2.821319 3.245698 2.338447 2.562790 3.098843 13 H 3.448838 4.199656 2.325482 2.604215 2.429145 14 C 2.988686 3.883495 2.767307 3.630398 2.922682 15 H 3.899456 4.869145 3.488565 4.339459 3.336982 16 H 3.355401 4.072464 3.494086 4.310366 3.849685 6 7 8 9 10 6 C 0.000000 7 H 1.087017 0.000000 8 C 1.449096 2.190784 0.000000 9 H 2.175587 3.063768 1.091424 0.000000 10 H 2.171942 2.470013 1.086066 1.800499 0.000000 11 C 2.989261 3.884217 2.768257 2.923060 3.631217 12 H 3.356618 4.073908 3.495424 3.850377 4.311586 13 H 3.900037 4.869839 3.489332 3.337215 4.340019 14 C 2.633153 3.379031 1.891804 2.320285 2.431058 15 H 3.448611 4.199537 2.325765 2.429220 2.604384 16 H 2.820794 3.245406 2.338833 3.098911 2.563405 11 12 13 14 15 11 C 0.000000 12 H 1.088052 0.000000 13 H 1.087586 1.807032 0.000000 14 C 1.475924 2.186680 2.188889 0.000000 15 H 2.188948 3.037305 2.444955 1.087541 0.000000 16 H 2.186706 2.437668 3.037398 1.088011 1.807114 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4810438 4.0928276 2.5513940 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7252020902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.712864933645E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-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=2.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002716502 -0.007908620 -0.006938399 2 1 -0.002340877 0.001201519 0.003165020 3 6 0.061389089 -0.017914376 -0.019805969 4 1 0.001541351 -0.000940313 -0.001011492 5 1 -0.003179795 0.001580787 0.000746490 6 6 -0.002677708 0.007944079 -0.006930901 7 1 -0.002348748 -0.001182245 0.003162934 8 6 0.061550068 0.017508359 -0.019819506 9 1 -0.003196880 -0.001555880 0.000749940 10 1 0.001558609 0.000933259 -0.001016501 11 6 -0.058630502 0.023794718 0.025559744 12 1 0.001908893 -0.001645902 -0.000107452 13 1 0.001983286 -0.001663374 -0.001603725 14 6 -0.058773546 -0.023425579 0.025564232 15 1 0.002006754 0.001648133 -0.001606076 16 1 0.001926509 0.001625434 -0.000108339 ------------------------------------------------------------------- Cartesian Forces: Max 0.061550068 RMS 0.019695486 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 = 0.000010183 at pt 45 Maximum DWI gradient std dev = 0.002475214 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.56740 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241824 0.680325 -0.297335 2 1 0 -1.864911 1.253551 -0.978013 3 6 0 -0.225838 1.378827 0.480852 4 1 0 -0.200840 2.461811 0.385188 5 1 0 -0.124078 1.076001 1.526386 6 6 0 -1.247030 -0.671251 -0.297377 7 1 0 -1.874524 -1.239620 -0.978090 8 6 0 -0.236539 -1.377519 0.480789 9 1 0 -0.132122 -1.075565 1.526266 10 1 0 -0.219334 -2.460591 0.384808 11 6 0 1.373151 0.739573 -0.202162 12 1 0 1.388408 1.208619 -1.185493 13 1 0 2.082169 1.209097 0.478242 14 6 0 1.367577 -0.749195 -0.202611 15 1 0 2.072946 -1.224547 0.477465 16 1 0 1.378723 -1.217812 -1.186155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086345 0.000000 3 C 1.457981 2.197849 0.000000 4 H 2.173288 2.467254 1.087488 0.000000 5 H 2.175287 3.055165 1.093251 1.796856 0.000000 6 C 1.351586 2.133050 2.418945 3.372905 2.764059 7 H 2.133055 2.493189 3.420956 4.284896 3.833870 8 C 2.418843 3.420852 2.756367 3.840687 2.669398 9 H 2.764075 3.833895 2.669404 3.717501 2.151582 10 H 3.372856 4.284863 3.840625 4.922437 3.717493 11 C 2.617377 3.369149 1.852545 2.405937 2.311440 12 H 2.825959 3.260238 2.326256 2.561882 3.107972 13 H 3.453991 4.207386 2.314241 2.605779 2.446190 14 C 2.976823 3.880878 2.744918 3.621602 2.923321 15 H 3.900840 4.875049 3.473036 4.332188 3.349578 16 H 3.355621 4.083151 3.477940 4.301601 3.857184 6 7 8 9 10 6 C 0.000000 7 H 1.086353 0.000000 8 C 1.457892 2.197803 0.000000 9 H 2.175354 3.055270 1.093207 0.000000 10 H 2.173310 2.467370 1.087452 1.796893 0.000000 11 C 2.977388 3.881580 2.745834 2.923702 3.622373 12 H 3.356814 4.084559 3.479233 3.857868 4.302764 13 H 3.901392 4.875709 3.473759 3.349794 4.332696 14 C 2.617484 3.369436 1.853379 2.311845 2.406703 15 H 3.453804 4.207302 2.314548 2.446324 2.605943 16 H 2.825462 3.259967 2.326646 3.108072 2.562462 11 12 13 14 15 11 C 0.000000 12 H 1.089576 0.000000 13 H 1.089087 1.802586 0.000000 14 C 1.488778 2.190782 2.192969 0.000000 15 H 2.193028 3.025610 2.433662 1.089040 0.000000 16 H 2.190806 2.426451 3.025714 1.089535 1.802671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4994697 4.1384482 2.5687555 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9113691612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000027 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) = 0.606565060519E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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=1.59D-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 -0.001434113 -0.005999617 -0.006256446 2 1 -0.002379962 0.001263647 0.003403655 3 6 0.061266112 -0.018596284 -0.021354364 4 1 0.001766863 -0.000995191 -0.001142498 5 1 -0.002772277 0.001531853 0.000371974 6 6 -0.001407285 0.006026535 -0.006249778 7 1 -0.002388888 -0.001244125 0.003402300 8 6 0.061449349 0.018197706 -0.021374196 9 1 -0.002788497 -0.001510105 0.000374674 10 1 0.001784472 0.000986643 -0.001147361 11 6 -0.059492823 0.021925815 0.026323490 12 1 0.001465294 -0.001741942 0.000144300 13 1 0.001531453 -0.001751482 -0.001486483 14 6 -0.059637564 -0.021557644 0.026335384 15 1 0.001554606 0.001739744 -0.001488557 16 1 0.001483259 0.001724446 0.000143906 ------------------------------------------------------------------- Cartesian Forces: Max 0.061449349 RMS 0.019788758 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= -0.0038916271 Current lowest Hessian eigenvalue = 0.0003080194 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007932 at pt 45 Maximum DWI gradient std dev = 0.001966805 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 = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.82863 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242059 0.678821 -0.299015 2 1 0 -1.873039 1.257942 -0.966195 3 6 0 -0.208532 1.373497 0.474593 4 1 0 -0.194514 2.458405 0.381102 5 1 0 -0.132724 1.081029 1.527270 6 6 0 -1.247259 -0.669740 -0.299055 7 1 0 -1.882684 -1.243944 -0.966276 8 6 0 -0.219178 -1.372300 0.474522 9 1 0 -0.140820 -1.080525 1.527158 10 1 0 -0.212948 -2.457215 0.380705 11 6 0 1.356205 0.745515 -0.194614 12 1 0 1.392629 1.202679 -1.184783 13 1 0 2.086730 1.203164 0.473589 14 6 0 1.350589 -0.755033 -0.195058 15 1 0 2.077584 -1.218649 0.472806 16 1 0 1.383003 -1.211926 -1.185446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085654 0.000000 3 C 1.466023 2.204497 0.000000 4 H 2.174127 2.464501 1.089019 0.000000 5 H 2.174330 3.045876 1.095177 1.792954 0.000000 6 C 1.348571 2.133691 2.419153 3.369893 2.764569 7 H 2.133697 2.501905 3.424892 4.286343 3.832184 8 C 2.419038 3.424777 2.745818 3.831924 2.671063 9 H 2.764586 3.832209 2.671087 3.720263 2.161570 10 H 3.369839 4.286308 3.831865 4.915654 3.720244 11 C 2.601216 3.359455 1.814001 2.381212 2.300948 12 H 2.828532 3.273442 2.312233 2.558880 3.113957 13 H 3.457266 4.213757 2.301573 2.605428 2.459905 14 C 2.964552 3.877950 2.722119 3.611854 2.921944 15 H 3.900786 4.879718 3.456234 4.323375 3.359446 16 H 3.354346 4.092693 3.460221 4.291150 3.861852 6 7 8 9 10 6 C 0.000000 7 H 1.085661 0.000000 8 C 1.465934 2.204457 0.000000 9 H 2.174398 3.045982 1.095132 0.000000 10 H 2.174153 2.464630 1.088981 1.792995 0.000000 11 C 2.965110 3.878635 2.722997 2.922328 3.612577 12 H 3.355514 4.094067 3.461464 3.862526 4.292255 13 H 3.901311 4.880348 3.456910 3.359646 4.323832 14 C 2.601327 3.359742 1.814807 2.301364 2.381927 15 H 3.457116 4.213706 2.301896 2.460092 2.605583 16 H 2.828062 3.273190 2.312618 3.114085 2.559421 11 12 13 14 15 11 C 0.000000 12 H 1.091220 0.000000 13 H 1.090690 1.797770 0.000000 14 C 1.500559 2.194074 2.196254 0.000000 15 H 2.196310 3.013237 2.421831 1.090644 0.000000 16 H 2.194093 2.414624 3.013353 1.091178 1.797856 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5198381 4.1867316 2.5867596 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1235602709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.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) = 0.501340915715E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-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=2.09D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216432 -0.004432823 -0.005500469 2 1 -0.002351237 0.001285128 0.003569421 3 6 0.059451980 -0.018588750 -0.022214641 4 1 0.001939646 -0.001009139 -0.001252824 5 1 -0.002304106 0.001449236 0.000025797 6 6 -0.000198116 0.004451510 -0.005494328 7 1 -0.002360676 -0.001265942 0.003568776 8 6 0.059654072 0.018210332 -0.022241953 9 1 -0.002318939 -0.001431033 0.000027560 10 1 0.001957132 0.000999510 -0.001257482 11 6 -0.058635721 0.019610763 0.026326335 12 1 0.001002512 -0.001784011 0.000361034 13 1 0.001059146 -0.001778690 -0.001311512 14 6 -0.058780754 -0.019256158 0.026346264 15 1 0.001081208 0.001770380 -0.001313265 16 1 0.001020286 0.001769687 0.000361284 ------------------------------------------------------------------- Cartesian Forces: Max 0.059654072 RMS 0.019355493 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 = 0.000006792 at pt 67 Maximum DWI gradient std dev = 0.001660165 at pt 47 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 2.08987 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241959 0.677680 -0.300526 2 1 0 -1.881267 1.262505 -0.953498 3 6 0 -0.191367 1.368077 0.467958 4 1 0 -0.187463 2.454896 0.376519 5 1 0 -0.139999 1.085921 1.527030 6 6 0 -1.247154 -0.668595 -0.300564 7 1 0 -1.890945 -1.248441 -0.953580 8 6 0 -0.201951 -1.366988 0.467879 9 1 0 -0.148143 -1.085359 1.526923 10 1 0 -0.205835 -2.453741 0.376107 11 6 0 1.339142 0.750941 -0.186901 12 1 0 1.395401 1.196454 -1.183352 13 1 0 2.089808 1.197012 0.469446 14 6 0 1.333483 -0.760357 -0.187339 15 1 0 2.080736 -1.212522 0.468657 16 1 0 1.385837 -1.205747 -1.184013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084946 0.000000 3 C 1.473418 2.210757 0.000000 4 H 2.174592 2.461649 1.090666 0.000000 5 H 2.172772 3.035822 1.097216 1.788860 0.000000 6 C 1.346285 2.134846 2.419368 3.367133 2.764818 7 H 2.134855 2.510965 3.428630 4.287857 3.829945 8 C 2.419242 3.428505 2.735085 3.823003 2.672527 9 H 2.764834 3.829970 2.672568 3.722684 2.171295 10 H 3.367074 4.287821 3.822949 4.908672 3.722656 11 C 2.584639 3.349686 1.775431 2.356146 2.288586 12 H 2.829166 3.285384 2.296544 2.553886 3.117024 13 H 3.458790 4.218826 2.287580 2.603242 2.470397 14 C 2.951892 3.874737 2.699039 3.601259 2.918724 15 H 3.899335 4.883211 3.438305 4.313139 3.366698 16 H 3.351591 4.101143 3.441097 4.279117 3.863893 6 7 8 9 10 6 C 0.000000 7 H 1.084951 0.000000 8 C 1.473332 2.210724 0.000000 9 H 2.172838 3.035926 1.097171 0.000000 10 H 2.174621 2.461790 1.090628 1.788904 0.000000 11 C 2.952444 3.875408 2.699875 2.919110 3.601933 12 H 3.352733 4.102485 3.442286 3.864555 4.280163 13 H 3.899835 4.883814 3.438932 3.366883 4.313547 14 C 2.584749 3.349968 1.776194 2.289003 2.356803 15 H 3.458672 4.218803 2.287907 2.470628 2.603382 16 H 2.828720 3.285152 2.296914 3.117172 2.554385 11 12 13 14 15 11 C 0.000000 12 H 1.092960 0.000000 13 H 1.092369 1.792746 0.000000 14 C 1.511309 2.196586 2.198792 0.000000 15 H 2.198842 3.000330 2.409551 1.092323 0.000000 16 H 2.196597 2.402220 3.000458 1.092919 1.792832 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5420315 4.2375313 2.6053350 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3604822728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 -0.000001 -0.000181 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399778716322E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.00D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000862082 -0.003213156 -0.004723610 2 1 -0.002269150 0.001269398 0.003665098 3 6 0.056109681 -0.017889622 -0.022352976 4 1 0.002048097 -0.000979852 -0.001340358 5 1 -0.001825441 0.001351418 -0.000265494 6 6 0.000875430 0.003224557 -0.004717838 7 1 -0.002278589 -0.001251027 0.003665138 8 6 0.056326098 0.017542479 -0.022388440 9 1 -0.001838494 -0.001336753 -0.000264785 10 1 0.002065013 0.000969630 -0.001344773 11 6 -0.056164636 0.017005465 0.025593469 12 1 0.000567734 -0.001779060 0.000525975 13 1 0.000612848 -0.001751441 -0.001099222 14 6 -0.056308658 -0.016675825 0.025621498 15 1 0.000633164 0.001746132 -0.001100605 16 1 0.000584820 0.001767655 0.000526920 ------------------------------------------------------------------- Cartesian Forces: Max 0.056326098 RMS 0.018428875 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 = 0.000006506 at pt 29 Maximum DWI gradient std dev = 0.001488444 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.35112 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241539 0.676805 -0.301887 2 1 0 -1.889642 1.267244 -0.939767 3 6 0 -0.174380 1.362636 0.460971 4 1 0 -0.179685 2.451349 0.371358 5 1 0 -0.145982 1.090760 1.525786 6 6 0 -1.246730 -0.667717 -0.301924 7 1 0 -1.899356 -1.253112 -0.939847 8 6 0 -0.184894 -1.361651 0.460879 9 1 0 -0.154171 -1.090149 1.525681 10 1 0 -0.197996 -2.450233 0.370929 11 6 0 1.322007 0.755861 -0.179038 12 1 0 1.396822 1.189922 -1.181304 13 1 0 2.091494 1.190653 0.465866 14 6 0 1.316304 -0.765179 -0.179465 15 1 0 2.082495 -1.206180 0.465073 16 1 0 1.387320 -1.199253 -1.181961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084226 0.000000 3 C 1.480251 2.216594 0.000000 4 H 2.174810 2.458679 1.092408 0.000000 5 H 2.170713 3.024971 1.099343 1.784669 0.000000 6 C 1.344532 2.136412 2.419561 3.364590 2.764853 7 H 2.136422 2.520375 3.432196 4.289471 3.827193 8 C 2.419424 3.432064 2.724307 3.814054 2.673922 9 H 2.764869 3.827217 2.673980 3.724959 2.180925 10 H 3.364525 4.289432 3.814005 4.901616 3.724920 11 C 2.567705 3.339897 1.736940 2.330814 2.274549 12 H 2.828005 3.296235 2.279380 2.547025 3.117438 13 H 3.458699 4.222691 2.272397 2.599335 2.477844 14 C 2.938854 3.871290 2.675797 3.589908 2.913875 15 H 3.896545 4.885619 3.419403 4.301599 3.371521 16 H 3.347390 4.108618 3.420732 4.265583 3.863557 6 7 8 9 10 6 C 0.000000 7 H 1.084230 0.000000 8 C 1.480171 2.216572 0.000000 9 H 2.170777 3.025071 1.099300 0.000000 10 H 2.174841 2.458832 1.092371 1.784712 0.000000 11 C 2.939402 3.871948 2.676584 2.914262 3.590531 12 H 3.348507 4.109928 3.421859 3.864204 4.266568 13 H 3.897022 4.886195 3.419974 3.371688 4.301956 14 C 2.567807 3.340168 1.737646 2.274956 2.331404 15 H 3.458607 4.222693 2.272717 2.478110 2.599456 16 H 2.827581 3.296021 2.279726 3.117599 2.547478 11 12 13 14 15 11 C 0.000000 12 H 1.094781 0.000000 13 H 1.094100 1.787664 0.000000 14 C 1.521051 2.198314 2.200602 0.000000 15 H 2.200642 2.986974 2.396849 1.094057 0.000000 16 H 2.198316 2.389195 2.987113 1.094743 1.787747 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5659070 4.2907082 2.6243938 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6206872236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 -0.000001 -0.000203 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304396269264E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-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 0.001754582 -0.002287860 -0.003945930 2 1 -0.002143331 0.001217509 0.003687702 3 6 0.051267263 -0.016476397 -0.021721813 4 1 0.002082686 -0.000905089 -0.001403336 5 1 -0.001371387 0.001252297 -0.000486702 6 6 0.001766116 0.002293320 -0.003940499 7 1 -0.002152260 -0.001200360 0.003688394 8 6 0.051491617 0.016170788 -0.021765298 9 1 -0.001382407 -0.001240892 -0.000487084 10 1 0.002098572 0.000894800 -0.001407466 11 6 -0.052070837 0.014170202 0.024108398 12 1 0.000194065 -0.001731323 0.000629986 13 1 0.000224313 -0.001674280 -0.000865391 14 6 -0.052211387 -0.013876393 0.024143769 15 1 0.000242356 0.001671322 -0.000866360 16 1 0.000210039 0.001722356 0.000631630 ------------------------------------------------------------------- Cartesian Forces: Max 0.052211387 RMS 0.017002458 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 = 0.000006746 at pt 29 Maximum DWI gradient std dev = 0.001430554 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.61237 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240802 0.676123 -0.303115 2 1 0 -1.898282 1.272184 -0.924731 3 6 0 -0.157616 1.357262 0.453634 4 1 0 -0.171146 2.447843 0.365467 5 1 0 -0.150788 1.095700 1.523646 6 6 0 -1.245989 -0.667034 -0.303150 7 1 0 -1.908032 -1.257983 -0.924807 8 6 0 -0.168052 -1.356374 0.453526 9 1 0 -0.159019 -1.095048 1.523538 10 1 0 -0.189395 -2.446769 0.365022 11 6 0 1.304847 0.760261 -0.171028 12 1 0 1.397008 1.183011 -1.178741 13 1 0 2.091893 1.184064 0.462906 14 6 0 1.299096 -0.769484 -0.171442 15 1 0 2.082963 -1.199601 0.462111 16 1 0 1.387568 -1.192375 -1.179389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083501 0.000000 3 C 1.486577 2.221947 0.000000 4 H 2.174893 2.455562 1.094223 0.000000 5 H 2.168233 3.013210 1.101539 1.780473 0.000000 6 C 1.343167 2.138320 2.419721 3.362260 2.764757 7 H 2.138332 2.530186 3.435631 4.291239 3.823958 8 C 2.419575 3.435492 2.713656 3.805238 2.675467 9 H 2.764772 3.823983 2.675541 3.727379 2.190764 10 H 3.362189 4.291196 3.805195 4.894646 3.727330 11 C 2.550462 3.330191 1.698649 2.305280 2.259052 12 H 2.825190 3.306268 2.260944 2.538402 3.115476 13 H 3.457116 4.225494 2.256186 2.593835 2.482458 14 C 2.925440 3.867697 2.652504 3.577860 2.907645 15 H 3.892471 4.887061 3.399678 4.288846 3.374154 16 H 3.341776 4.115301 3.399265 4.250571 3.861117 6 7 8 9 10 6 C 0.000000 7 H 1.083503 0.000000 8 C 1.486505 2.221939 0.000000 9 H 2.168291 3.013302 1.101498 0.000000 10 H 2.174925 2.455724 1.094189 1.780514 0.000000 11 C 2.925985 3.868344 2.653232 2.908028 3.578428 12 H 3.342866 4.116578 3.400320 3.861746 4.251491 13 H 3.892925 4.887611 3.400186 3.374300 4.289150 14 C 2.550549 3.330444 1.699278 2.259435 2.305793 15 H 3.457046 4.225516 2.256483 2.482748 2.593928 16 H 2.824783 3.306069 2.261252 3.115641 2.538803 11 12 13 14 15 11 C 0.000000 12 H 1.096675 0.000000 13 H 1.095867 1.782659 0.000000 14 C 1.529756 2.199198 2.201654 0.000000 15 H 2.201679 2.973175 2.383683 1.095827 0.000000 16 H 2.199187 2.375404 2.973327 1.096641 1.782736 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5913099 4.3461498 2.6438297 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9027305236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000178 0.000001 0.000292 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) = 0.217821037897E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=2.00D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.72D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 15 RMS=1.76D-08 Max=7.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002420326 -0.001590374 -0.003167820 2 1 -0.001979149 0.001127061 0.003627594 3 6 0.044869084 -0.014306790 -0.020259505 4 1 0.002033790 -0.000782301 -0.001439770 5 1 -0.000967163 0.001162574 -0.000628712 6 6 0.002432659 0.001591577 -0.003162815 7 1 -0.001987039 -0.001111502 0.003628880 8 6 0.045092024 0.014052308 -0.020309626 9 1 -0.000976051 -0.001153973 -0.000630122 10 1 0.002048133 0.000772485 -0.001443554 11 6 -0.046264177 0.011117698 0.021825212 12 1 -0.000094222 -0.001640918 0.000668337 13 1 -0.000083747 -0.001548519 -0.000622069 14 6 -0.046396382 -0.010870197 0.021865963 15 1 -0.000068379 0.001547121 -0.000622596 16 1 -0.000079707 0.001633752 0.000670604 ------------------------------------------------------------------- Cartesian Forces: Max 0.046396382 RMS 0.015045290 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 = 0.000007279 at pt 19 Maximum DWI gradient std dev = 0.001508190 at pt 36 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 = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 2.87362 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239736 0.675580 -0.304215 2 1 0 -1.907420 1.277374 -0.907914 3 6 0 -0.141142 1.352083 0.445923 4 1 0 -0.161744 2.444495 0.358557 5 1 0 -0.154565 1.101022 1.520687 6 6 0 -1.244917 -0.666491 -0.304248 7 1 0 -1.917204 -1.263103 -0.907982 8 6 0 -0.151491 -1.351286 0.445794 9 1 0 -0.162832 -1.100335 1.520571 10 1 0 -0.179928 -2.443464 0.358095 11 6 0 1.287719 0.764080 -0.162861 12 1 0 1.396087 1.175573 -1.175748 13 1 0 2.091101 1.177178 0.460649 14 6 0 1.281917 -0.773215 -0.163258 15 1 0 2.082237 -1.192721 0.459852 16 1 0 1.386711 -1.184968 -1.176385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082779 0.000000 3 C 1.492405 2.226700 0.000000 4 H 2.174946 2.452245 1.096093 0.000000 5 H 2.165379 3.000284 1.103780 1.776378 0.000000 6 C 1.342082 2.140545 2.419859 3.360180 2.764663 7 H 2.140559 2.540495 3.438990 4.293255 3.820265 8 C 2.419706 3.438846 2.703390 3.796797 2.677541 9 H 2.764677 3.820291 2.677628 3.730428 2.201373 10 H 3.360102 4.293209 3.796762 4.887993 3.730369 11 C 2.532951 3.320766 1.660726 2.279608 2.242331 12 H 2.820837 3.315909 2.241439 2.528061 3.111406 13 H 3.454141 4.227431 2.239134 2.586857 2.484452 14 C 2.911634 3.864104 2.629276 3.565123 2.900331 15 H 3.887139 4.887690 3.379296 4.274933 3.374895 16 H 3.334748 4.121469 3.376811 4.234001 3.856875 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492343 2.226708 0.000000 9 H 2.165431 3.000364 1.103744 0.000000 10 H 2.174978 2.452414 1.096062 1.776413 0.000000 11 C 2.912176 3.864739 2.629936 2.900704 3.565631 12 H 3.335807 4.122710 3.377782 3.857476 4.234847 13 H 3.887570 4.888214 3.379730 3.375014 4.275178 14 C 2.533014 3.320992 1.661256 2.242675 2.280030 15 H 3.454087 4.227464 2.239393 2.484753 2.586910 16 H 2.820444 3.315720 2.241694 3.111562 2.528399 11 12 13 14 15 11 C 0.000000 12 H 1.098641 0.000000 13 H 1.097651 1.777876 0.000000 14 C 1.537306 2.199078 2.201833 0.000000 15 H 2.201841 2.958853 2.369916 1.097617 0.000000 16 H 2.199050 2.360560 2.959017 1.098613 1.777945 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6180603 4.4037752 2.6634930 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2050880577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000216 0.000001 0.000339 Rot= 1.000000 -0.000001 -0.000259 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142888977735E-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=6.72D-06 Max=6.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002807260 -0.001057677 -0.002374718 2 1 -0.001777302 0.000990435 0.003465359 3 6 0.036821944 -0.011326036 -0.017895656 4 1 0.001888968 -0.000608800 -0.001446690 5 1 -0.000631856 0.001091014 -0.000685645 6 6 0.002822380 0.001056698 -0.002370351 7 1 -0.001783572 -0.000976814 0.003467135 8 6 0.037029672 0.011131237 -0.017949117 9 1 -0.000638695 -0.001084630 -0.000687891 10 1 0.001901144 0.000599987 -0.001450021 11 6 -0.038604240 0.007854236 0.018681006 12 1 -0.000277159 -0.001501854 0.000639095 13 1 -0.000293544 -0.001370609 -0.000378809 14 6 -0.038719516 -0.007662877 0.018723406 15 1 -0.000281115 0.001369911 -0.000378889 16 1 -0.000264369 0.001495780 0.000641786 ------------------------------------------------------------------- Cartesian Forces: Max 0.038719516 RMS 0.012515525 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 = 0.000007987 at pt 19 Maximum DWI gradient std dev = 0.001812093 at pt 36 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 3.13485 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238298 0.675140 -0.305171 2 1 0 -1.917529 1.282891 -0.888417 3 6 0 -0.125095 1.347345 0.437751 4 1 0 -0.151251 2.441512 0.350018 5 1 0 -0.157513 1.107296 1.516936 6 6 0 -1.243470 -0.666051 -0.305202 7 1 0 -1.927346 -1.268544 -0.888474 8 6 0 -0.135348 -1.346628 0.437595 9 1 0 -0.165815 -1.106575 1.516806 10 1 0 -0.169372 -2.440529 0.349538 11 6 0 1.270734 0.767165 -0.154500 12 1 0 1.394219 1.167341 -1.172397 13 1 0 2.089197 1.169860 0.459265 14 6 0 1.264882 -0.776220 -0.154877 15 1 0 2.080397 -1.185409 0.458469 16 1 0 1.384913 -1.176771 -1.173017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082077 0.000000 3 C 1.497669 2.230626 0.000000 4 H 2.175089 2.448644 1.097990 0.000000 5 H 2.162159 2.985667 1.106035 1.772531 0.000000 6 C 1.341201 2.143098 2.420022 3.358452 2.764824 7 H 2.143113 2.551454 3.442361 4.295682 3.816139 8 C 2.419865 3.442216 2.693992 3.789186 2.680898 9 H 2.764838 3.816169 2.680996 3.735040 2.213887 10 H 3.358368 4.295630 3.789159 4.882074 3.734972 11 C 2.515237 3.312043 1.623487 2.253890 2.224697 12 H 2.815047 3.325909 2.221102 2.515897 3.105477 13 H 3.449831 4.228814 2.221498 2.578496 2.484006 14 C 2.897403 3.860797 2.606294 3.551640 2.892368 15 H 3.880532 4.887742 3.358492 4.259879 3.374180 16 H 3.326254 4.127597 3.353484 4.215615 3.851219 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497621 2.230653 0.000000 9 H 2.162202 2.985732 1.106006 0.000000 10 H 2.175119 2.448815 1.097966 1.772557 0.000000 11 C 2.897938 3.861418 2.606869 2.892722 3.552078 12 H 3.327275 4.128794 3.354354 3.851780 4.216376 13 H 3.880934 4.888234 3.358836 3.374259 4.260056 14 C 2.515266 3.312229 1.623894 2.224983 2.254205 15 H 3.449786 4.228849 2.221700 2.484302 2.578497 16 H 2.814664 3.325724 2.221287 3.105613 2.516159 11 12 13 14 15 11 C 0.000000 12 H 1.100683 0.000000 13 H 1.099432 1.773505 0.000000 14 C 1.543396 2.197613 2.200884 0.000000 15 H 2.200870 2.943807 2.355286 1.099406 0.000000 16 H 2.197567 2.344131 2.943984 1.100663 1.773562 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6458660 4.4634955 2.6830959 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5254101614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000262 0.000000 0.000404 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) = 0.826398001070E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-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 0.002828062 -0.000634678 -0.001534227 2 1 -0.001530648 0.000790835 0.003163990 3 6 0.027071360 -0.007491701 -0.014570673 4 1 0.001628760 -0.000383355 -0.001418594 5 1 -0.000380994 0.001045476 -0.000654008 6 6 0.002847139 0.000634164 -0.001530879 7 1 -0.001534620 -0.000779504 0.003166064 8 6 0.027243964 0.007362912 -0.014621427 9 1 -0.000386117 -0.001040640 -0.000656708 10 1 0.001637965 0.000376055 -0.001421285 11 6 -0.028956480 0.004441685 0.014619434 12 1 -0.000334250 -0.001298293 0.000543579 13 1 -0.000389323 -0.001129572 -0.000144628 14 6 -0.029041489 -0.004314770 0.014657346 15 1 -0.000379941 0.001128754 -0.000144307 16 1 -0.000323391 0.001292632 0.000546322 ------------------------------------------------------------------- Cartesian Forces: Max 0.029041489 RMS 0.009385195 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 = 0.000008670 at pt 19 Maximum DWI gradient std dev = 0.002622590 at pt 73 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 = 0.26119 NET REACTION COORDINATE UP TO THIS POINT = 3.39604 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236416 0.674780 -0.305877 2 1 0 -1.929716 1.288788 -0.864341 3 6 0 -0.109830 1.343649 0.428863 4 1 0 -0.139207 2.439395 0.338319 5 1 0 -0.159984 1.115964 1.512302 6 6 0 -1.241573 -0.665691 -0.305906 7 1 0 -1.939557 -1.274352 -0.864381 8 6 0 -0.119979 -1.343000 0.428674 9 1 0 -0.168323 -1.115206 1.512151 10 1 0 -0.157265 -2.438464 0.337820 11 6 0 1.254222 0.769150 -0.145858 12 1 0 1.391740 1.157812 -1.168711 13 1 0 2.086229 1.161896 0.459207 14 6 0 1.248323 -0.778139 -0.146211 15 1 0 2.077494 -1.177457 0.458416 16 1 0 1.382514 -1.167290 -1.169311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081458 0.000000 3 C 1.502141 2.233242 0.000000 4 H 2.175483 2.444629 1.099873 0.000000 5 H 2.158501 2.968206 1.108239 1.769220 0.000000 6 C 1.340480 2.146013 2.420367 3.357350 2.765865 7 H 2.146031 2.563158 3.445913 4.298798 3.811707 8 C 2.420214 3.445772 2.686669 3.783524 2.687443 9 H 2.765881 3.811745 2.687546 3.743516 2.231185 10 H 3.357261 4.298741 3.783507 4.877893 3.743444 11 C 2.497557 3.305102 1.587763 2.228405 2.206751 12 H 2.808025 3.337942 2.200339 2.501478 3.097971 13 H 3.444214 4.230330 2.203777 2.568887 2.481248 14 C 2.882776 3.858474 2.584043 3.537306 2.884722 15 H 3.872587 4.887717 3.337849 4.243796 3.372945 16 H 3.316253 4.134753 3.329575 4.194849 3.844944 6 7 8 9 10 6 C 0.000000 7 H 1.081455 0.000000 8 C 1.502109 2.233287 0.000000 9 H 2.158532 2.968249 1.108219 0.000000 10 H 2.175508 2.444792 1.099857 1.769234 0.000000 11 C 2.883292 3.859067 2.584510 2.885034 3.537658 12 H 3.317217 4.135888 3.330315 3.845442 4.195504 13 H 3.872950 4.888163 3.338082 3.372964 4.243889 14 C 2.497545 3.305234 1.588022 2.206959 2.228597 15 H 3.444170 4.230353 2.203901 2.481518 2.568820 16 H 2.807651 3.337753 2.200436 3.098071 2.501649 11 12 13 14 15 11 C 0.000000 12 H 1.102814 0.000000 13 H 1.101176 1.769873 0.000000 14 C 1.547300 2.194079 2.198261 0.000000 15 H 2.198227 2.927675 2.339369 1.101160 0.000000 16 H 2.194017 2.325120 2.927865 1.102805 1.769915 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6738727 4.5248843 2.7017947 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8564627425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000333 0.000000 0.000500 Rot= 1.000000 -0.000001 -0.000363 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400495137390E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002308353 -0.000273752 -0.000582334 2 1 -0.001211861 0.000492952 0.002649634 3 6 0.015833058 -0.002872058 -0.010312660 4 1 0.001219587 -0.000113899 -0.001343187 5 1 -0.000226418 0.001032447 -0.000536593 6 6 0.002331091 0.000277299 -0.000580629 7 1 -0.001212721 -0.000484331 0.002651606 8 6 0.015944101 0.002810394 -0.010351181 9 1 -0.000230550 -0.001028469 -0.000539106 10 1 0.001224756 0.000108614 -0.001344903 11 6 -0.017383699 0.001159403 0.009671215 12 1 -0.000238179 -0.000996536 0.000391725 13 1 -0.000356477 -0.000802928 0.000068008 14 6 -0.017421546 -0.001101396 0.009695903 15 1 -0.000350052 0.000801435 0.000068598 16 1 -0.000229442 0.000990824 0.000393904 ------------------------------------------------------------------- Cartesian Forces: Max 0.017421546 RMS 0.005724178 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 = 0.000008735 at pt 19 Maximum DWI gradient std dev = 0.005005008 at pt 49 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 = 0.26090 NET REACTION COORDINATE UP TO THIS POINT = 3.65695 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234175 0.674513 -0.305700 2 1 0 -1.947029 1.294435 -0.831500 3 6 0 -0.096794 1.343193 0.418475 4 1 0 -0.125064 2.439904 0.318380 5 1 0 -0.162905 1.132086 1.506356 6 6 0 -1.239300 -0.665414 -0.305729 7 1 0 -1.956866 -1.279877 -0.831519 8 6 0 -0.106851 -1.342585 0.418249 9 1 0 -0.171308 -1.131268 1.506177 10 1 0 -0.143084 -2.439030 0.317866 11 6 0 1.239846 0.769157 -0.136820 12 1 0 1.390283 1.146296 -1.164505 13 1 0 2.082320 1.153307 0.462106 14 6 0 1.233931 -0.778116 -0.137154 15 1 0 2.073661 -1.168899 0.461325 16 1 0 1.381169 -1.155863 -1.165080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081171 0.000000 3 C 1.505057 2.233424 0.000000 4 H 2.176283 2.440057 1.101632 0.000000 5 H 2.154191 2.945340 1.110146 1.767232 0.000000 6 C 1.339937 2.149029 2.421630 3.357683 2.770069 7 H 2.149048 2.574331 3.450050 4.302852 3.808086 8 C 2.421497 3.449928 2.685797 3.783851 2.703907 9 H 2.770096 3.808143 2.703999 3.763811 2.263370 10 H 3.357598 4.302792 3.783844 4.878967 3.763744 11 C 2.481583 3.303735 1.557073 2.204899 2.190765 12 H 2.801411 3.357154 2.180823 2.483675 3.089675 13 H 3.437719 4.234264 2.187808 2.559011 2.476277 14 C 2.868812 3.859545 2.565055 3.522787 2.881171 15 H 3.863713 4.889311 3.320139 4.228272 3.374737 16 H 3.305878 4.146340 3.307159 4.171202 3.841282 6 7 8 9 10 6 C 0.000000 7 H 1.081166 0.000000 8 C 1.505039 2.233474 0.000000 9 H 2.154212 2.945356 1.110134 0.000000 10 H 2.176298 2.440190 1.101626 1.767235 0.000000 11 C 2.869266 3.860066 2.565375 2.881391 3.523024 12 H 3.306735 4.147360 3.307726 3.841667 4.171714 13 H 3.863998 4.889670 3.320222 3.374642 4.228252 14 C 2.481529 3.303799 1.557175 2.190878 2.204959 15 H 3.437671 4.234254 2.187843 2.476494 2.558861 16 H 2.801050 3.356951 2.180825 3.089726 2.483746 11 12 13 14 15 11 C 0.000000 12 H 1.104989 0.000000 13 H 1.102745 1.767718 0.000000 14 C 1.547285 2.187066 2.193006 0.000000 15 H 2.192963 2.910405 2.322222 1.102740 0.000000 16 H 2.187006 2.302177 2.910604 1.104991 1.767741 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6974196 4.5838600 2.7154778 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1553212393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000474 0.000000 0.000618 Rot= 1.000000 -0.000001 -0.000448 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165518972719E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.06D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904227 0.000051512 0.000582837 2 1 -0.000732859 0.000041266 0.001786106 3 6 0.004776693 0.001777091 -0.005690820 4 1 0.000624606 0.000130858 -0.001187600 5 1 -0.000156306 0.001038771 -0.000374021 6 6 0.000926549 -0.000039241 0.000581916 7 1 -0.000729884 -0.000036105 0.001787077 8 6 0.004804385 -0.001784949 -0.005706563 9 1 -0.000160766 -0.001035259 -0.000375439 10 1 0.000624853 -0.000133620 -0.001187808 11 6 -0.005297111 -0.000924310 0.004427542 12 1 0.000040364 -0.000544306 0.000228061 13 1 -0.000196563 -0.000370335 0.000233825 14 6 -0.005281945 0.000921306 0.004431649 15 1 -0.000192769 0.000368543 0.000234355 16 1 0.000046526 0.000538777 0.000228885 ------------------------------------------------------------------- Cartesian Forces: Max 0.005706563 RMS 0.002194617 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 = 0.000006314 at pt 33 Maximum DWI gradient std dev = 0.014436872 at pt 37 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 = 0.25790 NET REACTION COORDINATE UP TO THIS POINT = 3.91485 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233932 0.674406 -0.301951 2 1 0 -1.969836 1.294813 -0.794937 3 6 0 -0.091257 1.351271 0.406131 4 1 0 -0.113954 2.446890 0.281601 5 1 0 -0.166992 1.165819 1.498772 6 6 0 -1.239002 -0.665264 -0.301987 7 1 0 -1.979583 -1.280083 -0.794960 8 6 0 -0.101305 -1.350660 0.405884 9 1 0 -0.175562 -1.164901 1.498567 10 1 0 -0.132028 -2.446055 0.281106 11 6 0 1.235004 0.767390 -0.128854 12 1 0 1.397635 1.136676 -1.159021 13 1 0 2.078826 1.147681 0.472092 14 6 0 1.229143 -0.776397 -0.129190 15 1 0 2.070256 -1.163315 0.471322 16 1 0 1.388668 -1.146412 -1.159586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081431 0.000000 3 C 1.505069 2.230428 0.000000 4 H 2.176370 2.435265 1.102908 0.000000 5 H 2.149989 2.920272 1.110852 1.767897 0.000000 6 C 1.339680 2.149190 2.425935 3.360329 2.782948 7 H 2.149205 2.574915 3.454333 4.304635 3.811709 8 C 2.425854 3.454259 2.701949 3.799604 2.744337 9 H 2.782996 3.811794 2.744384 3.811802 2.330736 10 H 3.360272 4.304590 3.799602 4.892978 3.811766 11 C 2.476743 3.315545 1.544699 2.192916 2.184836 12 H 2.805960 3.390785 2.170841 2.465148 3.084278 13 H 3.434749 4.244840 2.180610 2.555878 2.469432 14 C 2.863812 3.868669 2.560663 3.515998 2.893382 15 H 3.859123 4.895727 3.316554 4.223783 3.389070 16 H 3.305896 4.167984 3.298494 4.152916 3.851409 6 7 8 9 10 6 C 0.000000 7 H 1.081427 0.000000 8 C 1.505059 2.230455 0.000000 9 H 2.150008 2.920278 1.110845 0.000000 10 H 2.176374 2.435337 1.102906 1.767897 0.000000 11 C 2.864119 3.869032 2.560821 2.893431 3.516116 12 H 3.306562 4.168797 3.298877 3.851621 4.153288 13 H 3.859268 4.895931 3.316483 3.388797 4.223658 14 C 2.476681 3.315550 1.544725 2.184885 2.192917 15 H 3.434712 4.244796 2.180609 2.469601 2.555710 16 H 2.805642 3.390565 2.170814 3.084304 2.465194 11 12 13 14 15 11 C 0.000000 12 H 1.106375 0.000000 13 H 1.103537 1.767674 0.000000 14 C 1.543798 2.179172 2.187596 0.000000 15 H 2.187573 2.898344 2.311012 1.103535 0.000000 16 H 2.179141 2.283106 2.898543 1.106379 1.767684 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6964252 4.6133522 2.7083243 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2162634002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000491 0.000000 0.000343 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.586953144079E-03 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.39D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621785 0.000155467 0.001531437 2 1 -0.000261597 -0.000238982 0.000836394 3 6 0.000445881 0.003143478 -0.003413240 4 1 0.000155732 0.000055070 -0.000940930 5 1 -0.000066190 0.000934473 -0.000336859 6 6 -0.000607871 -0.000138565 0.001528007 7 1 -0.000257824 0.000240835 0.000835574 8 6 0.000434117 -0.003139034 -0.003415609 9 1 -0.000071623 -0.000932111 -0.000336859 10 1 0.000154603 -0.000056178 -0.000940117 11 6 0.000113929 -0.000317626 0.001845879 12 1 0.000299448 -0.000152239 0.000177718 13 1 -0.000076955 -0.000070843 0.000303779 14 6 0.000132660 0.000298014 0.001843050 15 1 -0.000075086 0.000070285 0.000303981 16 1 0.000302562 0.000147956 0.000177796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003415609 RMS 0.001135491 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 = 0.000000294 at pt 82 Maximum DWI gradient std dev = 0.029647395 at pt 36 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 = 0.25029 NET REACTION COORDINATE UP TO THIS POINT = 4.16514 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236749 0.674317 -0.295340 2 1 0 -1.987436 1.290935 -0.770827 3 6 0 -0.090012 1.362087 0.393701 4 1 0 -0.109531 2.454869 0.240906 5 1 0 -0.169027 1.204250 1.490423 6 6 0 -1.241775 -0.665121 -0.295392 7 1 0 -1.997075 -1.276065 -0.770891 8 6 0 -0.100109 -1.361466 0.393449 9 1 0 -0.177834 -1.203253 1.490203 10 1 0 -0.127692 -2.454044 0.240449 11 6 0 1.236774 0.766854 -0.122715 12 1 0 1.413317 1.132637 -1.152292 13 1 0 2.075773 1.145522 0.486651 14 6 0 1.230961 -0.775927 -0.123056 15 1 0 2.067267 -1.161165 0.485891 16 1 0 1.404447 -1.142556 -1.152855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081590 0.000000 3 C 1.504264 2.227421 0.000000 4 H 2.174522 2.429995 1.103584 0.000000 5 H 2.147047 2.902995 1.110835 1.768864 0.000000 6 C 1.339447 2.146673 2.431250 3.362131 2.799012 7 H 2.146679 2.567018 3.457312 4.301909 3.821945 8 C 2.431212 3.457278 2.723572 3.819394 2.791237 9 H 2.799060 3.822028 2.791237 3.866169 2.407520 10 H 3.362100 4.301883 3.819393 4.908946 3.866169 11 C 2.481266 3.330201 1.543162 2.189555 2.183988 12 H 2.822636 3.425740 2.168580 2.451196 3.081052 13 H 3.436037 4.255827 2.178570 2.559362 2.459702 14 C 2.867487 3.879383 2.565758 3.516735 2.912796 15 H 3.859513 4.902322 3.321017 4.227785 3.406653 16 H 3.318475 4.191980 3.301284 4.144413 3.869139 6 7 8 9 10 6 C 0.000000 7 H 1.081587 0.000000 8 C 1.504260 2.227433 0.000000 9 H 2.147069 2.903013 1.110829 0.000000 10 H 2.174523 2.430028 1.103583 1.768863 0.000000 11 C 2.867677 3.879617 2.565819 2.912721 3.516794 12 H 3.318994 4.192622 3.301564 3.869228 4.144722 13 H 3.859552 4.902406 3.320865 3.406260 4.227618 14 C 2.481210 3.330172 1.543173 2.184014 2.189555 15 H 3.436018 4.255771 2.178575 2.459856 2.559224 16 H 2.822353 3.425504 2.168564 3.081080 2.451275 11 12 13 14 15 11 C 0.000000 12 H 1.106794 0.000000 13 H 1.103919 1.767809 0.000000 14 C 1.542792 2.176050 2.185730 0.000000 15 H 2.185721 2.893583 2.306703 1.103917 0.000000 16 H 2.176039 2.275210 2.893779 1.106797 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): 4.6810088 4.6164227 2.6886859 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1093413803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= -0.000105 0.000000 -0.000153 Rot= 1.000000 0.000001 0.000045 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.138716708562E-03 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.32D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.42D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000772264 0.000069270 0.001579384 2 1 -0.000218082 -0.000128810 0.000457301 3 6 0.000198862 0.002411237 -0.002748059 4 1 0.000065658 -0.000062128 -0.000737073 5 1 -0.000011242 0.000742653 -0.000326877 6 6 -0.000764895 -0.000057845 0.001575477 7 1 -0.000216216 0.000130261 0.000456184 8 6 0.000185850 -0.002409132 -0.002749089 9 1 -0.000016354 -0.000741385 -0.000326566 10 1 0.000065666 0.000061310 -0.000736451 11 6 0.000509634 -0.000004100 0.001322202 12 1 0.000314426 -0.000066469 0.000180376 13 1 -0.000087674 -0.000042461 0.000275391 14 6 0.000517384 -0.000008344 0.001321633 15 1 -0.000086700 0.000042721 0.000275615 16 1 0.000315945 0.000063224 0.000180552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749089 RMS 0.000917366 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025179601 at pt 36 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 = 0.26058 NET REACTION COORDINATE UP TO THIS POINT = 4.42572 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240575 0.674188 -0.287888 2 1 0 -2.003700 1.287106 -0.749282 3 6 0 -0.088996 1.372365 0.380663 4 1 0 -0.106236 2.461375 0.199293 5 1 0 -0.169925 1.242825 1.480970 6 6 0 -1.245572 -0.664946 -0.287958 7 1 0 -2.013255 -1.272110 -0.749396 8 6 0 -0.099155 -1.371739 0.380409 9 1 0 -0.179004 -1.241774 1.480740 10 1 0 -0.124464 -2.460562 0.198867 11 6 0 1.239507 0.766635 -0.116687 12 1 0 1.431914 1.129970 -1.144526 13 1 0 2.072062 1.143485 0.503244 14 6 0 1.233721 -0.775757 -0.117026 15 1 0 2.063599 -1.159114 0.502501 16 1 0 1.423108 -1.140068 -1.145083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082088 0.000000 3 C 1.503511 2.224891 0.000000 4 H 2.172121 2.424680 1.104145 0.000000 5 H 2.144411 2.887684 1.110858 1.769638 0.000000 6 C 1.339144 2.144315 2.436259 3.362943 2.815265 7 H 2.144318 2.559234 3.460210 4.298330 3.833705 8 C 2.436243 3.460195 2.744123 3.837397 2.837638 9 H 2.815296 3.833765 2.837603 3.919275 2.484616 10 H 3.362929 4.298317 3.837400 4.921971 3.919303 11 C 2.487702 3.345065 1.542460 2.187009 2.183062 12 H 2.843196 3.461843 2.167516 2.438113 3.077638 13 H 3.437978 4.266296 2.176599 2.564021 2.447922 14 C 2.872921 3.890508 2.571323 3.517751 2.932318 15 H 3.860477 4.908552 3.325191 4.231792 3.422769 16 H 3.334894 4.217920 3.305553 4.137226 3.887428 6 7 8 9 10 6 C 0.000000 7 H 1.082086 0.000000 8 C 1.503510 2.224897 0.000000 9 H 2.144433 2.887716 1.110854 0.000000 10 H 2.172122 2.424696 1.104144 1.769637 0.000000 11 C 2.873043 3.890663 2.571334 2.932175 3.517782 12 H 3.335321 4.218448 3.305774 3.887448 4.137504 13 H 3.860455 4.908566 3.324999 3.422317 4.231610 14 C 2.487647 3.345013 1.542463 2.183076 2.187013 15 H 3.437970 4.266234 2.176608 2.448071 2.563900 16 H 2.842931 3.461589 2.167506 3.077670 2.438214 11 12 13 14 15 11 C 0.000000 12 H 1.107017 0.000000 13 H 1.104299 1.767800 0.000000 14 C 1.542403 2.174128 2.184271 0.000000 15 H 2.184269 2.889918 2.302614 1.104298 0.000000 16 H 2.174127 2.270055 2.890110 1.107019 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): 4.6664862 4.6144119 2.6679304 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9856710369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000042 0.000000 -0.000225 Rot= 1.000000 0.000001 0.000148 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715993792738E-03 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.82D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645467 0.000063524 0.001281389 2 1 -0.000156650 -0.000087800 0.000344892 3 6 0.000141615 0.001727488 -0.002147276 4 1 0.000044813 -0.000124467 -0.000555416 5 1 0.000002194 0.000566863 -0.000315081 6 6 -0.000642425 -0.000056640 0.001278337 7 1 -0.000155667 0.000088769 0.000344077 8 6 0.000130365 -0.001726779 -0.002147923 9 1 -0.000002055 -0.000566231 -0.000314791 10 1 0.000045560 0.000123787 -0.000555095 11 6 0.000452663 0.000024003 0.001008285 12 1 0.000255300 -0.000047526 0.000171098 13 1 -0.000091296 -0.000037864 0.000213596 14 6 0.000455701 -0.000030774 0.001008759 15 1 -0.000090800 0.000038444 0.000213838 16 1 0.000256149 0.000045204 0.000171310 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147923 RMS 0.000705433 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033018887 at pt 36 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 = 0.26124 NET REACTION COORDINATE UP TO THIS POINT = 4.68695 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244649 0.674045 -0.280254 2 1 0 -2.019626 1.283611 -0.727372 3 6 0 -0.087981 1.381965 0.367364 4 1 0 -0.103107 2.466438 0.157651 5 1 0 -0.170554 1.280920 1.470598 6 6 0 -1.249629 -0.664767 -0.280341 7 1 0 -2.029122 -1.268495 -0.727527 8 6 0 -0.098205 -1.381339 0.367107 9 1 0 -0.179918 -1.279834 1.470360 10 1 0 -0.121383 -2.465640 0.157245 11 6 0 1.242441 0.766420 -0.110631 12 1 0 1.451283 1.127652 -1.136184 13 1 0 2.067898 1.141453 0.520449 14 6 0 1.236671 -0.775578 -0.110966 15 1 0 2.059465 -1.157056 0.519727 16 1 0 1.442523 -1.137921 -1.136733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082624 0.000000 3 C 1.502811 2.222470 0.000000 4 H 2.169689 2.419791 1.104667 0.000000 5 H 2.141835 2.872307 1.110925 1.770263 0.000000 6 C 1.338821 2.142173 2.440913 3.363152 2.831234 7 H 2.142175 2.552123 3.462911 4.294508 3.845197 8 C 2.440904 3.462903 2.763323 3.853477 2.882803 9 H 2.831244 3.845231 2.882746 3.970347 2.560771 10 H 3.363146 4.294503 3.853483 4.932112 3.970394 11 C 2.494578 3.359901 1.541881 2.184614 2.182098 12 H 2.864686 3.498380 2.166717 2.425384 3.073949 13 H 3.439849 4.276110 2.174648 2.569138 2.435755 14 C 2.878717 3.901754 2.576527 3.518214 2.951408 15 H 3.861355 4.914376 3.328868 4.235271 3.438149 16 H 3.352263 4.244746 3.309769 4.129867 3.905251 6 7 8 9 10 6 C 0.000000 7 H 1.082623 0.000000 8 C 1.502811 2.222475 0.000000 9 H 2.141855 2.872349 1.110922 0.000000 10 H 2.169692 2.419802 1.104666 1.770263 0.000000 11 C 2.878803 3.901866 2.576516 2.951235 3.518236 12 H 3.352634 4.245202 3.309960 3.905237 4.130132 13 H 3.861306 4.914353 3.328664 3.437679 4.235091 14 C 2.494524 3.359839 1.541880 2.182106 2.184619 15 H 3.439849 4.276050 2.174658 2.435901 2.569024 16 H 2.864431 3.498116 2.166710 3.073985 2.425494 11 12 13 14 15 11 C 0.000000 12 H 1.107187 0.000000 13 H 1.104668 1.767721 0.000000 14 C 1.542008 2.172421 2.182804 0.000000 15 H 2.182805 2.886488 2.298525 1.104667 0.000000 16 H 2.172425 2.265589 2.886675 1.107188 1.767722 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537143 4.6108731 2.6477643 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8651148926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000072 0.000000 -0.000202 Rot= 1.000000 0.000001 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115143729317E-02 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.90D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.15D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468510 0.000070258 0.000959421 2 1 -0.000091052 -0.000069612 0.000268642 3 6 0.000095644 0.001209242 -0.001581680 4 1 0.000030865 -0.000160968 -0.000395017 5 1 0.000007056 0.000418164 -0.000293954 6 6 -0.000467704 -0.000066107 0.000957608 7 1 -0.000090494 0.000070122 0.000268171 8 6 0.000087042 -0.001209147 -0.001582173 9 1 0.000003826 -0.000417913 -0.000293765 10 1 0.000032012 0.000160496 -0.000394895 11 6 0.000329681 0.000037203 0.000743516 12 1 0.000184909 -0.000037175 0.000150290 13 1 -0.000084817 -0.000030763 0.000149476 14 6 0.000330675 -0.000040819 0.000744200 15 1 -0.000084573 0.000031418 0.000149671 16 1 0.000185440 0.000035603 0.000150490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582173 RMS 0.000516287 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 = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045033225 at pt 48 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 = 4.94823 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248686 0.673896 -0.272529 2 1 0 -2.035094 1.280328 -0.704981 3 6 0 -0.086970 1.391137 0.353922 4 1 0 -0.100084 2.470299 0.115914 5 1 0 -0.171084 1.318967 1.459404 6 6 0 -1.253657 -0.664586 -0.272628 7 1 0 -2.044549 -1.265099 -0.705163 8 6 0 -0.097262 -1.390515 0.353662 9 1 0 -0.180738 -1.317860 1.459158 10 1 0 -0.118394 -2.469518 0.115516 11 6 0 1.245339 0.766208 -0.104536 12 1 0 1.470746 1.125460 -1.127445 13 1 0 2.063351 1.139477 0.537796 14 6 0 1.239577 -0.775394 -0.104864 15 1 0 2.054939 -1.155044 0.537097 16 1 0 1.462024 -1.135891 -1.127985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083150 0.000000 3 C 1.502152 2.220077 0.000000 4 H 2.167311 2.415402 1.105174 0.000000 5 H 2.139377 2.856674 1.111024 1.770755 0.000000 6 C 1.338491 2.140155 2.445348 3.362916 2.847171 7 H 2.140157 2.545445 3.465453 4.290491 3.856503 8 C 2.445339 3.465447 2.781672 3.868129 2.927355 9 H 2.847164 3.856516 2.927287 4.020070 2.636844 10 H 3.362914 4.290490 3.868138 4.939852 4.020128 11 C 2.501380 3.374329 1.541353 2.182359 2.181217 12 H 2.886191 3.534597 2.165990 2.412891 3.069990 13 H 3.441363 4.285043 2.172792 2.574786 2.423691 14 C 2.884442 3.912750 2.581486 3.518233 2.970395 15 H 3.861923 4.919570 3.332322 4.238471 3.453485 16 H 3.369730 4.271637 3.313805 4.122144 3.922747 6 7 8 9 10 6 C 0.000000 7 H 1.083149 0.000000 8 C 1.502152 2.220082 0.000000 9 H 2.139394 2.856722 1.111022 0.000000 10 H 2.167316 2.415412 1.105173 1.770756 0.000000 11 C 2.884512 3.912840 2.581468 2.970215 3.518254 12 H 3.370067 4.272047 3.313979 3.922720 4.122401 13 H 3.861862 4.919530 3.332119 3.453021 4.238299 14 C 2.501328 3.374263 1.541351 2.181223 2.182364 15 H 3.441368 4.284988 2.172801 2.423831 2.574674 16 H 2.885946 3.534334 2.165983 3.070030 2.413001 11 12 13 14 15 11 C 0.000000 12 H 1.107345 0.000000 13 H 1.105018 1.767599 0.000000 14 C 1.541612 2.170796 2.181364 0.000000 15 H 2.181365 2.883172 2.294537 1.105017 0.000000 16 H 2.170801 2.261368 2.883352 1.107346 1.767601 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416790 4.6071099 2.6283878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7490384097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000001 0.000169 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146059613741E-02 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=8.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.48D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290152 0.000078490 0.000666472 2 1 -0.000031893 -0.000056857 0.000197073 3 6 0.000052814 0.000807985 -0.001061749 4 1 0.000019077 -0.000187007 -0.000253083 5 1 0.000010604 0.000290430 -0.000272684 6 6 -0.000290323 -0.000076117 0.000665653 7 1 -0.000031519 0.000056981 0.000196855 8 6 0.000046899 -0.000808033 -0.001062112 9 1 0.000008357 -0.000290389 -0.000272597 10 1 0.000020461 0.000186742 -0.000253055 11 6 0.000199675 0.000049530 0.000507125 12 1 0.000117817 -0.000029221 0.000126472 13 1 -0.000074975 -0.000024035 0.000090611 14 6 0.000199835 -0.000051402 0.000507644 15 1 -0.000074854 0.000024650 0.000090729 16 1 0.000118175 0.000028253 0.000126645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062112 RMS 0.000351376 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 = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066021989 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.20952 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252534 0.673746 -0.264719 2 1 0 -2.049901 1.277173 -0.682340 3 6 0 -0.085978 1.400060 0.340404 4 1 0 -0.097177 2.473091 0.073979 5 1 0 -0.171535 1.357305 1.447415 6 6 0 -1.257501 -0.664407 -0.264825 7 1 0 -2.059323 -1.261835 -0.682539 8 6 0 -0.096338 -1.399442 0.340140 9 1 0 -0.181482 -1.356188 1.447161 10 1 0 -0.115510 -2.472327 0.073582 11 6 0 1.248067 0.766010 -0.098413 12 1 0 1.490000 1.123323 -1.118393 13 1 0 2.058425 1.137547 0.555096 14 6 0 1.242312 -0.775220 -0.098734 15 1 0 2.050031 -1.153075 0.554418 16 1 0 1.481311 -1.133910 -1.118924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083663 0.000000 3 C 1.501518 2.217679 0.000000 4 H 2.164996 2.411508 1.105669 0.000000 5 H 2.137103 2.840868 1.111135 1.771111 0.000000 6 C 1.338163 2.138212 2.449651 3.362296 2.863286 7 H 2.138214 2.539026 3.467879 4.286259 3.867860 8 C 2.449643 3.467873 2.799521 3.881669 2.971762 9 H 2.863271 3.867862 2.971689 4.068921 2.713512 10 H 3.362297 4.286261 3.881680 4.945452 4.068985 11 C 2.507823 3.388045 1.540862 2.180258 2.180478 12 H 2.907296 3.569973 2.165267 2.400574 3.065749 13 H 3.442333 4.292911 2.171053 2.581041 2.411898 14 C 2.889863 3.923210 2.586318 3.517895 2.989516 15 H 3.862019 4.923933 3.335691 4.241509 3.469122 16 H 3.386915 4.298067 3.317685 4.114012 3.940070 6 7 8 9 10 6 C 0.000000 7 H 1.083662 0.000000 8 C 1.501519 2.217683 0.000000 9 H 2.137119 2.840918 1.111133 0.000000 10 H 2.165002 2.411518 1.105668 1.771112 0.000000 11 C 2.889923 3.923288 2.586298 2.989337 3.517919 12 H 3.387228 4.298446 3.317850 3.940037 4.114263 13 H 3.861952 4.923884 3.335495 3.468671 4.241349 14 C 2.507774 3.387981 1.540859 2.180483 2.180263 15 H 3.442342 4.292864 2.171062 2.412031 2.580930 16 H 2.907061 3.569718 2.165260 3.065792 2.400681 11 12 13 14 15 11 C 0.000000 12 H 1.107504 0.000000 13 H 1.105348 1.767449 0.000000 14 C 1.541241 2.169221 2.179957 0.000000 15 H 2.179959 2.879916 2.290637 1.105347 0.000000 16 H 2.169226 2.257249 2.880091 1.107505 1.767451 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296551 4.6038763 2.6098606 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376120610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000001 0.000172 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165859760338E-02 A.U. after 10 cycles NFock= 9 Conv=0.83D-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=9.46D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134755 0.000086153 0.000405857 2 1 0.000016594 -0.000045989 0.000130983 3 6 0.000015507 0.000482462 -0.000597029 4 1 0.000009153 -0.000206410 -0.000126889 5 1 0.000013637 0.000177165 -0.000252909 6 6 -0.000135280 -0.000085078 0.000405557 7 1 0.000016885 0.000045798 0.000130903 8 6 0.000011978 -0.000482433 -0.000597228 9 1 0.000012273 -0.000177214 -0.000252895 10 1 0.000010694 0.000206305 -0.000126875 11 6 0.000086746 0.000060159 0.000298206 12 1 0.000058592 -0.000022527 0.000102747 13 1 -0.000063715 -0.000018180 0.000039102 14 6 0.000086516 -0.000060968 0.000298453 15 1 -0.000063649 0.000018702 0.000039140 16 1 0.000058823 0.000022055 0.000102877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597228 RMS 0.000211554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109166459 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 5.47081 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256144 0.673597 -0.256821 2 1 0 -2.063988 1.274113 -0.659550 3 6 0 -0.085011 1.408787 0.326831 4 1 0 -0.094396 2.474834 0.031833 5 1 0 -0.171901 1.396013 1.434602 6 6 0 -1.261108 -0.664232 -0.256932 7 1 0 -2.073384 -1.258673 -0.659757 8 6 0 -0.095436 -1.408174 0.326565 9 1 0 -0.182139 -1.394887 1.434343 10 1 0 -0.112745 -2.474085 0.031436 11 6 0 1.250583 0.765833 -0.092263 12 1 0 1.508952 1.121223 -1.109055 13 1 0 2.053120 1.135654 0.572299 14 6 0 1.244832 -0.775063 -0.092581 15 1 0 2.044744 -1.151141 0.571633 16 1 0 1.500289 -1.131958 -1.109582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500903 2.215273 0.000000 4 H 2.162738 2.408118 1.106151 0.000000 5 H 2.135037 2.824947 1.111247 1.771334 0.000000 6 C 1.337838 2.136328 2.453853 3.361300 2.879630 7 H 2.136330 2.532804 3.470206 4.281795 3.879347 8 C 2.453844 3.470199 2.816980 3.894177 3.016133 9 H 2.879609 3.879343 3.016058 4.116974 2.790919 10 H 3.361302 4.281799 3.894191 4.948953 4.117041 11 C 2.513816 3.400962 1.540403 2.178315 2.179887 12 H 2.927871 3.604349 2.164528 2.388434 3.061204 13 H 3.442697 4.299674 2.169437 2.587921 2.400432 14 C 2.894904 3.933048 2.591059 3.517221 3.008819 15 H 3.861588 4.927407 3.339013 4.244408 3.485143 16 H 3.403697 4.323862 3.321422 4.105460 3.957238 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 C 1.500903 2.215279 0.000000 9 H 2.135051 2.824998 1.111245 0.000000 10 H 2.162744 2.408128 1.106150 1.771335 0.000000 11 C 2.894960 3.933119 2.591040 3.008642 3.517247 12 H 3.403997 4.324223 3.321583 3.957205 4.105711 13 H 3.861518 4.927352 3.338822 3.484701 4.244256 14 C 2.513769 3.400901 1.540400 2.179891 2.178319 15 H 3.442711 4.299635 2.169445 2.400560 2.587808 16 H 2.927644 3.604100 2.164521 3.061250 2.388536 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105656 1.767280 0.000000 14 C 1.540906 2.167689 2.178585 0.000000 15 H 2.178586 2.876703 2.286810 1.105655 0.000000 16 H 2.167695 2.253198 2.876875 1.107666 1.767282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174292 4.6014123 2.5921897 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309024698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jb2813\Computational Final\Exercise 1\first_irc_pm6.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000001 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175964292927E-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=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010867 0.000093028 0.000175655 2 1 0.000054986 -0.000036654 0.000072232 3 6 -0.000015691 0.000211518 -0.000190225 4 1 0.000000982 -0.000219688 -0.000015141 5 1 0.000016161 0.000075215 -0.000233820 6 6 -0.000011542 -0.000092929 0.000175600 7 1 0.000055223 0.000036205 0.000072214 8 6 -0.000017210 -0.000211333 -0.000190266 9 1 0.000015580 -0.000075296 -0.000233801 10 1 0.000002620 0.000219650 -0.000015110 11 6 -0.000001227 0.000068567 0.000115800 12 1 0.000008302 -0.000016763 0.000080536 13 1 -0.000052060 -0.000013212 -0.000005005 14 6 -0.000001695 -0.000068617 0.000115761 15 1 -0.000051997 0.000013616 -0.000005016 16 1 0.000008435 0.000016691 0.000080586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233820 RMS 0.000105533 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 = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227996675 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 = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.73213 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73213 2 -0.11452 -5.47081 3 -0.11432 -5.20952 4 -0.11401 -4.94823 5 -0.11358 -4.68695 6 -0.11300 -4.42572 7 -0.11226 -4.16514 8 -0.11120 -3.91485 9 -0.10885 -3.65695 10 -0.10460 -3.39604 11 -0.09857 -3.13485 12 -0.09108 -2.87362 13 -0.08242 -2.61237 14 -0.07288 -2.35112 15 -0.06273 -2.08987 16 -0.05220 -1.82863 17 -0.04157 -1.56740 18 -0.03113 -1.30617 19 -0.02126 -1.04495 20 -0.01248 -0.78372 21 -0.00556 -0.52248 22 -0.00131 -0.26126 23 0.00000 0.00000 24 -0.00099 0.26112 25 -0.00332 0.52224 26 -0.00628 0.78338 27 -0.00946 1.04454 28 -0.01264 1.30574 29 -0.01570 1.56696 30 -0.01858 1.82821 31 -0.02125 2.08946 32 -0.02368 2.35073 33 -0.02589 2.61200 34 -0.02788 2.87328 35 -0.02965 3.13455 36 -0.03122 3.39582 37 -0.03261 3.65709 38 -0.03382 3.91836 39 -0.03487 4.17962 40 -0.03578 4.44088 41 -0.03657 4.70214 42 -0.03724 4.96339 43 -0.03782 5.22465 44 -0.03832 5.48591 45 -0.03874 5.74716 46 -0.03910 6.00842 47 -0.03941 6.26968 48 -0.03967 6.53093 49 -0.03989 6.79216 50 -0.04008 7.05338 51 -0.04024 7.31458 52 -0.04037 7.57575 53 -0.04049 7.83687 54 -0.04060 8.09796 55 -0.04069 8.35903 56 -0.04078 8.62011 57 -0.04086 8.88123 58 -0.04094 9.14239 59 -0.04102 9.40359 60 -0.04109 9.66476 61 -0.04116 9.92587 62 -0.04123 10.18691 63 -0.04129 10.44788 64 -0.04135 10.70884 65 -0.04140 10.96984 66 -0.04144 11.23091 67 -0.04148 11.49202 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256144 0.673597 -0.256821 2 1 0 -2.063988 1.274113 -0.659550 3 6 0 -0.085011 1.408787 0.326831 4 1 0 -0.094396 2.474834 0.031833 5 1 0 -0.171901 1.396013 1.434602 6 6 0 -1.261108 -0.664232 -0.256932 7 1 0 -2.073384 -1.258673 -0.659757 8 6 0 -0.095436 -1.408174 0.326565 9 1 0 -0.182139 -1.394887 1.434343 10 1 0 -0.112745 -2.474085 0.031436 11 6 0 1.250583 0.765833 -0.092263 12 1 0 1.508952 1.121223 -1.109055 13 1 0 2.053120 1.135654 0.572299 14 6 0 1.244832 -0.775063 -0.092581 15 1 0 2.044744 -1.151141 0.571633 16 1 0 1.500289 -1.131958 -1.109582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084169 0.000000 3 C 1.500903 2.215273 0.000000 4 H 2.162738 2.408118 1.106151 0.000000 5 H 2.135037 2.824947 1.111247 1.771334 0.000000 6 C 1.337838 2.136328 2.453853 3.361300 2.879630 7 H 2.136330 2.532804 3.470206 4.281795 3.879347 8 C 2.453844 3.470199 2.816980 3.894177 3.016133 9 H 2.879609 3.879343 3.016058 4.116974 2.790919 10 H 3.361302 4.281799 3.894191 4.948953 4.117041 11 C 2.513816 3.400962 1.540403 2.178315 2.179887 12 H 2.927871 3.604349 2.164528 2.388434 3.061204 13 H 3.442697 4.299674 2.169437 2.587921 2.400432 14 C 2.894904 3.933048 2.591059 3.517221 3.008819 15 H 3.861588 4.927407 3.339013 4.244408 3.485143 16 H 3.403697 4.323862 3.321422 4.105460 3.957238 6 7 8 9 10 6 C 0.000000 7 H 1.084168 0.000000 8 C 1.500903 2.215279 0.000000 9 H 2.135051 2.824998 1.111245 0.000000 10 H 2.162744 2.408128 1.106150 1.771335 0.000000 11 C 2.894960 3.933119 2.591040 3.008642 3.517247 12 H 3.403997 4.324223 3.321583 3.957205 4.105711 13 H 3.861518 4.927352 3.338822 3.484701 4.244256 14 C 2.513769 3.400901 1.540400 2.179891 2.178319 15 H 3.442711 4.299635 2.169445 2.400560 2.587808 16 H 2.927644 3.604100 2.164521 3.061250 2.388536 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105656 1.767280 0.000000 14 C 1.540906 2.167689 2.178585 0.000000 15 H 2.178586 2.876703 2.286810 1.105655 0.000000 16 H 2.167695 2.253198 2.876875 1.107666 1.767282 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174292 4.6014123 2.5921897 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156307 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254888 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859088 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156311 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859087 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871630 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877754 0.000000 0.000000 0.000000 14 C 0.000000 4.243537 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871627 Mulliken charges: 1 1 C -0.156307 2 H 0.134608 3 C -0.254888 4 H 0.128597 5 H 0.140912 6 C -0.156311 7 H 0.134608 8 C -0.254887 9 H 0.140913 10 H 0.128597 11 C -0.243538 12 H 0.128370 13 H 0.122246 14 C -0.243537 15 H 0.122245 16 H 0.128373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021700 3 C 0.014621 6 C -0.021702 8 C 0.014622 11 C 0.007078 14 C 0.007082 APT charges: 1 1 C -0.156307 2 H 0.134608 3 C -0.254888 4 H 0.128597 5 H 0.140912 6 C -0.156311 7 H 0.134608 8 C -0.254887 9 H 0.140913 10 H 0.128597 11 C -0.243538 12 H 0.128370 13 H 0.122246 14 C -0.243537 15 H 0.122245 16 H 0.128373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021700 3 C 0.014621 6 C -0.021702 8 C 0.014622 11 C 0.007078 14 C 0.007082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= -0.0017 Z= 0.2494 Tot= 0.5167 N-N= 1.465309024698D+02 E-N=-2.511308949324D+02 KE=-2.116453187282D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 0.058 41.015 2.546 -0.008 21.043 This type of calculation cannot be archived. THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 23 minutes 9.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 11 22:38:37 2017.