Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1828. 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 28-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=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=100,44=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=100,44=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 -0.59972 -0.70196 1.45337 C -0.60103 0.70597 1.45178 C -0.99239 1.35706 0.28981 C -2.08196 0.7695 -0.57498 C -2.08002 -0.77306 -0.57368 C -0.98895 -1.35635 0.29233 H -0.83861 2.43034 0.18608 H -0.13945 1.25268 2.2688 H -0.13751 -1.24604 2.27175 H -3.05605 1.13423 -0.18371 H -2.01973 1.1544 -1.60965 H -3.05321 -1.13969 -0.18203 H -2.01645 -1.15942 -1.60774 H -0.8341 -2.42987 0.19199 C 0.62255 -0.70092 -0.95457 C 0.62242 0.69843 -0.95695 C 2.40422 0.00129 0.32785 H 0.29577 -1.41667 -1.68458 H 0.29383 1.41224 -1.68785 H 3.4496 0.00134 -0.00522 H 2.23847 0.00283 1.41312 O 1.74976 -1.16403 -0.24218 O 1.74859 1.16452 -0.24541 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 = 100 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 -0.599720 -0.701964 1.453374 2 6 0 -0.601034 0.705967 1.451783 3 6 0 -0.992394 1.357062 0.289811 4 6 0 -2.081959 0.769496 -0.574976 5 6 0 -2.080018 -0.773060 -0.573684 6 6 0 -0.988952 -1.356345 0.292325 7 1 0 -0.838614 2.430338 0.186084 8 1 0 -0.139447 1.252676 2.268796 9 1 0 -0.137514 -1.246042 2.271754 10 1 0 -3.056048 1.134233 -0.183706 11 1 0 -2.019728 1.154397 -1.609649 12 1 0 -3.053208 -1.139686 -0.182030 13 1 0 -2.016450 -1.159423 -1.607742 14 1 0 -0.834103 -2.429873 0.191991 15 6 0 0.622550 -0.700922 -0.954574 16 6 0 0.622416 0.698434 -0.956950 17 6 0 2.404222 0.001290 0.327850 18 1 0 0.295766 -1.416665 -1.684576 19 1 0 0.293831 1.412238 -1.687853 20 1 0 3.449604 0.001341 -0.005219 21 1 0 2.238474 0.002829 1.413118 22 8 0 1.749755 -1.164032 -0.242183 23 8 0 1.748591 1.164519 -0.245407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407933 0.000000 3 C 2.397428 1.388260 0.000000 4 C 2.911431 2.510961 1.510047 0.000000 5 C 2.511036 2.911603 2.542827 1.542558 0.000000 6 C 1.388435 2.397489 2.713410 2.542848 1.510172 7 H 3.387390 2.152183 1.089187 2.209868 3.518535 8 H 2.167344 1.086031 2.157498 3.477622 3.993634 9 H 1.086002 2.167381 3.381578 3.993386 3.477578 10 H 3.476377 2.980827 2.128976 1.111294 2.177724 11 H 3.852870 3.403843 2.168971 1.105699 2.189052 12 H 2.980898 3.476915 3.271596 2.177776 1.111263 13 H 3.403942 3.852762 3.313924 2.188978 1.105709 14 H 2.152137 3.387461 3.791504 3.518714 2.209885 15 C 2.700400 3.044183 2.896867 3.101708 2.730230 16 C 3.043746 2.701644 2.143785 2.732142 3.100861 17 C 3.284058 3.285020 3.657399 4.640157 4.639051 18 H 3.340572 3.891859 3.640209 3.415273 2.700492 19 H 3.890449 3.340197 2.359783 2.701109 3.413511 20 H 4.361096 4.361997 4.653640 5.613633 5.612448 21 H 2.924671 2.925526 3.678896 4.817306 4.816509 22 O 2.934017 3.448569 3.762753 4.304801 3.863925 23 O 3.447344 2.934529 2.799380 3.864941 4.303513 6 7 8 9 10 6 C 0.000000 7 H 3.791155 0.000000 8 H 3.381581 2.492672 0.000000 9 H 2.157603 4.284546 2.498720 0.000000 10 H 3.271463 2.594927 3.812526 4.495869 0.000000 11 H 3.314186 2.499543 4.311317 4.936611 1.762861 12 H 2.129109 4.217227 4.496660 3.812301 2.273921 13 H 2.169052 4.182283 4.936487 4.311426 2.893009 14 H 1.089269 4.860217 4.284487 2.492410 4.216757 15 C 2.140391 3.638803 3.845426 3.359173 4.182597 16 C 2.894704 2.537839 3.360514 3.844868 3.784035 17 C 3.654869 4.054178 3.435621 3.434388 5.599982 18 H 2.358448 4.425564 4.789983 3.983640 4.471504 19 H 3.637539 2.414663 3.983499 4.788632 3.682585 20 H 4.651088 4.932082 4.429252 4.428091 6.605968 21 H 3.676929 4.106931 2.819364 2.818200 5.644633 22 O 2.796998 4.450007 3.964162 3.144581 5.327399 23 O 3.760060 2.912407 3.145421 3.962865 4.805131 11 12 13 14 15 11 H 0.000000 12 H 2.892921 0.000000 13 H 2.313823 1.762927 0.000000 14 H 4.183133 2.594013 2.500205 0.000000 15 C 3.294384 3.781605 2.757022 2.534901 0.000000 16 C 2.759501 4.182033 3.292230 3.637007 1.399358 17 C 4.965369 5.598691 4.963478 4.051637 2.304792 18 H 3.460851 3.681031 2.327750 2.413441 1.073303 19 H 2.329196 4.470178 3.457927 4.423558 2.260796 20 H 5.815267 6.604526 5.813192 4.929487 3.063769 21 H 5.347477 5.643734 5.346102 4.104865 2.951684 22 O 4.631855 4.803401 4.006129 2.909842 1.411582 23 O 4.007678 5.326411 4.629492 4.447615 2.291453 16 17 18 19 20 16 C 0.000000 17 C 2.304681 0.000000 18 H 2.260483 3.241302 0.000000 19 H 1.073174 3.241540 2.828906 0.000000 20 H 3.063449 1.097159 3.844174 3.844579 0.000000 21 H 2.951734 1.097853 3.922344 3.922256 1.865079 22 O 2.291411 1.453011 2.063590 3.293455 2.074544 23 O 1.411311 1.453127 3.293087 2.063575 2.074637 21 22 23 21 H 0.000000 22 O 2.083370 0.000000 23 O 2.083318 2.328554 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533349 1.0814115 0.9942626 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1403809916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615366135349E-02 A.U. after 18 cycles NFock= 17 Conv=0.49D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.32D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.55D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.51D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.14D-06 Max=8.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.29D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.03D-09 Max=1.75D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55266 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49384 -0.48620 -0.46381 -0.46173 -0.44395 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01631 0.01791 0.06114 0.08346 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174144 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.097004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264475 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264628 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096371 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856709 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856667 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857818 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857821 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870738 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867961 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993781 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993980 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786542 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825348 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825279 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871917 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873663 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.426026 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425697 Mulliken charges: 1 1 C -0.174759 2 C -0.174144 3 C -0.097004 4 C -0.264475 5 C -0.264628 6 C -0.096371 7 H 0.132074 8 H 0.143291 9 H 0.143333 10 H 0.142182 11 H 0.129253 12 H 0.142179 13 H 0.129262 14 H 0.132039 15 C 0.006219 16 C 0.006020 17 C 0.213458 18 H 0.174652 19 H 0.174721 20 H 0.128083 21 H 0.126337 22 O -0.426026 23 O -0.425697 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031426 2 C -0.030853 3 C 0.035070 4 C 0.006960 5 C 0.006813 6 C 0.035669 15 C 0.180871 16 C 0.180741 17 C 0.467878 22 O -0.426026 23 O -0.425697 APT charges: 1 1 C -0.174759 2 C -0.174144 3 C -0.097004 4 C -0.264475 5 C -0.264628 6 C -0.096371 7 H 0.132074 8 H 0.143291 9 H 0.143333 10 H 0.142182 11 H 0.129253 12 H 0.142179 13 H 0.129262 14 H 0.132039 15 C 0.006219 16 C 0.006020 17 C 0.213458 18 H 0.174652 19 H 0.174721 20 H 0.128083 21 H 0.126337 22 O -0.426026 23 O -0.425697 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031426 2 C -0.030853 3 C 0.035070 4 C 0.006960 5 C 0.006813 6 C 0.035669 15 C 0.180871 16 C 0.180741 17 C 0.467878 22 O -0.426026 23 O -0.425697 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1524 Y= -0.0010 Z= -0.8213 Tot= 1.4151 N-N= 3.821403809916D+02 E-N=-6.880733668945D+02 KE=-3.752887613112D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.121 -0.017 83.077 -0.850 -0.051 68.590 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002988 -0.000050188 -0.000031123 2 6 -0.000009215 0.000052496 -0.000026260 3 6 -0.000003481 -0.000013197 0.000030478 4 6 0.000004672 0.000005337 0.000000763 5 6 0.000016803 0.000002488 -0.000001129 6 6 -0.000049978 -0.000005447 0.000068051 7 1 -0.000003420 -0.000001460 0.000005295 8 1 -0.000002623 0.000001956 0.000000559 9 1 -0.000003157 -0.000002177 0.000001433 10 1 0.000001291 0.000000740 0.000002166 11 1 -0.000000718 -0.000000493 -0.000000019 12 1 0.000000199 0.000003358 0.000002622 13 1 -0.000015919 -0.000007682 0.000005785 14 1 0.000005212 0.000004629 -0.000005121 15 6 0.000032824 0.000052160 -0.000027585 16 6 0.000002501 -0.000050607 -0.000002623 17 6 -0.000003008 0.000002269 -0.000000214 18 1 0.000026327 0.000005910 -0.000006829 19 1 0.000011067 -0.000002236 -0.000000293 20 1 0.000000919 0.000000376 0.000003059 21 1 -0.000003357 -0.000000738 -0.000000658 22 8 -0.000005758 0.000003294 -0.000009117 23 8 0.000001808 -0.000000785 -0.000009240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068051 RMS 0.000018823 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 0.2579 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636183 -0.696360 1.452359 2 6 0 -0.637490 0.700325 1.450781 3 6 0 -1.017855 1.353111 0.273013 4 6 0 -2.120521 0.769581 -0.579082 5 6 0 -2.118582 -0.773196 -0.577790 6 6 0 -1.014365 -1.352445 0.275473 7 1 0 -0.874890 2.429239 0.181918 8 1 0 -0.187954 1.255203 2.269042 9 1 0 -0.186014 -1.248632 2.271989 10 1 0 -3.092324 1.135071 -0.184652 11 1 0 -2.061398 1.153965 -1.614445 12 1 0 -3.089474 -1.140564 -0.182960 13 1 0 -2.058139 -1.159047 -1.612544 14 1 0 -0.870433 -2.428831 0.187857 15 6 0 0.571952 -0.707973 -0.947188 16 6 0 0.571865 0.705444 -0.949620 17 6 0 2.365524 0.001261 0.323278 18 1 0 0.272587 -1.409905 -1.704471 19 1 0 0.270630 1.405440 -1.707736 20 1 0 3.410919 0.001315 -0.009945 21 1 0 2.200465 0.002811 1.408676 22 8 0 1.711845 -1.163648 -0.246963 23 8 0 1.710675 1.164084 -0.250193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396687 0.000000 3 C 2.395174 1.399265 0.000000 4 C 2.911871 2.514859 1.510776 0.000000 5 C 2.514939 2.912044 2.540994 1.542779 0.000000 6 C 1.399475 2.395255 2.705559 2.541031 1.510921 7 H 3.382361 2.157664 1.089398 2.210244 3.518453 8 H 2.162516 1.086058 2.163897 3.475982 3.993267 9 H 1.086025 2.162556 3.384809 3.993007 3.475932 10 H 3.473697 2.981586 2.135515 1.110657 2.178122 11 H 3.854897 3.410120 2.165904 1.105995 2.189035 12 H 2.981648 3.474220 3.273825 2.178173 1.110622 13 H 3.410230 3.854798 3.308845 2.188959 1.106006 14 H 2.157613 3.382434 3.785772 3.518629 2.210253 15 C 2.686550 3.032542 2.874795 3.093231 2.716557 16 C 3.032150 2.687841 2.107489 2.718520 3.092432 17 C 3.282033 3.282994 3.643800 4.639953 4.638848 18 H 3.361635 3.903451 3.634549 3.426898 2.718915 19 H 3.902060 3.361265 2.363535 2.719518 3.425137 20 H 4.359371 4.360270 4.639122 5.613464 5.612281 21 H 2.921869 2.922720 3.670235 4.817680 4.816888 22 O 2.935863 3.446173 3.749095 4.305195 3.864462 23 O 3.444949 2.936369 2.784663 3.865470 4.303903 6 7 8 9 10 6 C 0.000000 7 H 3.785411 0.000000 8 H 3.384833 2.491251 0.000000 9 H 2.164028 4.285986 2.503837 0.000000 10 H 3.273738 2.593503 3.803999 4.490408 0.000000 11 H 3.309103 2.502208 4.312948 4.939019 1.762804 12 H 2.135681 4.216753 4.491194 3.803753 2.275637 13 H 2.165981 4.182817 4.938917 4.313059 2.893336 14 H 1.089495 4.858075 4.285932 2.490965 4.216273 15 C 2.103959 3.634602 3.843911 3.351108 4.171953 16 C 2.872609 2.518917 3.352513 3.843378 3.767763 17 C 3.641216 4.051585 3.446537 3.445294 5.597466 18 H 2.362145 4.428791 4.806631 4.006066 4.484349 19 H 3.631839 2.435400 4.005950 4.805292 3.701668 20 H 4.636515 4.929481 4.440485 4.439315 6.603643 21 H 3.668242 4.104911 2.830771 2.829612 5.642192 22 O 2.782230 4.447918 3.973709 3.155030 5.326165 23 O 3.746342 2.910752 3.155890 3.972409 4.803534 11 12 13 14 15 11 H 0.000000 12 H 2.893260 0.000000 13 H 2.313015 1.762869 0.000000 14 H 4.183673 2.592543 2.502886 0.000000 15 C 3.293414 3.765265 2.750190 2.515979 0.000000 16 C 2.752678 4.171440 3.291308 3.632871 1.413419 17 C 4.968011 5.596164 4.966137 4.049087 2.309545 18 H 3.468288 3.700135 2.345989 2.434258 1.075084 19 H 2.347402 4.483010 3.465374 4.426841 2.266217 20 H 5.818013 6.602192 5.815957 4.926937 3.072662 21 H 5.350504 5.641283 5.349149 4.102889 2.950825 22 O 4.634512 4.801801 4.009689 2.908249 1.413262 23 O 4.011211 5.325162 4.632158 4.445564 2.299367 16 17 18 19 20 16 C 0.000000 17 C 2.309406 0.000000 18 H 2.265848 3.237830 0.000000 19 H 1.074931 3.238104 2.815347 0.000000 20 H 3.072298 1.097219 3.835634 3.836075 0.000000 21 H 2.950863 1.097877 3.924814 3.924749 1.864856 22 O 2.299301 1.452407 2.063113 3.288034 2.073685 23 O 1.412953 1.452534 3.287619 2.063107 2.073785 21 22 23 21 H 0.000000 22 O 2.083391 0.000000 23 O 2.083338 2.327735 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9574705 1.0844012 0.9967673 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2992573240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.071436 -0.000045 -0.008001 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.735975541841E-02 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.13D-03 Max=3.70D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=7.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.60D-06 Max=7.65D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=6.34D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=1.81D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.86D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001361778 0.005048901 0.003299858 2 6 0.001362278 -0.005036917 0.003318724 3 6 0.010111803 -0.002767463 -0.011247453 4 6 -0.000686359 0.000113754 0.000138801 5 6 -0.000675396 -0.000108123 0.000136161 6 6 0.010101961 0.002742225 -0.011248580 7 1 0.000010728 -0.000076844 0.000069093 8 1 -0.000801351 0.000161953 0.000281444 9 1 -0.000801157 -0.000163453 0.000281395 10 1 0.000089039 0.000050932 0.000179037 11 1 -0.000226128 -0.000030349 -0.000024453 12 1 0.000088716 -0.000046461 0.000180512 13 1 -0.000242557 0.000021813 -0.000018939 14 1 0.000015484 0.000080105 0.000061039 15 6 -0.010679504 -0.007236592 0.009109641 16 6 -0.010678989 0.007243467 0.009090335 17 6 -0.000662245 -0.000000983 -0.000320598 18 1 0.001179631 0.000734617 -0.000915094 19 1 0.001164306 -0.000729605 -0.000909510 20 1 -0.000062082 0.000000227 -0.000042229 21 1 -0.000011244 -0.000000407 -0.000018238 22 8 0.000019071 0.000485388 -0.000697723 23 8 0.000022217 -0.000486184 -0.000703222 ------------------------------------------------------------------- Cartesian Forces: Max 0.011248580 RMS 0.003915272 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 = 0.000015328 at pt 45 Maximum DWI gradient std dev = 0.025723755 at pt 33 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 = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 0.25788 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634644 -0.690507 1.456110 2 6 0 -0.635949 0.694482 1.454549 3 6 0 -1.005900 1.349785 0.259943 4 6 0 -2.121379 0.769713 -0.578901 5 6 0 -2.119446 -0.773324 -0.577598 6 6 0 -1.002430 -1.349151 0.262399 7 1 0 -0.875049 2.428746 0.183030 8 1 0 -0.199096 1.257925 2.273606 9 1 0 -0.197141 -1.251368 2.276546 10 1 0 -3.091279 1.135814 -0.182283 11 1 0 -2.064552 1.153449 -1.614976 12 1 0 -3.088444 -1.141234 -0.180530 13 1 0 -2.061465 -1.158630 -1.613027 14 1 0 -0.870562 -2.428329 0.188907 15 6 0 0.559507 -0.716105 -0.936340 16 6 0 0.559408 0.713594 -0.938779 17 6 0 2.364716 0.001261 0.322901 18 1 0 0.288309 -1.402097 -1.720190 19 1 0 0.286195 1.397672 -1.723367 20 1 0 3.410105 0.001321 -0.010530 21 1 0 2.200313 0.002807 1.408432 22 8 0 1.711912 -1.163229 -0.247569 23 8 0 1.710742 1.163667 -0.250805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384991 0.000000 3 C 2.394043 1.411868 0.000000 4 C 2.912713 2.519341 1.511434 0.000000 5 C 2.519418 2.912875 2.539498 1.543039 0.000000 6 C 1.412099 2.394152 2.698939 2.539570 1.511588 7 H 3.377613 2.163701 1.089585 2.210491 3.518570 8 H 2.157404 1.085893 2.171224 3.474237 3.992880 9 H 1.085858 2.157444 3.389215 3.992622 3.474179 10 H 3.472008 2.983729 2.142464 1.109974 2.178426 11 H 3.856991 3.416656 2.162084 1.106315 2.188977 12 H 2.983770 3.472474 3.276612 2.178448 1.109945 13 H 3.416806 3.856961 3.303692 2.188953 1.106316 14 H 2.163674 3.377697 3.781204 3.518741 2.210493 15 C 2.674036 3.022453 2.854732 3.085866 2.703472 16 C 3.022045 2.675306 2.071681 2.705417 3.085067 17 C 3.280071 3.281032 3.630914 4.639915 4.638814 18 H 3.383354 3.915209 3.628878 3.438880 2.738276 19 H 3.913760 3.382895 2.367556 2.738713 3.437022 20 H 4.357712 4.358610 4.625215 5.613447 5.612271 21 H 2.918893 2.919746 3.662401 4.818159 4.817366 22 O 2.938080 3.443944 3.736217 4.305830 3.865263 23 O 3.442725 2.938592 2.770496 3.866264 4.304541 6 7 8 9 10 6 C 0.000000 7 H 3.780877 0.000000 8 H 3.389268 2.489627 0.000000 9 H 2.171367 4.287844 2.509295 0.000000 10 H 3.276596 2.591679 3.796186 4.485589 0.000000 11 H 3.303883 2.504820 4.314152 4.941084 1.762693 12 H 2.142632 4.216166 4.486322 3.795917 2.277051 13 H 2.162193 4.183620 4.941061 4.314288 2.893444 14 H 1.089686 4.857081 4.287809 2.489371 4.215741 15 C 2.068180 3.633323 3.843960 3.343899 4.162505 16 C 2.852557 2.501574 3.345302 3.843404 3.752075 17 C 3.628352 4.050719 3.457974 3.456721 5.595561 18 H 2.366320 4.432946 4.823245 4.028930 4.497529 19 H 3.626135 2.458852 4.028751 4.821860 3.721672 20 H 4.622632 4.928733 4.452265 4.451087 6.601861 21 H 3.660429 4.104222 2.842711 2.841542 5.640480 22 O 2.768084 4.447480 3.983750 3.165977 5.325458 23 O 3.733488 2.911178 3.166862 3.982451 4.802591 11 12 13 14 15 11 H 0.000000 12 H 2.893365 0.000000 13 H 2.312082 1.762679 0.000000 14 H 4.184344 2.590771 2.505464 0.000000 15 C 3.292638 3.749604 2.742851 2.498597 0.000000 16 C 2.745156 4.161989 3.290716 3.631552 1.429701 17 C 4.970042 5.594256 4.968324 4.048195 2.314969 18 H 3.475319 3.720358 2.364783 2.457801 1.076361 19 H 2.365883 4.496063 3.472516 4.430932 2.272040 20 H 5.820096 6.600415 5.818210 4.926163 3.081839 21 H 5.352947 5.639555 5.351720 4.102187 2.950768 22 O 4.636646 4.800875 4.012839 2.908636 1.415049 23 O 4.014214 5.324444 4.634465 4.445099 2.308429 16 17 18 19 20 16 C 0.000000 17 C 2.314820 0.000000 18 H 2.271617 3.233434 0.000000 19 H 1.076191 3.233794 2.799771 0.000000 20 H 3.081469 1.097276 3.825981 3.826542 0.000000 21 H 2.950794 1.097912 3.926549 3.926533 1.864686 22 O 2.308355 1.451766 2.062115 3.281595 2.072733 23 O 1.414724 1.451898 3.281090 2.062167 2.072828 21 22 23 21 H 0.000000 22 O 2.083390 0.000000 23 O 2.083349 2.326898 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9604756 1.0870224 0.9989605 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.4144961560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= 0.000037 0.000000 -0.000187 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111858230890E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.55D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.17D-04 Max=7.05D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.26D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.25D-05 Max=5.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.53D-06 Max=8.20D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=5.12D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.68D-08 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.61D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.52D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002597821 0.008972757 0.006219054 2 6 0.002606844 -0.008959353 0.006246903 3 6 0.021153921 -0.005913251 -0.022534479 4 6 -0.001422955 0.000196681 0.000261314 5 6 -0.001435145 -0.000199852 0.000271922 6 6 0.021182538 0.005883642 -0.022582423 7 1 0.000001971 -0.000135460 0.000146946 8 1 -0.001690622 0.000390615 0.000634411 9 1 -0.001688110 -0.000393224 0.000632770 10 1 0.000189053 0.000130325 0.000379501 11 1 -0.000489677 -0.000087149 -0.000078821 12 1 0.000189084 -0.000126335 0.000384789 13 1 -0.000497324 0.000083121 -0.000077212 14 1 -0.000004068 0.000134213 0.000149284 15 6 -0.021877846 -0.013978186 0.018810900 16 6 -0.021857254 0.014002019 0.018761005 17 6 -0.001490063 -0.000002917 -0.000683807 18 1 0.002289070 0.001355928 -0.001987415 19 1 0.002285708 -0.001352071 -0.001988882 20 1 -0.000130295 0.000000057 -0.000094939 21 1 -0.000020459 0.000000385 -0.000032276 22 8 0.000055853 0.000992470 -0.001413680 23 8 0.000051956 -0.000994416 -0.001424866 ------------------------------------------------------------------- Cartesian Forces: Max 0.022582423 RMS 0.007923631 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 = 0.000013052 at pt 13 Maximum DWI gradient std dev = 0.010874039 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.51571 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633166 -0.685476 1.459647 2 6 0 -0.634467 0.689458 1.458102 3 6 0 -0.993597 1.346368 0.246936 4 6 0 -2.122175 0.769815 -0.578746 5 6 0 -2.120249 -0.773429 -0.577438 6 6 0 -0.990111 -1.345751 0.249366 7 1 0 -0.875063 2.428044 0.183979 8 1 0 -0.210849 1.260853 2.278239 9 1 0 -0.208876 -1.254314 2.281166 10 1 0 -3.089900 1.136789 -0.179573 11 1 0 -2.067978 1.152815 -1.615549 12 1 0 -3.087064 -1.142185 -0.177787 13 1 0 -2.064936 -1.158020 -1.613593 14 1 0 -0.870623 -2.427634 0.189878 15 6 0 0.546877 -0.724059 -0.925402 16 6 0 0.546787 0.721563 -0.927869 17 6 0 2.363819 0.001260 0.322504 18 1 0 0.303527 -1.393473 -1.734551 19 1 0 0.301406 1.389060 -1.737742 20 1 0 3.409186 0.001321 -0.011210 21 1 0 2.200166 0.002810 1.408206 22 8 0 1.711922 -1.162790 -0.248177 23 8 0 1.710751 1.163226 -0.251418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374935 0.000000 3 C 2.393526 1.423878 0.000000 4 C 2.913771 2.523585 1.512564 0.000000 5 C 2.523661 2.913933 2.538203 1.543246 0.000000 6 C 1.424132 2.393659 2.692123 2.538299 1.512736 7 H 3.373403 2.168861 1.089971 2.210601 3.518476 8 H 2.153286 1.085619 2.178578 3.472268 3.992368 9 H 1.085584 2.153325 3.393733 3.992105 3.472205 10 H 3.470336 2.985170 2.149493 1.109280 2.178865 11 H 3.859382 3.423009 2.158844 1.106611 2.188795 12 H 2.985195 3.470776 3.279618 2.178882 1.109249 13 H 3.423166 3.859369 3.298681 2.188775 1.106611 14 H 2.168828 3.373489 3.776436 3.518643 2.210595 15 C 2.661287 3.012423 2.834449 3.078257 2.690182 16 C 3.012023 2.662565 2.035517 2.692132 3.077480 17 C 3.278204 3.279164 3.617633 4.639727 4.638631 18 H 3.403168 3.925744 3.621539 3.449598 2.756456 19 H 3.924337 3.402752 2.370190 2.756897 3.447764 20 H 4.356113 4.357010 4.610887 5.613255 5.612085 21 H 2.916189 2.917039 3.654288 4.818600 4.817812 22 O 2.940056 3.442056 3.723015 4.306337 3.865947 23 O 3.440841 2.940571 2.755974 3.866941 4.305053 6 7 8 9 10 6 C 0.000000 7 H 3.776115 0.000000 8 H 3.393812 2.487859 0.000000 9 H 2.178737 4.289727 2.515169 0.000000 10 H 3.279651 2.589404 3.787501 4.480279 0.000000 11 H 3.298870 2.507500 4.315343 4.943169 1.762558 12 H 2.149677 4.215490 4.480990 3.787214 2.278976 13 H 2.158960 4.184127 4.943171 4.315481 2.893633 14 H 1.090086 4.855684 4.289696 2.487584 4.215068 15 C 2.031973 3.631583 3.844131 3.336826 4.152730 16 C 2.832266 2.483937 3.338260 3.843569 3.736021 17 C 3.615057 4.049547 3.469927 3.468658 5.593260 18 H 2.368903 4.435518 4.838647 4.050667 4.509493 19 H 3.618813 2.481246 4.050550 4.837296 3.740654 20 H 4.608287 4.927664 4.464600 4.463404 6.599678 21 H 3.652313 4.103356 2.855280 2.854103 5.638417 22 O 2.753544 4.446722 3.994230 3.177329 5.324496 23 O 3.720270 2.911317 3.178245 3.992925 4.801261 11 12 13 14 15 11 H 0.000000 12 H 2.893566 0.000000 13 H 2.310839 1.762537 0.000000 14 H 4.184835 2.588468 2.508148 0.000000 15 C 3.291873 3.733536 2.735598 2.480993 0.000000 16 C 2.737860 4.152235 3.290007 3.629856 1.445624 17 C 4.972218 5.591949 4.970540 4.047065 2.320481 18 H 3.481635 3.739354 2.383209 2.480230 1.077987 19 H 2.384266 4.508036 3.478879 4.433568 2.277152 20 H 5.822299 6.598228 5.820456 4.925142 3.091073 21 H 5.355620 5.637481 5.354427 4.101357 2.950835 22 O 4.638898 4.799547 4.016097 2.908825 1.417197 23 O 4.017431 5.323474 4.636757 4.444380 2.317477 16 17 18 19 20 16 C 0.000000 17 C 2.320318 0.000000 18 H 2.276683 3.228243 0.000000 19 H 1.077802 3.228645 2.782535 0.000000 20 H 3.090686 1.097340 3.815818 3.816416 0.000000 21 H 2.950850 1.097968 3.927310 3.927336 1.864530 22 O 2.317392 1.451088 2.060606 3.274186 2.071717 23 O 1.416850 1.451224 3.273633 2.060683 2.071812 21 22 23 21 H 0.000000 22 O 2.083413 0.000000 23 O 2.083373 2.326018 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9635004 1.0897400 1.0011820 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.5407386194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= 0.000018 0.000000 -0.000153 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173044364831E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.94D-03 Max=3.19D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.56D-04 Max=5.93D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.09D-04 Max=1.90D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.36D-06 Max=8.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.25D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.87D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 29 RMS=5.72D-08 Max=5.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.02D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.84D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003397742 0.010457432 0.007887476 2 6 0.003405680 -0.010442530 0.007926754 3 6 0.030284758 -0.008587829 -0.030941185 4 6 -0.001771815 0.000211832 0.000290011 5 6 -0.001785078 -0.000217451 0.000301386 6 6 0.030317915 0.008545804 -0.031001232 7 1 0.000037339 -0.000206989 0.000160483 8 1 -0.002462124 0.000602303 0.000907922 9 1 -0.002458112 -0.000606243 0.000905142 10 1 0.000339109 0.000228091 0.000611485 11 1 -0.000746098 -0.000141590 -0.000124889 12 1 0.000339771 -0.000223741 0.000617711 13 1 -0.000753697 0.000137608 -0.000123770 14 1 0.000026912 0.000206139 0.000165691 15 6 -0.030708711 -0.018532045 0.026401165 16 6 -0.030692957 0.018573779 0.026337414 17 6 -0.002324817 -0.000002982 -0.001001819 18 1 0.003037387 0.001939750 -0.002579689 19 1 0.003039804 -0.001938302 -0.002584675 20 1 -0.000198363 -0.000000163 -0.000145317 21 1 -0.000032581 0.000000579 -0.000044841 22 8 -0.000145861 0.001448101 -0.001976352 23 8 -0.000146205 -0.001451554 -0.001988875 ------------------------------------------------------------------- Cartesian Forces: Max 0.031001232 RMS 0.010976742 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 = 0.000017669 at pt 28 Maximum DWI gradient std dev = 0.006655584 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 0.77355 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631795 -0.681418 1.462780 2 6 0 -0.633093 0.685406 1.461252 3 6 0 -0.980777 1.342709 0.234079 4 6 0 -2.122844 0.769887 -0.578643 5 6 0 -2.120923 -0.773503 -0.577330 6 6 0 -0.977281 -1.342111 0.236488 7 1 0 -0.874686 2.427026 0.184561 8 1 0 -0.223312 1.264029 2.282875 9 1 0 -0.221318 -1.257510 2.285787 10 1 0 -3.087976 1.138047 -0.176250 11 1 0 -2.071865 1.152091 -1.616182 12 1 0 -3.085136 -1.143423 -0.174435 13 1 0 -2.068858 -1.157314 -1.614221 14 1 0 -0.870300 -2.426622 0.190488 15 6 0 0.534011 -0.731567 -0.914282 16 6 0 0.533923 0.729091 -0.916773 17 6 0 2.362791 0.001259 0.322075 18 1 0 0.318007 -1.384053 -1.747267 19 1 0 0.315907 1.379641 -1.750490 20 1 0 3.408140 0.001319 -0.011965 21 1 0 2.199987 0.002813 1.407977 22 8 0 1.711825 -1.162321 -0.248797 23 8 0 1.710654 1.162757 -0.252041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366825 0.000000 3 C 2.393446 1.434882 0.000000 4 C 2.914948 2.527383 1.514252 0.000000 5 C 2.527456 2.915111 2.537060 1.543392 0.000000 6 C 1.435154 2.393603 2.684823 2.537181 1.514441 7 H 3.369757 2.172912 1.090619 2.210540 3.518092 8 H 2.150391 1.085260 2.185751 3.469969 3.991646 9 H 1.085225 2.150427 3.398150 3.991378 3.469899 10 H 3.468386 2.985423 2.156512 1.108577 2.179468 11 H 3.862068 3.429062 2.156450 1.106872 2.188500 12 H 2.985432 3.468804 3.282691 2.179483 1.108545 13 H 3.429222 3.862069 3.293972 2.188480 1.106871 14 H 2.172866 3.369840 3.771201 3.518252 2.210521 15 C 2.648026 3.002183 2.813528 3.070162 2.676559 16 C 3.001784 2.649309 1.998826 2.678509 3.069400 17 C 3.276401 3.277362 3.603704 4.639290 4.638198 18 H 3.420558 3.934697 3.612174 3.458742 2.773067 19 H 3.933346 3.420213 2.370922 2.773542 3.456946 20 H 4.354547 4.355446 4.595918 5.612807 5.611642 21 H 2.913789 2.914637 3.645630 4.818914 4.818130 22 O 2.941652 3.440494 3.709238 4.306612 3.866402 23 O 3.439282 2.942174 2.740894 3.867392 4.305334 6 7 8 9 10 6 C 0.000000 7 H 3.770890 0.000000 8 H 3.398255 2.485914 0.000000 9 H 2.185924 4.291601 2.521542 0.000000 10 H 3.282769 2.586562 3.777495 4.474153 0.000000 11 H 3.294168 2.510254 4.316518 4.945307 1.762408 12 H 2.156708 4.214626 4.474845 3.777189 2.281472 13 H 2.156575 4.184394 4.945331 4.316654 2.893967 14 H 1.090745 4.853653 4.291571 2.485614 4.214196 15 C 1.995253 3.628855 3.844185 3.329801 4.142335 16 C 2.811338 2.465785 3.331263 3.843613 3.719378 17 C 3.601118 4.047779 3.482421 3.481133 5.590303 18 H 2.369559 4.436079 4.852567 4.070922 4.519934 19 H 3.609481 2.501789 4.070892 4.851259 3.758061 20 H 4.593305 4.925979 4.477519 4.476303 6.596868 21 H 3.643657 4.102093 2.868535 2.867348 5.635698 22 O 2.738451 4.445362 4.005158 3.189078 5.323067 23 O 3.706483 2.910838 3.190029 4.003846 4.799293 11 12 13 14 15 11 H 0.000000 12 H 2.893914 0.000000 13 H 2.309408 1.762385 0.000000 14 H 4.185092 2.585589 2.510907 0.000000 15 C 3.291113 3.716884 2.728755 2.462887 0.000000 16 C 2.730977 4.141855 3.289290 3.627174 1.460660 17 C 4.974680 5.588983 4.973032 4.045343 2.325952 18 H 3.487219 3.756739 2.401299 2.500783 1.079935 19 H 2.402348 4.518507 3.484511 4.434199 2.281231 20 H 5.824796 6.595413 5.822986 4.923508 3.100309 21 H 5.358647 5.634750 5.357482 4.100133 2.950877 22 O 4.641396 4.797575 4.019698 2.908401 1.419741 23 O 4.021001 5.322038 4.639286 4.443061 2.326266 16 17 18 19 20 16 C 0.000000 17 C 2.325778 0.000000 18 H 2.280728 3.222175 0.000000 19 H 1.079737 3.222608 2.763697 0.000000 20 H 3.099912 1.097423 3.805188 3.805804 0.000000 21 H 2.950883 1.098040 3.926934 3.927000 1.864370 22 O 2.326174 1.450369 2.058471 3.265768 2.070661 23 O 1.419377 1.450507 3.265181 2.058569 2.070756 21 22 23 21 H 0.000000 22 O 2.083444 0.000000 23 O 2.083405 2.325080 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9668098 1.0926549 1.0035077 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6902324633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000006 0.000000 -0.000113 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250179180429E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.83D-03 Max=2.79D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.17D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.40D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.42D-06 Max=6.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.45D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.35D-08 Max=3.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.09D-09 Max=5.46D-08 NDo= 72 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 0.003719890 0.009919536 0.008190391 2 6 0.003722437 -0.009907061 0.008237175 3 6 0.037012279 -0.010730381 -0.036039117 4 6 -0.001668708 0.000163840 0.000202110 5 6 -0.001681132 -0.000170823 0.000213362 6 6 0.037029267 0.010675949 -0.036093413 7 1 0.000146834 -0.000309109 0.000087445 8 1 -0.003055792 0.000767687 0.001067163 9 1 -0.003050383 -0.000772868 0.001063478 10 1 0.000535492 0.000332620 0.000873201 11 1 -0.000987952 -0.000180695 -0.000156092 12 1 0.000536666 -0.000327622 0.000880084 13 1 -0.000995753 0.000176383 -0.000155180 14 1 0.000133818 0.000308045 0.000094084 15 6 -0.036710321 -0.020550738 0.031586540 16 6 -0.036716569 0.020611983 0.031528848 17 6 -0.003114509 -0.000002055 -0.001263662 18 1 0.003344522 0.002415002 -0.002667539 19 1 0.003352298 -0.002415396 -0.002676210 20 1 -0.000263795 -0.000000363 -0.000188524 21 1 -0.000046900 0.000000610 -0.000055013 22 8 -0.000623647 0.001816489 -0.002358602 23 8 -0.000618041 -0.001821033 -0.002370531 ------------------------------------------------------------------- Cartesian Forces: Max 0.037029267 RMS 0.012952808 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 = 0.000015468 at pt 45 Maximum DWI gradient std dev = 0.004617076 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.03138 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630533 -0.678236 1.465476 2 6 0 -0.631831 0.682226 1.463965 3 6 0 -0.967465 1.338807 0.221403 4 6 0 -2.123340 0.769928 -0.578596 5 6 0 -2.121423 -0.773547 -0.577280 6 6 0 -0.963968 -1.338229 0.223796 7 1 0 -0.873781 2.425655 0.184650 8 1 0 -0.236452 1.267420 2.287421 9 1 0 -0.234434 -1.260924 2.290317 10 1 0 -3.085416 1.139579 -0.172205 11 1 0 -2.076262 1.151327 -1.616845 12 1 0 -3.082571 -1.144933 -0.170361 13 1 0 -2.073286 -1.156569 -1.614880 14 1 0 -0.869450 -2.425257 0.190605 15 6 0 0.520956 -0.738569 -0.902992 16 6 0 0.520861 0.736117 -0.905499 17 6 0 2.361621 0.001258 0.321613 18 1 0 0.331386 -1.373973 -1.758097 19 1 0 0.329326 1.369556 -1.761362 20 1 0 3.406956 0.001318 -0.012796 21 1 0 2.199766 0.002815 1.407739 22 8 0 1.711587 -1.161823 -0.249425 23 8 0 1.710419 1.162257 -0.252672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360464 0.000000 3 C 2.393680 1.444891 0.000000 4 C 2.916142 2.530681 1.516466 0.000000 5 C 2.530749 2.916306 2.536050 1.543477 0.000000 6 C 1.445178 2.393862 2.677039 2.536199 1.516671 7 H 3.366574 2.175943 1.091498 2.210288 3.517392 8 H 2.148597 1.084830 2.192695 3.467261 3.990636 9 H 1.084796 2.148630 3.402402 3.990362 3.467185 10 H 3.465963 2.984343 2.163408 1.107874 2.180234 11 H 3.864989 3.434796 2.154932 1.107088 2.188122 12 H 2.984335 3.466361 3.285744 2.180246 1.107842 13 H 3.434958 3.865003 3.289631 2.188101 1.107086 14 H 2.175882 3.366654 3.765466 3.517545 2.210256 15 C 2.634238 2.991666 2.791980 3.061552 2.662608 16 C 2.991259 2.635520 1.961697 2.664547 3.060798 17 C 3.274617 3.275582 3.589135 4.638546 4.637458 18 H 3.435224 3.941754 3.600640 3.466009 2.787672 19 H 3.940465 3.434964 2.369381 2.788200 3.464262 20 H 4.352976 4.353878 4.580314 5.612047 5.610885 21 H 2.911659 2.912508 3.636429 4.819050 4.818269 22 O 2.942834 3.439162 3.694881 4.306586 3.866551 23 O 3.437951 2.943367 2.725248 3.867539 4.305314 6 7 8 9 10 6 C 0.000000 7 H 3.765167 0.000000 8 H 3.402534 2.483816 0.000000 9 H 2.192876 4.293420 2.528346 0.000000 10 H 3.285862 2.583150 3.765992 4.467049 0.000000 11 H 3.289840 2.513017 4.317600 4.947443 1.762247 12 H 2.163608 4.213536 4.467721 3.765670 2.284515 13 H 2.155068 4.184430 4.947488 4.317735 2.894481 14 H 1.091635 4.850918 4.293389 2.483487 4.213098 15 C 1.958121 3.624993 3.844008 3.322753 4.131272 16 C 2.789791 2.447037 3.324236 3.843421 3.702126 17 C 3.586549 4.045279 3.495361 3.494051 5.586576 18 H 2.367935 4.434396 4.864732 4.089326 4.528524 19 H 3.597993 2.519876 4.089399 4.863471 3.773429 20 H 4.577699 4.923525 4.490928 4.489688 6.593325 21 H 3.634464 4.100340 2.882399 2.881199 5.632193 22 O 2.722802 4.443259 4.016425 3.201110 5.321057 23 O 3.692126 2.909555 3.202099 4.015103 4.796563 11 12 13 14 15 11 H 0.000000 12 H 2.894440 0.000000 13 H 2.307899 1.762222 0.000000 14 H 4.185120 2.582136 2.513676 0.000000 15 C 3.290416 3.699633 2.722425 2.444197 0.000000 16 C 2.724603 4.130799 3.288629 3.623355 1.474689 17 C 4.977457 5.585249 4.975838 4.042890 2.331319 18 H 3.491971 3.772063 2.418723 2.518858 1.082072 19 H 2.419785 4.527138 3.489313 4.432589 2.284232 20 H 5.827621 6.591864 5.825841 4.921106 3.109481 21 H 5.362052 5.631235 5.360911 4.098419 2.950852 22 O 4.644168 4.794839 4.023650 2.907171 1.422637 23 O 4.024927 5.320024 4.642089 4.441000 2.334712 16 17 18 19 20 16 C 0.000000 17 C 2.331141 0.000000 18 H 2.283704 3.215324 0.000000 19 H 1.081865 3.215781 2.743532 0.000000 20 H 3.109082 1.097522 3.794289 3.794913 0.000000 21 H 2.950851 1.098120 3.925418 3.925523 1.864196 22 O 2.334617 1.449616 2.055737 3.256452 2.069581 23 O 1.422261 1.449754 3.255841 2.055854 2.069676 21 22 23 21 H 0.000000 22 O 2.083481 0.000000 23 O 2.083442 2.324083 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9704889 1.0957983 1.0059648 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8677601103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000033 0.000000 -0.000069 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337088118659E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.80D-03 Max=2.41D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.55D-04 Max=4.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.19D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.04D-05 Max=3.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.72D-06 Max=5.36D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.83D-07 Max=9.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.32D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.41D-09 Max=3.49D-08 NDo= 72 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 0.003718617 0.008418326 0.007589253 2 6 0.003714269 -0.008410692 0.007639696 3 6 0.041693788 -0.012370742 -0.038664708 4 6 -0.001219048 0.000084318 0.000053589 5 6 -0.001230832 -0.000092198 0.000064676 6 6 0.041679140 0.012302761 -0.038700343 7 1 0.000310545 -0.000423138 -0.000046219 8 1 -0.003494142 0.000886935 0.001130064 9 1 -0.003487452 -0.000893216 0.001125717 10 1 0.000756313 0.000429574 0.001146317 11 1 -0.001207114 -0.000199342 -0.000171154 12 1 0.000757687 -0.000423710 0.001153512 13 1 -0.001214887 0.000194545 -0.000170307 14 1 0.000295826 0.000421742 -0.000038902 15 6 -0.040404288 -0.020772476 0.034874320 16 6 -0.040443408 0.020855180 0.034836006 17 6 -0.003839318 -0.000000662 -0.001472377 18 1 0.003304631 0.002753617 -0.002427213 19 1 0.003316881 -0.002755809 -0.002437921 20 1 -0.000324499 -0.000000476 -0.000224482 21 1 -0.000063288 0.000000539 -0.000063328 22 8 -0.001315443 0.002102207 -0.002593001 23 8 -0.001303977 -0.002107284 -0.002603198 ------------------------------------------------------------------- Cartesian Forces: Max 0.041693788 RMS 0.014118161 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011443 at pt 45 Maximum DWI gradient std dev = 0.003378894 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28921 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629379 -0.675786 1.467732 2 6 0 -0.630679 0.679778 1.466238 3 6 0 -0.953707 1.334682 0.208920 4 6 0 -2.123625 0.769940 -0.578602 5 6 0 -2.121712 -0.773561 -0.577282 6 6 0 -0.950221 -1.334128 0.211306 7 1 0 -0.872245 2.423927 0.184165 8 1 0 -0.250247 1.270987 2.291795 9 1 0 -0.248201 -1.264515 2.294673 10 1 0 -3.082154 1.141361 -0.167365 11 1 0 -2.081181 1.150577 -1.617502 12 1 0 -3.079304 -1.146691 -0.165494 13 1 0 -2.078234 -1.155838 -1.615534 14 1 0 -0.867973 -2.423536 0.190149 15 6 0 0.507778 -0.745044 -0.891555 16 6 0 0.507665 0.742622 -0.894070 17 6 0 2.360299 0.001258 0.321120 18 1 0 0.343376 -1.363400 -1.766955 19 1 0 0.341367 1.358972 -1.770264 20 1 0 3.405620 0.001316 -0.013702 21 1 0 2.199492 0.002817 1.407487 22 8 0 1.711180 -1.161295 -0.250058 23 8 0 1.710015 1.161728 -0.253307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355565 0.000000 3 C 2.394114 1.453993 0.000000 4 C 2.917255 2.533453 1.519155 0.000000 5 C 2.533516 2.917421 2.535161 1.543503 0.000000 6 C 1.454291 2.394322 2.668814 2.535337 1.519374 7 H 3.363740 2.178100 1.092567 2.209850 3.516376 8 H 2.147730 1.084344 2.199382 3.464069 3.989256 9 H 1.084311 2.147760 3.406455 3.988977 3.463987 10 H 3.462899 2.981853 2.170081 1.107180 2.181149 11 H 3.868074 3.440212 2.154277 1.107248 2.187694 12 H 2.981831 3.463279 3.288702 2.181159 1.107149 13 H 3.440372 3.868102 3.285709 2.187672 1.107245 14 H 2.178022 3.363818 3.759243 3.516523 2.209803 15 C 2.619954 2.980837 2.769882 3.052441 2.648357 16 C 2.980413 2.621227 1.924248 2.650274 3.051686 17 C 3.272809 3.273779 3.573967 4.637450 4.636366 18 H 3.447067 3.946758 3.586942 3.471227 2.799980 19 H 3.945530 3.446900 2.365370 2.800572 3.469533 20 H 4.351360 4.352269 4.564117 5.610922 5.609764 21 H 2.909750 2.910601 3.626720 4.818959 4.818182 22 O 2.943593 3.437954 3.679971 4.306198 3.866325 23 O 3.436743 2.944140 2.709056 3.867313 4.304932 6 7 8 9 10 6 C 0.000000 7 H 3.758962 0.000000 8 H 3.406614 2.481584 0.000000 9 H 2.199568 4.295147 2.535505 0.000000 10 H 3.288857 2.579195 3.752861 4.458830 0.000000 11 H 3.285935 2.515740 4.318497 4.949505 1.762081 12 H 2.170278 4.212207 4.459484 3.752526 2.288054 13 H 2.154424 4.184261 4.949569 4.318628 2.895198 14 H 1.092714 4.847469 4.295114 2.481223 4.211759 15 C 1.920698 3.619947 3.843527 3.315630 4.119537 16 C 2.767703 2.427659 3.317128 3.842918 3.684277 17 C 3.571394 4.041957 3.508663 3.507331 5.582002 18 H 2.363846 4.430401 4.875022 4.105675 4.535061 19 H 3.584356 2.535109 4.105858 4.873807 3.786442 20 H 4.561512 4.920196 4.504747 4.503481 6.588971 21 H 3.624771 4.098032 2.896805 2.895589 5.627809 22 O 2.706619 4.440321 4.027929 3.213330 5.318376 23 O 3.677230 2.907335 3.214360 4.026596 4.792983 11 12 13 14 15 11 H 0.000000 12 H 2.895171 0.000000 13 H 2.306417 1.762056 0.000000 14 H 4.184945 2.578140 2.516403 0.000000 15 C 3.289846 3.681799 2.716680 2.424893 0.000000 16 C 2.718805 4.119062 3.288089 3.618352 1.487669 17 C 4.980555 5.580669 4.978963 4.039619 2.336532 18 H 3.495839 3.785021 2.435201 2.534070 1.084305 19 H 2.436289 4.533721 3.493233 4.428667 2.286199 20 H 5.830777 6.587504 5.829024 4.917831 3.118521 21 H 5.365825 5.626840 5.364707 4.096150 2.950727 22 O 4.647220 4.791253 4.027929 2.905007 1.425819 23 O 4.029184 5.317339 4.645170 4.438107 2.342758 16 17 18 19 20 16 C 0.000000 17 C 2.336356 0.000000 18 H 2.285662 3.207854 0.000000 19 H 1.084093 3.208326 2.722375 0.000000 20 H 3.118129 1.097635 3.783343 3.783964 0.000000 21 H 2.950722 1.098205 3.922856 3.922995 1.864008 22 O 2.342670 1.448837 2.052489 3.246407 2.068491 23 O 1.425438 1.448974 3.245783 2.052623 2.068585 21 22 23 21 H 0.000000 22 O 2.083521 0.000000 23 O 2.083483 2.323026 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745818 1.0991879 1.0085714 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0761910127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000063 0.000000 -0.000024 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429376935513E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.21D-02 Max=9.79D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.78D-03 Max=2.08D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.18D-04 Max=3.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.76D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.91D-07 Max=6.85D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.07D-08 Max=8.23D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.43D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-09 Max=2.57D-08 NDo= 72 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 0.003533831 0.006715038 0.006521324 2 6 0.003523086 -0.006713341 0.006572243 3 6 0.044710785 -0.013520760 -0.039613380 4 6 -0.000534448 -0.000003402 -0.000102714 5 6 -0.000546801 -0.000005020 -0.000091603 6 6 0.044652578 0.013437311 -0.039620524 7 1 0.000503021 -0.000530638 -0.000210378 8 1 -0.003810359 0.000965543 0.001120943 9 1 -0.003802493 -0.000972763 0.001116226 10 1 0.000982778 0.000509557 0.001413239 11 1 -0.001395959 -0.000196986 -0.000169680 12 1 0.000983927 -0.000502649 0.001420311 13 1 -0.001403360 0.000191630 -0.000168768 14 1 0.000487226 0.000528614 -0.000202723 15 6 -0.042321224 -0.019928680 0.036731655 16 6 -0.042399798 0.020034214 0.036721640 17 6 -0.004489545 0.000000930 -0.001631511 18 1 0.003029469 0.002959396 -0.002016429 19 1 0.003044722 -0.002962995 -0.002027296 20 1 -0.000380104 -0.000000485 -0.000254354 21 1 -0.000081718 0.000000388 -0.000070066 22 8 -0.002150745 0.002317640 -0.002715176 23 8 -0.002134867 -0.002322542 -0.002722978 ------------------------------------------------------------------- Cartesian Forces: Max 0.044710785 RMS 0.014709091 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 = 0.000008370 at pt 45 Maximum DWI gradient std dev = 0.002546043 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54704 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628328 -0.673918 1.469564 2 6 0 -0.629632 0.677909 1.468085 3 6 0 -0.939561 1.330371 0.196636 4 6 0 -2.123665 0.769925 -0.578653 5 6 0 -2.121756 -0.773549 -0.577330 6 6 0 -0.936100 -1.329845 0.199025 7 1 0 -0.870015 2.421865 0.183070 8 1 0 -0.264697 1.274695 2.295930 9 1 0 -0.262620 -1.268251 2.298791 10 1 0 -3.078149 1.143358 -0.161683 11 1 0 -2.086619 1.149888 -1.618113 12 1 0 -3.075296 -1.148660 -0.159788 13 1 0 -2.083698 -1.155170 -1.616142 14 1 0 -0.865803 -2.421484 0.189082 15 6 0 0.494542 -0.751002 -0.879998 16 6 0 0.494398 0.748616 -0.882512 17 6 0 2.358818 0.001259 0.320596 18 1 0 0.353788 -1.352498 -1.773888 19 1 0 0.351838 1.348056 -1.777237 20 1 0 3.404121 0.001314 -0.014688 21 1 0 2.199153 0.002818 1.407220 22 8 0 1.710578 -1.160737 -0.250694 23 8 0 1.709417 1.161169 -0.253945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351828 0.000000 3 C 2.394657 1.462308 0.000000 4 C 2.918203 2.535693 1.522260 0.000000 5 C 2.535751 2.918371 2.534381 1.543476 0.000000 6 C 1.462612 2.394893 2.660220 2.534587 1.522489 7 H 3.361153 2.179548 1.093791 2.209245 3.515072 8 H 2.147603 1.083817 2.205805 3.460316 3.987430 9 H 1.083786 2.147629 3.410299 3.987147 3.460230 10 H 3.459058 2.977923 2.176448 1.106506 2.182197 11 H 3.871257 3.445315 2.154445 1.107348 2.187253 12 H 2.977889 3.459422 3.291504 2.182205 1.106476 13 H 3.445473 3.871297 3.282244 2.187229 1.107344 14 H 2.179453 3.361229 3.752587 3.515214 2.209184 15 C 2.605230 2.969688 2.747345 3.042866 2.633843 16 C 2.969238 2.606482 1.886594 2.635723 3.042102 17 C 3.270937 3.271914 3.558259 4.635963 4.634883 18 H 3.456154 3.949691 3.571205 3.474340 2.809849 19 H 3.948521 3.456080 2.358855 2.810507 3.472700 20 H 4.349665 4.350582 4.547376 5.609389 5.608235 21 H 2.908007 2.908862 3.616550 4.818600 4.817825 22 O 2.943936 3.436772 3.664554 4.305396 3.865668 23 O 3.435560 2.944499 2.692347 3.866655 4.304137 6 7 8 9 10 6 C 0.000000 7 H 3.752326 0.000000 8 H 3.410487 2.479232 0.000000 9 H 2.205989 4.296762 2.542948 0.000000 10 H 3.291689 2.574740 3.737998 4.449382 0.000000 11 H 3.282494 2.518394 4.319110 4.951415 1.761919 12 H 2.176633 4.210637 4.450019 3.737654 2.292021 13 H 2.154605 4.183941 4.951496 4.319237 2.896137 14 H 1.093945 4.843354 4.296728 2.478840 4.210179 15 C 1.883106 3.613753 3.842709 3.308405 4.107152 16 C 2.745187 2.407665 3.309906 3.842072 3.665857 17 C 3.555714 4.037773 3.522274 3.520916 5.576522 18 H 2.357268 4.424160 4.883450 4.119924 4.539459 19 H 3.568690 2.547311 4.120217 4.882276 3.796936 20 H 4.544797 4.915935 4.518925 4.517630 6.583745 21 H 3.614628 4.095135 2.911706 2.910471 5.622473 22 O 2.689935 4.436513 4.039596 3.225670 5.314949 23 O 3.661843 2.904102 3.226744 4.038251 4.788488 11 12 13 14 15 11 H 0.000000 12 H 2.896121 0.000000 13 H 2.305061 1.761895 0.000000 14 H 4.184620 2.573645 2.519058 0.000000 15 C 3.289466 3.663411 2.711564 2.404991 0.000000 16 C 2.713628 4.106666 3.287734 3.612201 1.499620 17 C 4.983960 5.575184 4.982392 4.035487 2.341548 18 H 3.498827 3.795456 2.450543 2.546249 1.086576 19 H 2.451665 4.538169 3.496273 4.422498 2.287235 20 H 5.834246 6.582275 5.832518 4.913626 3.127362 21 H 5.369940 5.621497 5.368842 4.093293 2.950476 22 O 4.650541 4.786752 4.032494 2.901831 1.429213 23 O 4.033729 5.313911 4.648519 4.434347 2.350375 16 17 18 19 20 16 C 0.000000 17 C 2.341383 0.000000 18 H 2.286701 3.199948 0.000000 19 H 1.086363 3.200427 2.700557 0.000000 20 H 3.126990 1.097759 3.772549 3.773158 0.000000 21 H 2.950470 1.098293 3.919400 3.919566 1.863806 22 O 2.350301 1.448041 2.048846 3.235822 2.067402 23 O 1.428834 1.448175 3.235194 2.048991 2.067494 21 22 23 21 H 0.000000 22 O 2.083565 0.000000 23 O 2.083528 2.321909 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9790985 1.1028319 1.0113384 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3168319756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000096 -0.000001 0.000019 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523915228346E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.54D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.76D-03 Max=1.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.01D-04 Max=3.06D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=6.50D-05 Max=1.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.52D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.96D-06 Max=3.50D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.57D-07 Max=4.63D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 46 RMS=6.47D-08 Max=5.07D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.93D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=1.34D-08 NDo= 72 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 0.003248849 0.005166985 0.005261153 2 6 0.003233330 -0.005171600 0.005309704 3 6 0.046324483 -0.014191435 -0.039379065 4 6 0.000297135 -0.000086023 -0.000234330 5 6 0.000282399 0.000077230 -0.000222879 6 6 0.046213555 0.014090249 -0.039349912 7 1 0.000703811 -0.000619140 -0.000381010 8 1 -0.004029682 0.001009449 0.001059758 9 1 -0.004020754 -0.001017405 0.001055003 10 1 0.001201731 0.000567747 0.001660857 11 1 -0.001549437 -0.000175915 -0.000152365 12 1 0.001202144 -0.000559660 0.001667325 13 1 -0.001556102 0.000169980 -0.000151289 14 1 0.000687230 0.000616159 -0.000373126 15 6 -0.042821747 -0.018486588 0.037455463 16 6 -0.042943679 0.018615661 0.037479910 17 6 -0.005061831 0.000002631 -0.001745523 18 1 0.002611703 0.003048494 -0.001543635 19 1 0.002628236 -0.003052806 -0.001552940 20 1 -0.000430641 -0.000000381 -0.000279284 21 1 -0.000102099 0.000000183 -0.000075514 22 8 -0.003068479 0.002471093 -0.002751707 23 8 -0.003050155 -0.002474906 -0.002756595 ------------------------------------------------------------------- Cartesian Forces: Max 0.046324483 RMS 0.014866576 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 = 0.000006542 at pt 45 Maximum DWI gradient std dev = 0.002019196 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80488 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627373 -0.672494 1.470996 2 6 0 -0.628683 0.676483 1.469531 3 6 0 -0.925081 1.325915 0.184551 4 6 0 -2.123432 0.769886 -0.578740 5 6 0 -2.121528 -0.773513 -0.577413 6 6 0 -0.921664 -1.325424 0.186956 7 1 0 -0.867049 2.419510 0.181358 8 1 0 -0.279830 1.278519 2.299778 9 1 0 -0.277719 -1.272105 2.302622 10 1 0 -3.073360 1.145532 -0.155124 11 1 0 -2.092566 1.149306 -1.618639 12 1 0 -3.070508 -1.150802 -0.153206 13 1 0 -2.089668 -1.154611 -1.616663 14 1 0 -0.862899 -2.419143 0.187401 15 6 0 0.481314 -0.756466 -0.868353 16 6 0 0.481126 0.754124 -0.870852 17 6 0 2.357169 0.001260 0.320042 18 1 0 0.362530 -1.341399 -1.779031 19 1 0 0.360640 1.336941 -1.782412 20 1 0 3.402443 0.001313 -0.015760 21 1 0 2.198734 0.002818 1.406934 22 8 0 1.709756 -1.160150 -0.251332 23 8 0 1.708599 1.160581 -0.254583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348979 0.000000 3 C 2.395247 1.469962 0.000000 4 C 2.918916 2.537403 1.525722 0.000000 5 C 2.537456 2.919085 2.533708 1.543401 0.000000 6 C 1.470267 2.395511 2.651342 2.533942 1.525956 7 H 3.358735 2.180447 1.095138 2.208508 3.513523 8 H 2.148050 1.083261 2.211963 3.455928 3.985087 9 H 1.083233 2.148072 3.413944 3.984800 3.455840 10 H 3.454322 2.972534 2.182435 1.105858 2.183356 11 H 3.874480 3.450118 2.155390 1.107385 2.186830 12 H 2.972494 3.454672 3.294096 2.183363 1.105830 13 H 3.450273 3.874530 3.279275 2.186805 1.107381 14 H 2.180337 3.358812 3.745575 3.513662 2.208435 15 C 2.590133 2.958232 2.724494 3.032875 2.619108 16 C 2.957746 2.591350 1.848848 2.620935 3.032093 17 C 3.268965 3.269949 3.542067 4.634046 4.632972 18 H 3.462661 3.950634 3.553613 3.475376 2.817255 19 H 3.949515 3.462672 2.349924 2.817977 3.473788 20 H 4.347859 4.348784 4.530139 5.607401 5.606253 21 H 2.906378 2.907238 3.605971 4.817927 4.817156 22 O 2.943874 3.435533 3.648681 4.304133 3.864525 23 O 3.434320 2.944454 2.675153 3.865512 4.302884 6 7 8 9 10 6 C 0.000000 7 H 3.745336 0.000000 8 H 3.414160 2.476770 0.000000 9 H 2.212137 4.298266 2.550627 0.000000 10 H 3.294304 2.569834 3.721295 4.438591 0.000000 11 H 3.279554 2.520972 4.319340 4.953099 1.761774 12 H 2.182598 4.208835 4.439213 3.720951 2.296336 13 H 2.155563 4.183541 4.953196 4.319463 2.897310 14 H 1.095296 4.838658 4.298233 2.476346 4.208369 15 C 1.845463 3.606494 3.841557 3.301075 4.094142 16 C 2.722369 2.387097 3.302566 3.840884 3.646894 17 C 3.539569 4.032710 3.536172 3.534787 5.570080 18 H 2.348300 4.415816 4.890121 4.132144 4.541723 19 H 3.551183 2.556475 4.132540 4.888980 3.804873 20 H 4.527607 4.910712 4.533444 4.532117 6.577590 21 H 3.604089 4.091633 2.927092 2.925834 5.616120 22 O 2.672785 4.431828 4.051385 3.238096 5.310708 23 O 3.646020 2.899812 3.239216 4.050027 4.783017 11 12 13 14 15 11 H 0.000000 12 H 2.897302 0.000000 13 H 2.303920 1.761752 0.000000 14 H 4.184219 2.568704 2.521636 0.000000 15 C 3.289340 3.644499 2.707108 2.384537 0.000000 16 C 2.709104 4.093636 3.287625 3.604985 1.510592 17 C 4.987649 5.568743 4.986103 4.030481 2.346330 18 H 3.500977 3.803339 2.464656 2.555398 1.088849 19 H 2.465816 4.540480 3.498473 4.414224 2.287449 20 H 5.837999 6.576120 5.836294 4.908464 3.135943 21 H 5.374364 5.615140 5.373284 4.089835 2.950081 22 O 4.654113 4.781280 4.037298 2.897602 1.432740 23 O 4.038519 5.309674 4.652119 4.429715 2.357544 16 17 18 19 20 16 C 0.000000 17 C 2.346183 0.000000 18 H 2.286935 3.191775 0.000000 19 H 1.088639 3.192254 2.678344 0.000000 20 H 3.135602 1.097889 3.762057 3.762649 0.000000 21 H 2.950077 1.098380 3.915219 3.915406 1.863592 22 O 2.357494 1.447233 2.044929 3.224869 2.066320 23 O 1.432371 1.447364 3.224244 2.045081 2.066409 21 22 23 21 H 0.000000 22 O 2.083612 0.000000 23 O 2.083576 2.320733 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840255 1.1067349 1.0142734 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5900444800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000129 -0.000001 0.000059 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618273603768E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.77D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.75D-03 Max=1.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.94D-04 Max=2.61D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.92D-05 Max=8.85D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.32D-05 Max=1.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.68D-06 Max=2.55D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.79D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.07D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=5.62D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002905467 0.003886844 0.003962687 2 6 0.002887342 -0.003897796 0.004006110 3 6 0.046684416 -0.014389544 -0.038222521 4 6 0.001208756 -0.000156610 -0.000323490 5 6 0.001189446 0.000147481 -0.000311280 6 6 0.046514067 0.014268487 -0.038151127 7 1 0.000897280 -0.000680596 -0.000540728 8 1 -0.004167873 0.001023730 0.000961756 9 1 -0.004158015 -0.001032182 0.000957355 10 1 0.001403705 0.000602025 0.001879513 11 1 -0.001664204 -0.000139529 -0.000120624 12 1 0.001402820 -0.000592646 0.001884867 13 1 -0.001669790 0.000133038 -0.000119305 14 1 0.000880016 0.000676338 -0.000532575 15 6 -0.042119363 -0.016704293 0.037204367 16 6 -0.042286473 0.016856818 0.037267525 17 6 -0.005554892 0.000004458 -0.001818815 18 1 0.002122139 0.003040059 -0.001077727 19 1 0.002138275 -0.003044209 -0.001084089 20 1 -0.000476035 -0.000000153 -0.000299999 21 1 -0.000124211 -0.000000071 -0.000079871 22 8 -0.004015749 0.002565917 -0.002720263 23 8 -0.003997123 -0.002567568 -0.002721767 ------------------------------------------------------------------- Cartesian Forces: Max 0.046684416 RMS 0.014662402 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= -0.0010722626 Current lowest Hessian eigenvalue = 0.0005780660 Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005587 at pt 67 Maximum DWI gradient std dev = 0.001687049 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06272 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626512 -0.671406 1.472053 2 6 0 -0.627827 0.675390 1.470601 3 6 0 -0.910316 1.321360 0.172666 4 6 0 -2.122897 0.769826 -0.578849 5 6 0 -2.121001 -0.773456 -0.577518 6 6 0 -0.906963 -1.320911 0.175100 7 1 0 -0.863310 2.416915 0.179041 8 1 0 -0.295720 1.282446 2.303304 9 1 0 -0.293570 -1.276064 2.306133 10 1 0 -3.067739 1.147845 -0.147639 11 1 0 -2.099018 1.148873 -1.619038 12 1 0 -3.064894 -1.153076 -0.145704 13 1 0 -2.096138 -1.154203 -1.617057 14 1 0 -0.859227 -2.416567 0.185115 15 6 0 0.468157 -0.761464 -0.856647 16 6 0 0.467908 0.759174 -0.859120 17 6 0 2.355336 0.001262 0.319457 18 1 0 0.369586 -1.330188 -1.782575 19 1 0 0.367754 1.325717 -1.785976 20 1 0 3.400562 0.001313 -0.016930 21 1 0 2.198218 0.002817 1.406628 22 8 0 1.708688 -1.159532 -0.251970 23 8 0 1.707536 1.159963 -0.255222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346797 0.000000 3 C 2.395844 1.477062 0.000000 4 C 2.919335 2.538582 1.529482 0.000000 5 C 2.538632 2.919505 2.533138 1.543284 0.000000 6 C 1.477361 2.396134 2.642274 2.533400 1.529715 7 H 3.356438 2.180938 1.096581 2.207681 3.511785 8 H 2.148939 1.082685 2.217851 3.450821 3.982150 9 H 1.082660 2.148957 3.417407 3.981862 3.450733 10 H 3.448574 2.965651 2.187962 1.105245 2.184606 11 H 3.877697 3.454628 2.157074 1.107357 2.186457 12 H 2.965612 3.448917 3.296423 2.184612 1.105219 13 H 3.454778 3.877754 3.276842 2.186431 1.107352 14 H 2.180815 3.356519 3.738297 3.511923 2.207600 15 C 2.574734 2.946492 2.701450 3.022513 2.604187 16 C 2.945960 2.575899 1.811115 2.605943 3.021705 17 C 3.266860 3.267850 3.525435 4.631654 4.630587 18 H 3.466816 3.949726 3.534378 3.474406 2.822258 19 H 3.948647 3.466901 2.338752 2.823033 3.472866 20 H 4.345911 4.346843 4.512443 5.604906 5.603765 21 H 2.904817 2.905681 3.595025 4.816893 4.816128 22 O 2.943414 3.434166 3.632400 4.302362 3.862842 23 O 3.432954 2.944010 2.657496 3.863827 4.301125 6 7 8 9 10 6 C 0.000000 7 H 3.738083 0.000000 8 H 3.417651 2.474202 0.000000 9 H 2.218008 4.299677 2.558513 0.000000 10 H 3.296645 2.564521 3.702612 4.426324 0.000000 11 H 3.277157 2.523488 4.319085 4.954486 1.761658 12 H 2.188093 4.206812 4.426933 3.702279 2.300924 13 H 2.157256 4.183146 4.954594 4.319203 2.898728 14 H 1.096741 4.833487 4.299647 2.473748 4.206338 15 C 1.807882 3.598270 3.840100 3.293663 4.080528 16 C 2.699377 2.366014 3.295128 3.839383 3.627406 17 C 3.523007 4.026758 3.550377 3.548963 5.562605 18 H 2.337126 4.405536 4.895192 4.142492 4.541902 19 H 3.532048 2.562718 4.142980 4.894075 3.810302 20 H 4.509981 4.904502 4.548328 4.546968 6.570429 21 H 3.593198 4.087517 2.942993 2.941709 5.608667 22 O 2.655196 4.426276 4.063291 3.250616 5.305575 23 O 3.629810 2.894436 3.251783 4.061919 4.776502 11 12 13 14 15 11 H 0.000000 12 H 2.898724 0.000000 13 H 2.303078 1.761638 0.000000 14 H 4.183827 2.563361 2.524151 0.000000 15 C 3.289531 3.625086 2.703345 2.363595 0.000000 16 C 2.705263 4.079994 3.287827 3.596810 1.520640 17 C 4.991597 5.561274 4.990071 4.024594 2.350833 18 H 3.502355 3.808723 2.477532 2.561641 1.091104 19 H 2.478731 4.540703 3.499900 4.404017 2.286932 20 H 5.842005 6.568967 5.840320 4.902322 3.144194 21 H 5.379065 5.607689 5.377998 4.085766 2.949517 22 O 4.657921 4.774769 4.042300 2.892294 1.436318 23 O 4.043510 5.304549 4.655953 4.424221 2.364246 16 17 18 19 20 16 C 0.000000 17 C 2.350715 0.000000 18 H 2.286453 3.183473 0.000000 19 H 1.090901 3.183946 2.655908 0.000000 20 H 3.143898 1.098023 3.751961 3.752532 0.000000 21 H 2.949519 1.098466 3.910475 3.910675 1.863370 22 O 2.364233 1.446418 2.040850 3.213680 2.065247 23 O 1.435968 1.446544 3.213063 2.041004 2.065331 21 22 23 21 H 0.000000 22 O 2.083661 0.000000 23 O 2.083627 2.319498 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9893358 1.1109029 1.0173842 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8958634905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000163 -0.000001 0.000096 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710353394657E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.36D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.48D-05 Max=7.73D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.15D-05 Max=1.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=2.05D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.49D-07 Max=3.30D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 33 RMS=4.65D-08 Max=4.03D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.09D-09 Max=5.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002520903 0.002874424 0.002711359 2 6 0.002502606 -0.002891604 0.002746880 3 6 0.045855226 -0.014112095 -0.036260085 4 6 0.002147734 -0.000211368 -0.000359849 5 6 0.002121428 0.000201813 -0.000346368 6 6 0.045621767 0.013969743 -0.036142787 7 1 0.001071138 -0.000709520 -0.000677152 8 1 -0.004233070 0.001012043 0.000838668 9 1 -0.004222455 -0.001020701 0.000835068 10 1 0.001580760 0.000611429 0.002061247 11 1 -0.001737591 -0.000091418 -0.000076178 12 1 0.001577955 -0.000600671 0.002064975 13 1 -0.001741804 0.000084433 -0.000074580 14 1 0.001053191 0.000703726 -0.000668615 15 6 -0.040323197 -0.014711421 0.036041411 16 6 -0.040534897 0.014886181 0.036145526 17 6 -0.005966093 0.000006485 -0.001854545 18 1 0.001613464 0.002951988 -0.000660737 19 1 0.001627759 -0.002955039 -0.000663200 20 1 -0.000515884 0.000000195 -0.000316717 21 1 -0.000147775 -0.000000356 -0.000083252 22 8 -0.004943983 0.002601538 -0.002631730 23 8 -0.004927183 -0.002599803 -0.002629341 ------------------------------------------------------------------- Cartesian Forces: Max 0.045855226 RMS 0.014125915 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 = 0.000005274 at pt 29 Maximum DWI gradient std dev = 0.001488148 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32057 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625744 -0.670566 1.472757 2 6 0 -0.627065 0.674544 1.471315 3 6 0 -0.895306 1.316757 0.160988 4 6 0 -2.122024 0.769748 -0.578965 5 6 0 -2.120137 -0.773381 -0.577629 6 6 0 -0.892041 -1.316358 0.163469 7 1 0 -0.858755 2.414141 0.176131 8 1 0 -0.312495 1.286475 2.306488 9 1 0 -0.310301 -1.280127 2.309304 10 1 0 -3.061214 1.150258 -0.139151 11 1 0 -2.105987 1.148628 -1.619263 12 1 0 -3.058384 -1.155445 -0.137205 13 1 0 -2.103121 -1.153987 -1.617275 14 1 0 -0.854745 -2.413820 0.182241 15 6 0 0.455134 -0.766015 -0.844914 16 6 0 0.454807 0.763786 -0.847346 17 6 0 2.353291 0.001264 0.318838 18 1 0 0.374994 -1.318896 -1.784739 19 1 0 0.373212 1.314417 -1.788143 20 1 0 3.398445 0.001315 -0.018214 21 1 0 2.197581 0.002815 1.406295 22 8 0 1.707344 -1.158884 -0.252611 23 8 0 1.706195 1.159316 -0.255861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345111 0.000000 3 C 2.396425 1.483694 0.000000 4 C 2.919404 2.539215 1.533487 0.000000 5 C 2.539264 2.919576 2.532675 1.543131 0.000000 6 C 1.483980 2.396741 2.633118 2.532963 1.533711 7 H 3.354244 2.181142 1.098098 2.206818 3.509920 8 H 2.150173 1.082094 2.223456 3.444886 3.978531 9 H 1.082072 2.150187 3.420716 3.978244 3.444805 10 H 3.441680 2.957192 2.192934 1.104673 2.185927 11 H 3.880873 3.458850 2.159470 1.107262 2.186166 12 H 2.957165 3.442021 3.298425 2.185930 1.104651 13 H 3.458994 3.880935 3.274998 2.186139 1.107256 14 H 2.181011 3.354332 3.730858 3.510062 2.206730 15 C 2.559103 2.934499 2.678332 3.011816 2.589115 16 C 2.933911 2.560195 1.773505 2.590776 3.010975 17 C 3.264588 3.265583 3.508393 4.628721 4.627666 18 H 3.468874 3.947127 3.513712 3.471515 2.824956 19 H 3.946079 3.469014 2.325565 2.825770 3.470019 20 H 4.343790 4.344728 4.494307 5.601830 5.600700 21 H 2.903278 2.904148 3.583739 4.815436 4.814678 22 O 2.942558 3.432615 3.615750 4.300021 3.860551 23 O 3.431404 2.943169 2.639386 3.861531 4.298799 6 7 8 9 10 6 C 0.000000 7 H 3.730670 0.000000 8 H 3.420986 2.471528 0.000000 9 H 2.223588 4.301029 2.566605 0.000000 10 H 3.298649 2.558833 3.681733 4.412394 0.000000 11 H 3.275356 2.525976 4.318234 4.955500 1.761588 12 H 2.193021 4.204580 4.412994 3.681428 2.305706 13 H 2.159659 4.182857 4.955615 4.318349 2.900403 14 H 1.098256 4.827967 4.301005 2.471048 4.204099 15 C 1.770479 3.589183 3.838399 3.286228 4.066313 16 C 2.676331 2.344488 3.287647 3.837631 3.607396 17 C 3.506059 4.019898 3.564959 3.563515 5.553990 18 H 2.323983 4.393485 4.898850 4.151183 4.540066 19 H 3.511500 2.566225 4.151744 4.897747 3.813319 20 H 4.491942 4.897270 4.563655 4.562262 6.562155 21 H 3.581983 4.082768 2.959495 2.958182 5.599996 22 O 2.637181 4.419864 4.075355 3.263281 5.299448 23 O 3.613258 2.887936 3.264493 4.073968 4.768846 11 12 13 14 15 11 H 0.000000 12 H 2.900398 0.000000 13 H 2.302618 1.761572 0.000000 14 H 4.183547 2.557651 2.526634 0.000000 15 C 3.290109 3.605179 2.700320 2.342240 0.000000 16 C 2.702153 4.065743 3.288410 3.587778 1.529803 17 C 4.995783 5.552673 4.994272 4.017808 2.355003 18 H 3.503045 3.811715 2.489235 2.565175 1.093329 19 H 2.490469 4.538906 3.500634 4.392043 2.285735 20 H 5.846235 6.560708 5.844565 4.895169 3.152033 21 H 5.384013 5.599030 5.382955 4.081070 2.948757 22 O 4.661957 4.767126 4.047465 2.885872 1.439861 23 O 4.048668 5.298435 4.660012 4.417879 2.370451 16 17 18 19 20 16 C 0.000000 17 C 2.354923 0.000000 18 H 2.285309 3.175141 0.000000 19 H 1.093139 3.175603 2.633315 0.000000 20 H 3.151797 1.098158 3.742302 3.742849 0.000000 21 H 2.948768 1.098549 3.905309 3.905516 1.863143 22 O 2.370488 1.445596 2.036707 3.202340 2.064177 23 O 1.439538 1.445717 3.201734 2.036857 2.064256 21 22 23 21 H 0.000000 22 O 2.083710 0.000000 23 O 2.083679 2.318203 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9949954 1.1153485 1.0206827 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.2344688437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000198 -0.000001 0.000130 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798160420587E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.22D-02 Max=1.01D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.37D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=5.15D-05 Max=6.79D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=9.99D-06 Max=9.89D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=2.02D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=3.23D-07 Max=3.01D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=4.37D-08 Max=3.82D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.65D-09 Max=5.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002097988 0.002088481 0.001557775 2 6 0.002082091 -0.002111750 0.001582636 3 6 0.043839358 -0.013344545 -0.033523556 4 6 0.003069070 -0.000247462 -0.000335329 5 6 0.003033267 0.000237275 -0.000319991 6 6 0.043543413 0.013180930 -0.033359954 7 1 0.001215023 -0.000701942 -0.000781191 8 1 -0.004227354 0.000976118 0.000699824 9 1 -0.004216230 -0.000984645 0.000697519 10 1 0.001725039 0.000595102 0.002198165 11 1 -0.001766593 -0.000035054 -0.000020686 12 1 0.001719665 -0.000582912 0.002199777 13 1 -0.001769216 0.000027674 -0.000018812 14 1 0.001196360 0.000694459 -0.000772136 15 6 -0.037471384 -0.012564518 0.033965057 16 6 -0.037723529 0.012758565 0.034109533 17 6 -0.006288627 0.000008823 -0.001853754 18 1 0.001124448 0.002798641 -0.000317525 19 1 0.001135818 -0.002799700 -0.000315588 20 1 -0.000549274 0.000000661 -0.000329057 21 1 -0.000172549 -0.000000664 -0.000085632 22 8 -0.005804901 0.002573883 -0.002491965 23 8 -0.005791883 -0.002567419 -0.002485111 ------------------------------------------------------------------- Cartesian Forces: Max 0.043839358 RMS 0.013260860 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 = 0.000005379 at pt 29 Maximum DWI gradient std dev = 0.001402003 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57842 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.625078 -0.669914 1.473121 2 6 0 -0.626404 0.673882 1.471686 3 6 0 -0.880079 1.312164 0.149532 4 6 0 -2.120760 0.769655 -0.579068 5 6 0 -2.118888 -0.773291 -0.577726 6 6 0 -0.876931 -1.311828 0.152080 7 1 0 -0.853316 2.411262 0.172636 8 1 0 -0.330375 1.290619 2.309319 9 1 0 -0.328134 -1.284306 2.312129 10 1 0 -3.053668 1.152734 -0.129530 11 1 0 -2.113515 1.148620 -1.619255 12 1 0 -3.050868 -1.157865 -0.127583 13 1 0 -2.110656 -1.154012 -1.617258 14 1 0 -0.849387 -2.410976 0.178786 15 6 0 0.442319 -0.770123 -0.833195 16 6 0 0.441896 0.767966 -0.835568 17 6 0 2.350991 0.001268 0.318179 18 1 0 0.378820 -1.307495 -1.785753 19 1 0 0.377079 1.303018 -1.789142 20 1 0 3.396039 0.001319 -0.019638 21 1 0 2.196786 0.002812 1.405930 22 8 0 1.705678 -1.158203 -0.253257 23 8 0 1.704533 1.158638 -0.256504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343797 0.000000 3 C 2.396987 1.489915 0.000000 4 C 2.919058 2.539264 1.537681 0.000000 5 C 2.539317 2.919231 2.532326 1.542948 0.000000 6 C 1.490179 2.397325 2.623995 2.532638 1.537887 7 H 3.352163 2.181172 1.099666 2.205980 3.508004 8 H 2.151689 1.081493 2.228748 3.437974 3.974108 9 H 1.081475 2.151699 3.423905 3.973824 3.437906 10 H 3.433451 2.946999 2.197221 1.104152 2.187297 11 H 3.883980 3.462773 2.162573 1.107094 2.185991 12 H 2.947000 3.433800 3.300025 2.187298 1.104134 13 H 3.462909 3.884041 3.273819 2.185963 1.107087 14 H 2.181036 3.352262 3.723382 3.508154 2.205891 15 C 2.543319 2.922292 2.655261 3.000811 2.573918 16 C 2.921639 2.544314 1.736143 2.575461 2.999929 17 C 3.262109 3.263106 3.490946 4.625151 4.624111 18 H 3.469089 3.942999 3.491815 3.466776 2.825464 19 H 3.941972 3.469264 2.310625 2.826297 3.465320 20 H 4.341458 4.342399 4.475725 5.598068 5.596955 21 H 2.901722 2.902595 3.572120 4.813467 4.812720 22 O 2.941297 3.430826 3.598763 4.297024 3.857557 23 O 3.429619 2.941920 2.620812 3.858525 4.295821 6 7 8 9 10 6 C 0.000000 7 H 3.723222 0.000000 8 H 3.424199 2.468750 0.000000 9 H 2.228844 4.302379 2.574927 0.000000 10 H 3.300235 2.552791 3.658322 4.396521 0.000000 11 H 3.274229 2.528485 4.316648 4.956057 1.761586 12 H 2.197252 4.202146 4.397118 3.658068 2.310602 13 H 2.162762 4.182798 4.956171 4.316763 2.902358 14 H 1.099817 4.822244 4.302366 2.468247 4.201660 15 C 1.733388 3.579326 3.836549 3.278879 4.051474 16 C 2.653356 2.322600 3.280226 3.835722 3.586851 17 C 3.488738 4.012086 3.580054 3.578581 5.544064 18 H 2.309140 4.379794 4.901303 4.158480 4.536273 19 H 3.489743 2.567226 4.159091 4.900204 3.814042 20 H 4.473490 4.888948 4.579574 4.578147 6.552598 21 H 3.570456 4.077348 2.976761 2.975414 5.589922 22 O 2.618734 4.412586 4.087669 3.276202 5.292174 23 O 3.596401 2.880246 3.277456 4.086268 4.759898 11 12 13 14 15 11 H 0.000000 12 H 2.902343 0.000000 13 H 2.302635 1.761575 0.000000 14 H 4.183503 2.551601 2.529137 0.000000 15 C 3.291163 3.584771 2.698112 2.320562 0.000000 16 C 2.699850 4.050860 3.289462 3.577988 1.538091 17 C 5.000188 5.542776 4.998688 4.010084 2.358757 18 H 3.503136 3.812437 2.499888 2.566237 1.095522 19 H 2.501151 4.535146 3.500766 4.378437 2.283857 20 H 5.850663 6.551180 5.849006 4.886940 3.159344 21 H 5.389185 5.588981 5.388132 4.075712 2.947756 22 O 4.666222 4.758206 4.052768 2.878274 1.443264 23 O 4.053971 5.291185 4.664297 4.410684 2.376105 16 17 18 19 20 16 C 0.000000 17 C 2.358729 0.000000 18 H 2.283500 3.166836 0.000000 19 H 1.095348 3.167284 2.610516 0.000000 20 H 3.159185 1.098292 3.733064 3.733589 0.000000 21 H 2.947781 1.098628 3.899839 3.900046 1.862915 22 O 2.376207 1.444763 2.032581 3.190882 2.063102 23 O 1.442980 1.444879 3.190287 2.032722 2.063174 21 22 23 21 H 0.000000 22 O 2.083757 0.000000 23 O 2.083731 2.316844 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0009668 1.1200960 1.0241888 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6066295360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000234 -0.000001 0.000164 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879672289744E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.91D-05 Max=6.03D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=8.79D-06 Max=7.93D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.96D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 67 RMS=2.99D-07 Max=2.71D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=4.14D-08 Max=3.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=4.53D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001629960 0.001479462 0.000537252 2 6 0.001619114 -0.001508696 0.000548875 3 6 0.040596043 -0.012063111 -0.029998169 4 6 0.003929821 -0.000261598 -0.000240533 5 6 0.003882148 0.000250481 -0.000222697 6 6 0.040244732 0.011880771 -0.029792715 7 1 0.001319281 -0.000654679 -0.000845414 8 1 -0.004147193 0.000915445 0.000553010 9 1 -0.004135913 -0.000923466 0.000552522 10 1 0.001827000 0.000551654 0.002280862 11 1 -0.001747042 0.000026166 0.000044288 12 1 0.001818414 -0.000538037 0.002279933 13 1 -0.001747969 -0.000033804 0.000046395 14 1 0.001299919 0.000645543 -0.000835759 15 6 -0.033558137 -0.010282592 0.030930523 16 6 -0.033841040 0.010490290 0.031110377 17 6 -0.006508396 0.000011593 -0.001814339 18 1 0.000683566 0.002589486 -0.000062313 19 1 0.000691389 -0.002587812 -0.000055976 20 1 -0.000574531 0.000001236 -0.000335896 21 1 -0.000198374 -0.000000976 -0.000086804 22 8 -0.006545204 0.002474771 -0.002302692 23 8 -0.006537588 -0.002462128 -0.002290731 ------------------------------------------------------------------- Cartesian Forces: Max 0.040596043 RMS 0.012056321 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 = 0.000005699 at pt 19 Maximum DWI gradient std dev = 0.001440285 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83626 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624535 -0.669404 1.473147 2 6 0 -0.625864 0.673359 1.471714 3 6 0 -0.864655 1.307664 0.138335 4 6 0 -2.119023 0.769550 -0.579128 5 6 0 -2.117174 -0.773191 -0.577779 6 6 0 -0.861657 -1.307403 0.140972 7 1 0 -0.846870 2.408368 0.168543 8 1 0 -0.349723 1.294902 2.311799 9 1 0 -0.347428 -1.288624 2.314611 10 1 0 -3.044915 1.155223 -0.118555 11 1 0 -2.121685 1.148913 -1.618928 12 1 0 -3.042164 -1.160286 -0.116619 13 1 0 -2.118827 -1.154341 -1.616920 14 1 0 -0.843035 -2.408129 0.174740 15 6 0 0.429813 -0.773765 -0.821550 16 6 0 0.429273 0.771693 -0.823845 17 6 0 2.348363 0.001273 0.317469 18 1 0 0.381140 -1.295897 -1.785867 19 1 0 0.379427 1.291436 -1.789219 20 1 0 3.393261 0.001326 -0.021242 21 1 0 2.195773 0.002806 1.405521 22 8 0 1.703625 -1.157487 -0.253912 23 8 0 1.702480 1.157927 -0.257155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342764 0.000000 3 C 2.397535 1.495748 0.000000 4 C 2.918204 2.538647 1.541999 0.000000 5 C 2.538708 2.918378 2.532109 1.542742 0.000000 6 C 1.495981 2.397893 2.615070 2.532439 1.542177 7 H 3.350239 2.181136 1.101262 2.205246 3.506135 8 H 2.153453 1.080886 2.233666 3.429852 3.968697 9 H 1.080872 2.153458 3.427012 3.968420 3.429809 10 H 3.423597 2.934784 2.200628 1.103697 2.188691 11 H 3.886986 3.466367 2.166403 1.106845 2.185977 12 H 2.934834 3.423969 3.301109 2.188691 1.103684 13 H 3.466495 3.887040 3.273428 2.185947 1.106839 14 H 2.181002 3.350354 3.716034 3.506295 2.205161 15 C 2.527484 2.909928 2.632370 2.989507 2.558626 16 C 2.909200 2.528354 1.699207 2.560020 2.988579 17 C 3.259374 3.260368 3.473072 4.620787 4.619771 18 H 3.467715 3.937494 3.468874 3.460217 2.823874 19 H 3.936479 3.467897 2.294225 2.824701 3.458798 20 H 4.338867 4.339805 4.456662 5.593450 5.592361 21 H 2.900100 2.900975 3.560146 4.810842 4.810111 22 O 2.939606 3.428745 3.581464 4.293236 3.853709 23 O 3.427548 2.940234 2.601734 3.854659 4.292059 6 7 8 9 10 6 C 0.000000 7 H 3.715903 0.000000 8 H 3.427326 2.465869 0.000000 9 H 2.233716 4.303812 2.583529 0.000000 10 H 3.301287 2.546409 3.631830 4.378255 0.000000 11 H 3.273898 2.531093 4.314137 4.956037 1.761679 12 H 2.200593 4.199514 4.378859 3.631660 2.315511 13 H 2.166585 4.183138 4.956143 4.314258 2.904620 14 H 1.101401 4.816502 4.303814 2.465353 4.199020 15 C 1.696795 3.568777 3.834702 3.271802 4.035955 16 C 2.630592 2.300451 3.273048 3.833807 3.565741 17 C 3.471025 4.003223 3.595899 3.594398 5.532555 18 H 2.292899 4.364551 4.902782 4.164707 4.530537 19 H 3.466972 2.565964 4.165336 4.901679 3.812583 20 H 4.454595 4.879403 4.596340 4.594882 6.541487 21 H 3.558597 4.071182 2.995063 2.993679 5.578143 22 O 2.599823 4.404408 4.100405 3.289578 5.283519 23 O 3.579268 2.871238 3.290870 4.098990 4.749419 11 12 13 14 15 11 H 0.000000 12 H 2.904584 0.000000 13 H 2.303256 1.761672 0.000000 14 H 4.183866 2.545226 2.531734 0.000000 15 C 3.292817 3.563839 2.696853 2.298669 0.000000 16 C 2.698489 4.035293 3.291107 3.567521 1.545460 17 C 5.004802 5.531314 5.003308 4.001326 2.361966 18 H 3.502727 3.811009 2.509664 2.565081 1.097678 19 H 2.510951 4.529439 3.500397 4.363294 2.281223 20 H 5.855271 6.540118 5.853620 4.877509 3.165957 21 H 5.394562 5.577247 5.393507 4.069617 2.946443 22 O 4.670733 4.747775 4.058194 2.869377 1.446393 23 O 4.059403 5.282567 4.668825 4.402606 2.381105 16 17 18 19 20 16 C 0.000000 17 C 2.362002 0.000000 18 H 2.280950 3.158582 0.000000 19 H 1.097527 3.159014 2.587336 0.000000 20 H 3.165891 1.098425 3.724187 3.724692 0.000000 21 H 2.946487 1.098700 3.894160 3.894361 1.862695 22 O 2.381288 1.443915 2.028549 3.179291 2.062003 23 O 1.446157 1.444024 3.178703 2.028674 2.062067 21 22 23 21 H 0.000000 22 O 2.083797 0.000000 23 O 2.083778 2.315416 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0072065 1.1251898 1.0279370 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.0141768507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000273 0.000000 0.000197 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.952770994161E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.43D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.82D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.74D-05 Max=5.41D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.87D-06 Max=6.91D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.72D-06 Max=1.73D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.73D-07 Max=2.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.94D-08 Max=3.45D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.93D-09 Max=3.99D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001102141 0.001002221 -0.000317930 2 6 0.001099024 -0.001037322 -0.000321665 3 6 0.036062473 -0.010242021 -0.025652586 4 6 0.004682277 -0.000248722 -0.000061630 5 6 0.004620829 0.000236351 -0.000040698 6 6 0.035672510 0.010047459 -0.025416762 7 1 0.001373660 -0.000565330 -0.000862652 8 1 -0.003982647 0.000826730 0.000405365 9 1 -0.003971721 -0.000833843 0.000407187 10 1 0.001873592 0.000478614 0.002296292 11 1 -0.001672572 0.000088557 0.000117191 12 1 0.001861253 -0.000463690 0.002292537 13 1 -0.001671866 -0.000096267 0.000119438 14 1 0.001353773 0.000554849 -0.000852448 15 6 -0.028563204 -0.007874229 0.026868361 16 6 -0.028858853 0.008085893 0.027071984 17 6 -0.006599414 0.000014878 -0.001729615 18 1 0.000312313 0.002328015 0.000097308 19 1 0.000316514 -0.002323144 0.000107456 20 1 -0.000588780 0.000001902 -0.000335020 21 1 -0.000225182 -0.000001262 -0.000086325 22 8 -0.007098623 0.002290200 -0.002061770 23 8 -0.007097497 -0.002269839 -0.002044017 ------------------------------------------------------------------- Cartesian Forces: Max 0.036062473 RMS 0.010496629 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 = 0.000006137 at pt 19 Maximum DWI gradient std dev = 0.001655014 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09409 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624168 -0.669007 1.472818 2 6 0 -0.625496 0.672944 1.471379 3 6 0 -0.849047 1.303381 0.127468 4 6 0 -2.116673 0.769440 -0.579090 5 6 0 -2.114856 -0.773088 -0.577730 6 6 0 -0.846236 -1.303213 0.130219 7 1 0 -0.839195 2.405590 0.163811 8 1 0 -0.371142 1.299357 2.313944 9 1 0 -0.368789 -1.293114 2.316772 10 1 0 -3.034650 1.157642 -0.105848 11 1 0 -2.130648 1.149603 -1.618140 12 1 0 -3.031978 -1.162619 -0.103942 13 1 0 -2.127781 -1.155074 -1.616119 14 1 0 -0.835472 -2.405413 0.170067 15 6 0 0.417775 -0.776876 -0.810090 16 6 0 0.417098 0.774902 -0.812287 17 6 0 2.345286 0.001281 0.316693 18 1 0 0.382016 -1.283938 -1.785364 19 1 0 0.380317 1.279514 -1.788655 20 1 0 3.389976 0.001339 -0.023082 21 1 0 2.194435 0.002799 1.405053 22 8 0 1.701074 -1.156733 -0.254583 23 8 0 1.699929 1.157182 -0.257818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341953 0.000000 3 C 2.398093 1.501174 0.000000 4 C 2.916681 2.537192 1.546348 0.000000 5 C 2.537268 2.916856 2.532054 1.542530 0.000000 6 C 1.501367 2.398465 2.606596 2.532394 1.546487 7 H 3.348565 2.181161 1.102853 2.204731 3.504453 8 H 2.155452 1.080280 2.238099 3.420136 3.961987 9 H 1.080271 2.155452 3.430085 3.961722 3.420134 10 H 3.411636 2.920035 2.202847 1.103331 2.190071 11 H 3.889839 3.469556 2.171013 1.106501 2.186194 12 H 2.920167 3.412050 3.301499 2.190069 1.103323 13 H 3.469675 3.889879 3.274027 2.186163 1.106496 14 H 2.181035 3.348699 3.709063 3.504626 2.204656 15 C 2.511763 2.897498 2.609851 2.977899 2.543271 16 C 2.896690 2.512475 1.662995 2.544486 2.976925 17 C 3.256312 3.257296 3.454711 4.615362 4.614380 18 H 3.465011 3.930757 3.445092 3.451798 2.820234 19 H 3.929750 3.465171 2.276715 2.821025 3.450421 20 H 4.335947 4.336874 4.437036 5.587692 5.586639 21 H 2.898351 2.899225 3.547749 4.807309 4.806601 22 O 2.937438 3.426309 3.563879 4.288431 3.848756 23 O 3.425127 2.938062 2.582072 3.849676 4.287291 6 7 8 9 10 6 C 0.000000 7 H 3.708962 0.000000 8 H 3.430413 2.462904 0.000000 9 H 2.238095 4.305454 2.592473 0.000000 10 H 3.301619 2.539707 3.601354 4.356846 0.000000 11 H 3.274566 2.533911 4.310403 4.955254 1.761905 12 H 2.202741 4.196678 4.357471 3.601314 2.320264 13 H 2.171175 4.184129 4.955341 4.310538 2.907229 14 H 1.102973 4.811008 4.305477 2.462386 4.196174 15 C 1.661005 3.557605 3.833109 3.265341 4.019647 16 C 2.608235 2.278198 3.266449 3.832143 3.544025 17 C 3.452866 3.993118 3.612892 3.611368 5.519005 18 H 2.275618 4.347788 4.903569 4.170290 4.522797 19 H 3.443398 2.562690 4.170899 4.902459 3.809028 20 H 4.435183 4.868392 4.614385 4.612899 6.528377 21 H 3.546343 4.064111 3.014852 3.013427 5.564155 22 O 2.580371 4.395244 4.113853 3.303755 5.273095 23 O 3.561891 2.860672 3.305073 4.112427 4.737017 11 12 13 14 15 11 H 0.000000 12 H 2.907157 0.000000 13 H 2.304679 1.761904 0.000000 14 H 4.184890 2.538554 2.534536 0.000000 15 C 3.295259 3.542350 2.696771 2.276723 0.000000 16 C 2.698298 4.018939 3.293534 3.556452 1.551780 17 C 5.009611 5.517841 5.008118 3.991352 2.364416 18 H 3.501938 3.807526 2.518796 2.561971 1.099795 19 H 2.520099 4.521729 3.499649 4.346656 2.277660 20 H 5.860035 6.527084 5.858387 4.866638 3.171589 21 H 5.400111 5.563332 5.399047 4.062636 2.944702 22 O 4.675529 4.735452 4.063732 2.858949 1.449046 23 O 4.064954 5.272201 4.673636 4.393566 2.385268 16 17 18 19 20 16 C 0.000000 17 C 2.364527 0.000000 18 H 2.277484 3.150374 0.000000 19 H 1.099673 3.150788 2.563455 0.000000 20 H 3.171631 1.098555 3.715561 3.716049 0.000000 21 H 2.944769 1.098766 3.888356 3.888547 1.862495 22 O 2.385548 1.443039 2.024694 3.167503 2.060853 23 O 1.448871 1.443141 3.166916 2.024797 2.060906 21 22 23 21 H 0.000000 22 O 2.083821 0.000000 23 O 2.083813 2.313918 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0136547 1.1307092 1.0319862 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.4605703068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000319 0.000000 0.000235 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101525211600 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.83D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.64D-05 Max=5.02D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=7.25D-06 Max=5.67D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.41D-07 Max=2.38D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 27 RMS=3.70D-08 Max=3.17D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.70D-09 Max=4.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491725 0.000619537 -0.000968263 2 6 0.000498877 -0.000660348 -0.000988455 3 6 0.030190439 -0.007871561 -0.020477132 4 6 0.005263168 -0.000200769 0.000222800 5 6 0.005187154 0.000186937 0.000247169 6 6 0.029791834 0.007677033 -0.020231993 7 1 0.001365610 -0.000433138 -0.000824543 8 1 -0.003714717 0.000702845 0.000263940 9 1 -0.003704889 -0.000708681 0.000268434 10 1 0.001845506 0.000372139 0.002224375 11 1 -0.001533083 0.000147230 0.000196141 12 1 0.001829151 -0.000356253 0.002217821 13 1 -0.001531072 -0.000154759 0.000198382 14 1 0.001345695 0.000422030 -0.000814103 15 6 -0.022499849 -0.005369002 0.021711045 16 6 -0.022778870 0.005569268 0.021917574 17 6 -0.006515555 0.000018634 -0.001585802 18 1 0.000028252 0.002010317 0.000158474 19 1 0.000029410 -0.002002269 0.000171094 20 1 -0.000587066 0.000002612 -0.000322349 21 1 -0.000252854 -0.000001462 -0.000083300 22 8 -0.007371651 0.001997307 -0.001762744 23 8 -0.007377217 -0.001967644 -0.001738567 ------------------------------------------------------------------- Cartesian Forces: Max 0.030190439 RMS 0.008576501 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 = 0.000006558 at pt 19 Maximum DWI gradient std dev = 0.002173307 at pt 36 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35188 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624105 -0.668710 1.472088 2 6 0 -0.625425 0.672622 1.470632 3 6 0 -0.833273 1.299547 0.117085 4 6 0 -2.113444 0.769343 -0.578831 5 6 0 -2.111675 -0.772999 -0.577455 6 6 0 -0.830691 -1.299490 0.119978 7 1 0 -0.829876 2.403156 0.158362 8 1 0 -0.395696 1.304000 2.315808 9 1 0 -0.393282 -1.297790 2.318676 10 1 0 -3.022364 1.159821 -0.090750 11 1 0 -2.140654 1.150863 -1.616626 12 1 0 -3.019817 -1.164684 -0.088900 13 1 0 -2.137770 -1.156385 -1.614588 14 1 0 -0.826290 -2.403055 0.164690 15 6 0 0.406502 -0.779310 -0.799061 16 6 0 0.405674 0.777446 -0.801142 17 6 0 2.341538 0.001293 0.315826 18 1 0 0.381481 -1.271374 -1.784632 19 1 0 0.379783 1.267015 -1.787834 20 1 0 3.385940 0.001360 -0.025242 21 1 0 2.192553 0.002788 1.404501 22 8 0 1.697834 -1.155948 -0.255278 23 8 0 1.696686 1.156412 -0.258501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341333 0.000000 3 C 2.398712 1.506096 0.000000 4 C 2.914171 2.534532 1.550564 0.000000 5 C 2.534634 2.914348 2.532221 1.542344 0.000000 6 C 1.506241 2.399088 2.599039 2.532559 1.550653 7 H 3.347324 2.181422 1.104386 2.204618 3.503198 8 H 2.157689 1.079693 2.241847 3.408145 3.953415 9 H 1.079691 2.157682 3.433184 3.953168 3.408205 10 H 3.396709 2.901826 2.203369 1.103101 2.191353 11 H 3.892418 3.472146 2.176489 1.106037 2.186770 12 H 2.902087 3.397197 3.300884 2.191348 1.103098 13 H 3.472258 3.892433 3.275974 2.186736 1.106033 14 H 2.181312 3.347480 3.702915 3.503384 2.204559 15 C 2.496498 2.885219 2.588052 2.965966 2.527918 16 C 2.884335 2.497020 1.628103 2.528921 2.964956 17 C 3.252827 3.253787 3.435751 4.608380 4.607449 18 H 3.461305 3.922974 3.420788 3.441385 2.814513 19 H 3.921979 3.461409 2.258601 2.815234 3.440064 20 H 4.332603 4.333506 4.416707 5.580275 5.579278 21 H 2.896384 2.897249 3.534777 4.802376 4.801706 22 O 2.934722 3.423443 3.546070 4.282204 3.842241 23 O 3.422292 2.935328 2.561688 3.843113 4.281119 6 7 8 9 10 6 C 0.000000 7 H 3.702844 0.000000 8 H 3.433519 2.459925 0.000000 9 H 2.241786 4.307501 2.601793 0.000000 10 H 3.300915 2.532773 3.565346 4.330965 0.000000 11 H 3.276587 2.537116 4.304924 4.953364 1.762325 12 H 2.203197 4.193621 4.331632 3.565505 2.324507 13 H 2.176615 4.186200 4.953416 4.305090 2.910223 14 H 1.104480 4.806217 4.307550 2.459423 4.193098 15 C 1.626612 3.545896 3.832247 3.260178 4.002382 16 C 2.586643 2.256139 3.261109 3.831213 3.521692 17 C 3.434156 3.981407 3.631725 3.630188 5.502630 18 H 2.257807 4.329524 4.904097 4.175894 4.512882 19 H 3.419348 2.557689 4.176436 4.902987 3.803444 20 H 4.415119 4.855454 4.634454 4.632953 6.512501 21 H 3.533544 4.055823 3.036885 3.035418 5.547059 22 O 2.560246 4.384933 4.128523 3.319356 5.260240 23 O 3.544338 2.848097 3.320679 4.127095 4.722032 11 12 13 14 15 11 H 0.000000 12 H 2.910092 0.000000 13 H 2.307251 1.762328 0.000000 14 H 4.187001 2.531686 2.537715 0.000000 15 C 3.298785 3.520300 2.698257 2.255026 0.000000 16 C 2.699674 4.001643 3.297045 3.544878 1.556758 17 C 5.014571 5.501585 5.013074 3.979808 2.365730 18 H 3.500946 3.802068 2.527601 2.557200 1.101863 19 H 2.528913 4.511853 3.498708 4.328554 2.272847 20 H 5.864903 6.511331 5.863255 4.853882 3.175734 21 H 5.405734 5.546354 5.404653 4.054458 2.942336 22 O 4.680666 4.720593 4.069347 2.846552 1.450895 23 O 4.070591 5.259435 4.678788 4.383413 2.388263 16 17 18 19 20 16 C 0.000000 17 C 2.365924 0.000000 18 H 2.272774 3.142201 0.000000 19 H 1.101776 3.142598 2.538391 0.000000 20 H 3.175895 1.098682 3.707030 3.707505 0.000000 21 H 2.942429 1.098823 3.882530 3.882706 1.862348 22 O 2.388652 1.442123 2.021147 3.155430 2.059606 23 O 1.450788 1.442215 3.154835 2.021219 2.059644 21 22 23 21 H 0.000000 22 O 2.083814 0.000000 23 O 2.083820 2.312363 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0201939 1.1367948 1.0364376 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9513073249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000378 0.000000 0.000283 Rot= 1.000000 0.000000 -0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106497129732 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.82D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.47D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.84D-04 Max=2.19D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.59D-05 Max=4.87D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.90D-06 Max=4.69D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.32D-06 Max=1.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=2.04D-07 Max=1.67D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.32D-08 Max=2.64D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=4.55D-09 Max=4.72D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231614 0.000302857 -0.001354000 2 6 -0.000212170 -0.000348879 -0.001389642 3 6 0.023033188 -0.005006011 -0.014562257 4 6 0.005571419 -0.000106007 0.000643826 5 6 0.005482454 0.000090971 0.000671252 6 6 0.022672015 0.004831137 -0.014340085 7 1 0.001277835 -0.000262155 -0.000720120 8 1 -0.003309879 0.000531243 0.000135748 9 1 -0.003302242 -0.000535601 0.000142900 10 1 0.001712844 0.000227855 0.002032129 11 1 -0.001312359 0.000193834 0.000277931 12 1 0.001692914 -0.000211801 0.002023461 13 1 -0.001309816 -0.000200841 0.000279954 14 1 0.001258949 0.000251684 -0.000710194 15 6 -0.015520963 -0.002874203 0.015455724 16 6 -0.015741416 0.003040855 0.015633266 17 6 -0.006174236 0.000022488 -0.001357284 18 1 -0.000151829 0.001622959 0.000124157 19 1 -0.000152325 -0.001612628 0.000136932 20 1 -0.000560518 0.000003256 -0.000290160 21 1 -0.000280696 -0.000001469 -0.000076072 22 8 -0.007215304 0.001560333 -0.001394199 23 8 -0.007226252 -0.001519877 -0.001363268 ------------------------------------------------------------------- Cartesian Forces: Max 0.023033188 RMS 0.006335321 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 = 0.000006690 at pt 19 Maximum DWI gradient std dev = 0.003325294 at pt 73 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 = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.60955 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624691 -0.668522 1.470864 2 6 0 -0.625989 0.672393 1.469373 3 6 0 -0.817421 1.296664 0.107566 4 6 0 -2.108796 0.769306 -0.578034 5 6 0 -2.107106 -0.772975 -0.576635 6 6 0 -0.815107 -1.296737 0.110623 7 1 0 -0.818120 2.401526 0.152119 8 1 0 -0.425303 1.308720 2.317569 9 1 0 -0.422832 -1.302541 2.320513 10 1 0 -3.007244 1.161309 -0.072120 11 1 0 -2.152044 1.153014 -1.613809 12 1 0 -3.004896 -1.166018 -0.070361 13 1 0 -2.149138 -1.158601 -1.611749 14 1 0 -0.814708 -2.401521 0.158537 15 6 0 0.396641 -0.780778 -0.789139 16 6 0 0.395667 0.779030 -0.791095 17 6 0 2.336698 0.001313 0.314848 18 1 0 0.379552 -1.257970 -1.784354 19 1 0 0.377849 1.253714 -1.787445 20 1 0 3.380707 0.001394 -0.027805 21 1 0 2.189624 0.002775 1.403829 22 8 0 1.693567 -1.155177 -0.255999 23 8 0 1.692411 1.155670 -0.259200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340917 0.000000 3 C 2.399518 1.510259 0.000000 4 C 2.909966 2.529819 1.554285 0.000000 5 C 2.529964 2.910146 2.532750 1.542282 0.000000 6 C 1.510353 2.399883 2.593404 2.533064 1.554320 7 H 3.346894 2.182195 1.105760 2.205246 3.502859 8 H 2.160128 1.079177 2.244553 3.392585 3.941870 9 H 1.079180 2.160110 3.436379 3.941649 3.392741 10 H 3.377224 2.878474 2.201348 1.103098 2.192314 11 H 3.894356 3.473594 2.182885 1.105411 2.187963 12 H 2.878933 3.377830 3.298713 2.192306 1.103097 13 H 3.473704 3.894334 3.279915 2.187926 1.105411 14 H 2.182107 3.347066 3.698537 3.503047 2.205206 15 C 2.482605 2.873735 2.567837 2.953733 2.512761 16 C 2.872802 2.482915 1.595969 2.513528 2.952725 17 C 3.248827 3.249737 3.416045 4.598855 4.598006 18 H 3.457224 3.914608 3.396802 3.428839 2.806648 19 H 3.913650 3.457237 2.240888 2.807264 3.427613 20 H 4.328742 4.329595 4.395489 5.570196 5.569286 21 H 2.894046 2.894885 3.520904 4.794973 4.794363 22 O 2.931417 3.420126 3.528281 4.273793 3.833276 23 O 3.419029 2.931979 2.540404 3.834072 4.272793 6 7 8 9 10 6 C 0.000000 7 H 3.698496 0.000000 8 H 3.436709 2.457174 0.000000 9 H 2.244444 4.310254 2.611264 0.000000 10 H 3.298613 2.526001 3.521187 4.298189 0.000000 11 H 3.280602 2.540991 4.296698 4.949628 1.763021 12 H 2.201140 4.190329 4.298935 3.521644 2.327329 13 H 2.182953 4.190148 4.949628 4.296922 2.913552 14 H 1.105822 4.803052 4.310330 2.456718 4.189770 15 C 1.595029 3.533930 3.833174 3.257868 3.983999 16 C 2.566686 2.235044 3.258582 3.832098 3.498980 17 C 3.414750 3.967414 3.653608 3.652086 5.482066 18 H 2.240458 4.310018 4.905249 4.182791 4.500561 19 H 3.395675 2.551415 4.183207 4.904166 3.796015 20 H 4.394219 4.839747 4.657853 4.656367 6.492556 21 H 3.519876 4.045652 3.062394 3.060896 5.525220 22 O 2.539271 4.373244 4.145317 3.337555 5.243810 23 O 3.526856 2.832684 3.338844 4.143908 4.703380 11 12 13 14 15 11 H 0.000000 12 H 2.913331 0.000000 13 H 2.311618 1.763024 0.000000 14 H 4.190990 2.525032 2.541548 0.000000 15 C 3.303850 3.497929 2.701931 2.234337 0.000000 16 C 2.703249 3.983277 3.302108 3.533088 1.559809 17 C 5.019456 5.481211 5.017958 3.966031 2.365222 18 H 3.500130 3.794828 2.536521 2.551233 1.103838 19 H 2.537843 4.499605 3.497971 4.309267 2.266302 20 H 5.869665 6.491578 5.868019 4.838412 3.177432 21 H 5.411032 5.524704 5.409932 4.044428 2.939022 22 O 4.686163 4.702142 4.074856 2.831370 1.451355 23 O 4.076126 5.243147 4.684308 4.371928 2.389495 16 17 18 19 20 16 C 0.000000 17 C 2.365492 0.000000 18 H 2.266318 3.134145 0.000000 19 H 1.103792 3.134523 2.511687 0.000000 20 H 3.177702 1.098802 3.698431 3.698891 0.000000 21 H 2.939140 1.098869 3.876900 3.877062 1.862326 22 O 2.389985 1.441164 2.018185 3.143119 2.058196 23 O 1.451315 1.441242 3.142508 2.018221 2.058213 21 22 23 21 H 0.000000 22 O 2.083736 0.000000 23 O 2.083760 2.310850 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0264887 1.1436823 1.0414525 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.4914516429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000464 0.000001 0.000356 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110032836421 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.23D-02 Max=9.31D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.85D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.75D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.76D-06 Max=5.04D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.20D-06 Max=1.22D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.75D-07 Max=1.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=2.87D-08 Max=2.95D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.12D-09 Max=3.10D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088227 0.000036646 -0.001375918 2 6 -0.001056012 -0.000086205 -0.001421601 3 6 0.014995171 -0.001906743 -0.008310022 4 6 0.005416019 0.000045987 0.001229388 5 6 0.005321026 -0.000060720 0.001257827 6 6 0.014728821 0.001777305 -0.008150276 7 1 0.001085969 -0.000071518 -0.000536451 8 1 -0.002712454 0.000294545 0.000025197 9 1 -0.002708593 -0.000297677 0.000034072 10 1 0.001430944 0.000048295 0.001666093 11 1 -0.000986829 0.000210583 0.000354196 12 1 0.001409488 -0.000033707 0.001657376 13 1 -0.000985265 -0.000216590 0.000355751 14 1 0.001070052 0.000063464 -0.000528458 15 6 -0.008201996 -0.000702451 0.008368710 16 6 -0.008317751 0.000809008 0.008478337 17 6 -0.005427476 0.000025237 -0.000999911 18 1 -0.000209394 0.001142667 0.000011382 19 1 -0.000209283 -0.001132563 0.000020860 20 1 -0.000492646 0.000003574 -0.000223181 21 1 -0.000305459 -0.000001097 -0.000061505 22 8 -0.006371784 0.000934651 -0.000944442 23 8 -0.006384321 -0.000882692 -0.000907422 ------------------------------------------------------------------- Cartesian Forces: Max 0.014995171 RMS 0.003953413 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 = 0.000005912 at pt 28 Maximum DWI gradient std dev = 0.006043203 at pt 73 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 = 0.25720 NET REACTION COORDINATE UP TO THIS POINT = 3.86675 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626962 -0.668493 1.469071 2 6 0 -0.628207 0.672293 1.467517 3 6 0 -0.801976 1.295890 0.099926 4 6 0 -2.101737 0.769473 -0.575761 5 6 0 -2.100176 -0.773161 -0.574325 6 6 0 -0.799948 -1.296100 0.103152 7 1 0 -0.802693 2.401707 0.145426 8 1 0 -0.462659 1.312735 2.319779 9 1 0 -0.460172 -1.306592 2.322855 10 1 0 -2.988639 1.160913 -0.048688 11 1 0 -2.164662 1.156499 -1.608418 12 1 0 -2.986601 -1.165405 -0.047055 13 1 0 -2.161756 -1.162172 -1.606324 14 1 0 -0.799501 -2.401809 0.151946 15 6 0 0.389716 -0.780866 -0.782456 16 6 0 0.388659 0.779217 -0.784319 17 6 0 2.330050 0.001348 0.313845 18 1 0 0.376554 -1.244410 -1.786018 19 1 0 0.374877 1.240280 -1.789004 20 1 0 3.373618 0.001450 -0.030469 21 1 0 2.184376 0.002765 1.403047 22 8 0 1.687846 -1.154650 -0.256702 23 8 0 1.686679 1.155204 -0.259863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340787 0.000000 3 C 2.400830 1.513067 0.000000 4 C 2.902421 2.521055 1.556614 0.000000 5 C 2.521265 2.902610 2.533951 1.542636 0.000000 6 C 1.513126 2.401158 2.591992 2.534200 1.556609 7 H 3.347991 2.183860 1.106754 2.207218 3.504467 8 H 2.162398 1.078852 2.245699 3.371329 3.925335 9 H 1.078859 2.162366 3.439644 3.925145 3.371619 10 H 3.350796 2.847677 2.195860 1.103460 2.192328 11 H 3.894362 3.472251 2.189700 1.104595 2.190227 12 H 2.848413 3.351579 3.294262 2.192320 1.103457 13 H 3.472372 3.894295 3.286694 2.190186 1.104602 14 H 2.183797 3.348159 3.698065 3.504627 2.207197 15 C 2.472981 2.865348 2.551792 2.941702 2.498587 16 C 2.864458 2.473099 1.570494 2.499133 2.940795 17 C 3.244558 3.245368 3.395759 4.584992 4.584278 18 H 3.454610 3.907530 3.376217 3.415022 2.797225 19 H 3.906680 3.454521 2.226237 2.797719 3.413982 20 H 4.324591 4.325344 4.373575 5.555783 5.555018 21 H 2.891119 2.891893 3.505508 4.782707 4.782200 22 O 2.927964 3.416834 3.511629 4.262040 3.820409 23 O 3.415847 2.928436 2.518460 3.821083 4.261190 6 7 8 9 10 6 C 0.000000 7 H 3.698050 0.000000 8 H 3.439945 2.455462 0.000000 9 H 2.245582 4.313932 2.619331 0.000000 10 H 3.293985 2.521033 3.466015 4.255108 0.000000 11 H 3.287424 2.545874 4.283918 4.942369 1.764005 12 H 2.195699 4.186979 4.255980 3.466879 2.326319 13 H 2.189695 4.197251 4.942305 4.284238 2.916622 14 H 1.106785 4.803521 4.314023 2.455094 4.186355 15 C 1.570054 3.523007 3.838433 3.262155 3.965123 16 C 2.550948 2.217255 3.262638 3.837401 3.477497 17 C 3.394798 3.950211 3.680044 3.678610 5.455682 18 H 2.226161 4.291302 4.909260 4.193664 4.486470 19 H 3.375454 2.545114 4.193902 4.908284 3.787906 20 H 4.372659 4.820140 4.686167 4.684769 6.467071 21 H 3.504706 4.032260 3.092444 3.090970 5.496264 22 O 2.517662 4.360295 4.165443 3.360235 5.222510 23 O 3.510553 2.813361 3.361401 4.164113 4.680087 11 12 13 14 15 11 H 0.000000 12 H 2.916277 0.000000 13 H 2.318673 1.764001 0.000000 14 H 4.198107 2.520259 2.546361 0.000000 15 C 3.310656 3.476809 2.708166 2.216934 0.000000 16 C 2.709415 3.964529 3.308973 3.522391 1.560085 17 C 5.023137 5.455120 5.021668 3.949109 2.361913 18 H 3.500526 3.786957 2.545992 2.545266 1.105524 19 H 2.547329 4.485670 3.498521 4.290834 2.257961 20 H 5.873381 6.466391 5.871772 4.819113 3.175087 21 H 5.414255 5.496036 5.413156 4.031221 2.934503 22 O 4.691520 4.679158 4.079335 2.812346 1.449577 23 O 4.080616 5.222073 4.689737 4.359244 2.388218 16 17 18 19 20 16 C 0.000000 17 C 2.362212 0.000000 18 H 2.258011 3.126897 0.000000 19 H 1.105514 3.127240 2.484692 0.000000 20 H 3.175404 1.098903 3.690056 3.690473 0.000000 21 H 2.934629 1.098901 3.872183 3.872328 1.862598 22 O 2.388746 1.440237 2.016519 3.131697 2.056594 23 O 1.449578 1.440295 3.131090 2.016516 2.056583 21 22 23 21 H 0.000000 22 O 2.083487 0.000000 23 O 2.083527 2.309856 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0313573 1.1515598 1.0471229 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0596795917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000580 0.000002 0.000476 Rot= 1.000000 0.000000 -0.000037 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112160788020 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.20D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.23D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.68D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.74D-06 Max=5.34D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.16D-06 Max=1.08D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.85D-07 Max=1.77D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.16D-08 Max=3.39D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.72D-09 Max=3.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001948967 -0.000156786 -0.000917840 2 6 -0.001907471 0.000108616 -0.000960060 3 6 0.007543783 0.000549253 -0.002995135 4 6 0.004439361 0.000222186 0.001877866 5 6 0.004355697 -0.000232760 0.001903028 6 6 0.007406878 -0.000615435 -0.002919680 7 1 0.000773014 0.000074101 -0.000280648 8 1 -0.001871930 0.000003161 -0.000073702 9 1 -0.001873644 -0.000006060 -0.000065950 10 1 0.000965280 -0.000116206 0.001081007 11 1 -0.000552282 0.000160227 0.000394345 12 1 0.000947510 0.000126735 0.001076449 13 1 -0.000553942 -0.000164646 0.000395400 14 1 0.000762649 -0.000078322 -0.000276426 15 6 -0.002241964 0.000430088 0.001726362 16 6 -0.002244127 -0.000396338 0.001748445 17 6 -0.004079128 0.000024019 -0.000467392 18 1 -0.000136213 0.000570551 -0.000120401 19 1 -0.000133224 -0.000565351 -0.000117598 20 1 -0.000358857 0.000003025 -0.000096653 21 1 -0.000314626 -0.000000238 -0.000034793 22 8 -0.004485162 0.000160673 -0.000457973 23 8 -0.004492633 -0.000100493 -0.000418653 ------------------------------------------------------------------- Cartesian Forces: Max 0.007543783 RMS 0.001991352 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 = 0.000003549 at pt 33 Maximum DWI gradient std dev = 0.012496677 at pt 49 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 = 0.25524 NET REACTION COORDINATE UP TO THIS POINT = 4.12199 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632884 -0.668652 1.467216 2 6 0 -0.634015 0.672333 1.465576 3 6 0 -0.788443 1.298306 0.095711 4 6 0 -2.092236 0.770066 -0.570235 5 6 0 -2.090858 -0.773772 -0.568738 6 6 0 -0.786661 -1.298630 0.099066 7 1 0 -0.784183 2.404512 0.140418 8 1 0 -0.505293 1.313892 2.323187 9 1 0 -0.502948 -1.307828 2.326434 10 1 0 -2.969617 1.157582 -0.023499 11 1 0 -2.175180 1.160409 -1.599317 12 1 0 -2.967944 -1.161807 -0.021916 13 1 0 -2.172395 -1.166196 -1.597155 14 1 0 -0.781217 -2.404707 0.147007 15 6 0 0.387612 -0.780054 -0.783281 16 6 0 0.386606 0.778435 -0.785153 17 6 0 2.321588 0.001404 0.313504 18 1 0 0.374415 -1.235390 -1.791518 19 1 0 0.372867 1.231294 -1.794503 20 1 0 3.365288 0.001522 -0.030560 21 1 0 2.174608 0.002772 1.402572 22 8 0 1.681576 -1.154936 -0.257322 23 8 0 1.680400 1.155607 -0.260410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340986 0.000000 3 C 2.402946 1.514008 0.000000 4 C 2.889779 2.506090 1.556405 0.000000 5 C 2.506362 2.889991 2.535999 1.543840 0.000000 6 C 1.514052 2.403194 2.596939 2.536137 1.556396 7 H 3.350764 2.186101 1.107117 2.210756 3.508816 8 H 2.163203 1.078733 2.245455 3.344552 3.903280 9 H 1.078742 2.163167 3.442320 3.903098 3.344951 10 H 3.319289 2.812089 2.188957 1.104031 2.190806 11 H 3.889443 3.465108 2.194351 1.103746 2.193230 12 H 2.813044 3.320229 3.288802 2.190811 1.104022 13 H 3.465258 3.889360 3.294676 2.193194 1.103759 14 H 2.186056 3.350890 3.703376 3.508902 2.210746 15 C 2.473572 2.865398 2.544663 2.932218 2.487746 16 C 2.864714 2.473601 1.557860 2.488155 2.931554 17 C 3.241748 3.242376 3.376638 4.566582 4.566063 18 H 3.457628 3.907044 3.366525 3.405548 2.790314 19 H 3.906424 3.457508 2.219469 2.790752 3.404810 20 H 4.321788 4.322365 4.353284 5.537732 5.537170 21 H 2.887386 2.888017 3.487974 4.763052 4.762697 22 O 2.926983 3.416028 3.499146 4.247965 3.804408 23 O 3.415245 2.927303 2.498474 3.804920 4.247348 6 7 8 9 10 6 C 0.000000 7 H 3.703373 0.000000 8 H 3.442550 2.455955 0.000000 9 H 2.245384 4.317317 2.621723 0.000000 10 H 3.288357 2.521472 3.406503 4.205340 0.000000 11 H 3.295354 2.551341 4.265925 4.929510 1.764749 12 H 2.188915 4.184948 4.206334 3.407679 2.319390 13 H 2.194302 4.206690 4.929417 4.266341 2.917516 14 H 1.107129 4.809224 4.317391 2.455703 4.184264 15 C 1.557682 3.516785 3.851238 3.277495 3.950023 16 C 2.544129 2.207160 3.277800 3.850425 3.462384 17 C 3.375986 3.930738 3.708464 3.707287 5.426524 18 H 2.219550 4.280609 4.919707 4.211003 4.476020 19 H 3.366099 2.541481 4.211100 4.918976 3.783396 20 H 4.352687 4.798094 4.716338 4.715196 6.439530 21 H 3.487390 4.014453 3.122248 3.120977 5.461713 22 O 2.497970 4.348314 4.187665 3.386934 5.199616 23 O 3.498413 2.791881 3.387814 4.186561 4.656049 11 12 13 14 15 11 H 0.000000 12 H 2.917080 0.000000 13 H 2.326607 1.764737 0.000000 14 H 4.207473 2.520934 2.551742 0.000000 15 C 3.316506 3.461960 2.713877 2.207056 0.000000 16 C 2.715054 3.949693 3.315030 3.516408 1.558490 17 C 5.022260 5.426298 5.020935 3.929947 2.356666 18 H 3.503888 3.782627 2.555153 2.541784 1.106366 19 H 2.556495 4.475491 3.502180 4.280406 2.251290 20 H 5.873739 6.439196 5.872284 4.797393 3.169228 21 H 5.410371 5.461799 5.409369 4.013639 2.929867 22 O 4.694288 4.655480 4.080241 2.791193 1.446206 23 O 4.081445 5.199461 4.692727 4.347572 2.385682 16 17 18 19 20 16 C 0.000000 17 C 2.356900 0.000000 18 H 2.251313 3.122860 0.000000 19 H 1.106372 3.123114 2.466687 0.000000 20 H 3.169472 1.098950 3.684596 3.684891 0.000000 21 H 2.929973 1.098942 3.869877 3.869990 1.863220 22 O 2.386100 1.439646 2.017151 3.125658 2.055166 23 O 1.446208 1.439682 3.125181 2.017130 2.055138 21 22 23 21 H 0.000000 22 O 2.082935 0.000000 23 O 2.082974 2.310546 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0322239 1.1593313 1.0525812 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5205654919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000622 0.000001 0.000615 Rot= 1.000000 0.000001 -0.000021 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113274136342 A.U. after 10 cycles NFock= 9 Conv=0.96D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.87D-04 Max=2.18D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.57D-05 Max=4.65D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.73D-06 Max=5.52D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-06 Max=1.01D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.91D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.30D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.29D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002106608 -0.000187938 -0.000238672 2 6 -0.002065635 0.000149633 -0.000263137 3 6 0.003240046 0.000946726 -0.000610105 4 6 0.002554062 0.000248063 0.001954393 5 6 0.002501668 -0.000251253 0.001975117 6 6 0.003184251 -0.000971612 -0.000584171 7 1 0.000425309 0.000070912 -0.000072213 8 1 -0.000987403 -0.000161134 -0.000142638 9 1 -0.000993752 0.000158651 -0.000139755 10 1 0.000457397 -0.000114596 0.000482814 11 1 -0.000176056 0.000043349 0.000315736 12 1 0.000449171 0.000120753 0.000484466 13 1 -0.000181106 -0.000046000 0.000317654 14 1 0.000420483 -0.000072574 -0.000071510 15 6 0.000028749 0.000201914 -0.001401019 16 6 0.000058804 -0.000205764 -0.001419546 17 6 -0.002380928 0.000017311 0.000126528 18 1 -0.000018925 0.000114089 -0.000150715 19 1 -0.000014711 -0.000115183 -0.000152378 20 1 -0.000180901 0.000001631 0.000069214 21 1 -0.000285988 0.000000415 -0.000000291 22 8 -0.001963167 -0.000262404 -0.000255734 23 8 -0.001964760 0.000315009 -0.000224041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240046 RMS 0.001037374 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 = 0.000000574 at pt 24 Maximum DWI gradient std dev = 0.022088175 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25318 NET REACTION COORDINATE UP TO THIS POINT = 4.37517 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642225 -0.668844 1.466288 2 6 0 -0.643161 0.672361 1.464566 3 6 0 -0.776992 1.301275 0.093682 4 6 0 -2.083621 0.770860 -0.561604 5 6 0 -2.082447 -0.774564 -0.559997 6 6 0 -0.775415 -1.301690 0.097123 7 1 0 -0.766105 2.407475 0.138099 8 1 0 -0.545107 1.312853 2.326831 9 1 0 -0.543168 -1.306940 2.330227 10 1 0 -2.954976 1.154748 -0.002209 11 1 0 -2.181281 1.162017 -1.588464 12 1 0 -2.953581 -1.158647 -0.000410 13 1 0 -2.178844 -1.167964 -1.586135 14 1 0 -0.763340 -2.407752 0.144686 15 6 0 0.388682 -0.779793 -0.790497 16 6 0 0.387785 0.778143 -0.792452 17 6 0 2.312563 0.001477 0.315651 18 1 0 0.374782 -1.233899 -1.799300 19 1 0 0.373430 1.229689 -1.802401 20 1 0 3.358506 0.001602 -0.021503 21 1 0 2.157476 0.002800 1.403699 22 8 0 1.677752 -1.155613 -0.258982 23 8 0 1.676564 1.156447 -0.261975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341207 0.000000 3 C 2.404907 1.514188 0.000000 4 C 2.874494 2.487969 1.554999 0.000000 5 C 2.488221 2.874716 2.537837 1.545425 0.000000 6 C 1.514215 2.405052 2.602969 2.537871 1.554992 7 H 3.353083 2.187521 1.107144 2.214484 3.513611 8 H 2.162658 1.078585 2.245186 3.317203 3.880013 9 H 1.078596 2.162637 3.443775 3.879810 3.317558 10 H 3.291016 2.780039 2.185013 1.104333 2.189675 11 H 3.879723 3.453486 2.195686 1.103169 2.194962 12 H 2.780913 3.291928 3.285972 2.189695 1.104324 13 H 3.453636 3.879677 3.299109 2.194941 1.103184 14 H 2.187488 3.353152 3.709403 3.513625 2.214481 15 C 2.483578 2.873806 2.543897 2.927320 2.481862 16 C 2.873430 2.483581 1.554222 2.482175 2.926941 17 C 3.240998 3.241357 3.359181 4.548402 4.548089 18 H 3.466650 3.914443 3.367058 3.405099 2.790133 19 H 3.914117 3.466576 2.218947 2.790556 3.404692 20 H 4.320748 4.321071 4.336445 5.522700 5.522353 21 H 2.879818 2.880206 3.466018 4.737007 4.736808 22 O 2.931858 3.420343 3.490908 4.236838 3.791425 23 O 3.419848 2.931963 2.483426 3.791760 4.236482 6 7 8 9 10 6 C 0.000000 7 H 3.709403 0.000000 8 H 3.443904 2.457150 0.000000 9 H 2.245154 4.318796 2.619795 0.000000 10 H 3.285489 2.525899 3.355129 4.161367 0.000000 11 H 3.299623 2.556346 4.246098 4.912768 1.764897 12 H 2.185036 4.185865 4.162344 3.356181 2.313396 13 H 2.195644 4.213380 4.912723 4.246485 2.916537 14 H 1.107150 4.815232 4.318829 2.457000 4.185242 15 C 1.554146 3.514897 3.868962 3.299265 3.942575 16 C 2.543637 2.202750 3.299414 3.868510 3.455484 17 C 3.358811 3.911336 3.732404 3.731712 5.401670 18 H 2.219003 4.279573 4.935292 4.230953 4.474647 19 H 3.366885 2.539933 4.230980 4.934901 3.784785 20 H 4.336121 4.777668 4.740490 4.739829 6.417957 21 H 3.465644 3.991432 3.142033 3.141235 5.425931 22 O 2.483179 4.338859 4.209615 3.414585 5.183229 23 O 3.490500 2.773403 3.414997 4.208919 4.638819 11 12 13 14 15 11 H 0.000000 12 H 2.916135 0.000000 13 H 2.329983 1.764888 0.000000 14 H 4.213978 2.525564 2.556652 0.000000 15 C 3.318446 3.455213 2.715862 2.202720 0.000000 16 C 2.716816 3.942489 3.317356 3.514719 1.557937 17 C 5.016686 5.401672 5.015687 3.910856 2.352714 18 H 3.509747 3.784135 2.563356 2.540145 1.106386 19 H 2.564546 4.474408 3.508505 4.279529 2.249933 20 H 5.872918 6.417871 5.871814 4.777261 3.165720 21 H 5.396446 5.426177 5.395690 3.990870 2.924993 22 O 4.693725 4.638546 4.078580 2.773036 1.444108 23 O 4.079530 5.183273 4.692596 4.338435 2.384743 16 17 18 19 20 16 C 0.000000 17 C 2.352844 0.000000 18 H 2.249939 3.123166 0.000000 19 H 1.106389 3.123281 2.463590 0.000000 20 H 3.165843 1.098940 3.686412 3.686526 0.000000 21 H 2.925072 1.099046 3.868673 3.868741 1.863779 22 O 2.384956 1.439460 2.019019 3.126189 2.054380 23 O 1.444116 1.439480 3.125981 2.019018 2.054366 21 22 23 21 H 0.000000 22 O 2.082443 0.000000 23 O 2.082462 2.312062 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0299700 1.1648667 1.0565278 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7773806263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000580 -0.000001 0.000714 Rot= 1.000000 0.000002 0.000041 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113817814493 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.14D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.70D-06 Max=5.56D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.81D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.95D-07 Max=1.95D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 29 RMS=3.32D-08 Max=3.41D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.33D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001145009 -0.000118556 0.000071626 2 6 -0.001117932 0.000095224 0.000061482 3 6 0.001202940 0.000242546 -0.000127952 4 6 0.000775625 0.000109781 0.001070513 5 6 0.000750133 -0.000108334 0.001088808 6 6 0.001180677 -0.000253816 -0.000120866 7 1 0.000165357 0.000002324 -0.000011332 8 1 -0.000395096 -0.000116133 -0.000147555 9 1 -0.000400838 0.000115896 -0.000148975 10 1 0.000151227 -0.000025733 0.000168549 11 1 -0.000051620 -0.000009076 0.000152865 12 1 0.000149801 0.000029961 0.000172021 13 1 -0.000056447 0.000007731 0.000156372 14 1 0.000163351 -0.000003087 -0.000011862 15 6 0.000220276 0.000015892 -0.000967414 16 6 0.000232771 -0.000021301 -0.000978952 17 6 -0.001103493 0.000009904 0.000538766 18 1 0.000010618 -0.000006407 -0.000072649 19 1 0.000012509 0.000004987 -0.000073852 20 1 -0.000065983 0.000000952 0.000174420 21 1 -0.000229479 0.000000333 0.000010264 22 8 -0.000222639 -0.000032595 -0.000509525 23 8 -0.000226747 0.000059510 -0.000494754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202940 RMS 0.000449197 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 = 0.000000142 at pt 22 Maximum DWI gradient std dev = 0.032056080 at pt 49 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 = 0.25506 NET REACTION COORDINATE UP TO THIS POINT = 4.63023 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650487 -0.668997 1.466456 2 6 0 -0.651209 0.672305 1.464686 3 6 0 -0.769032 1.302135 0.092597 4 6 0 -2.079591 0.771368 -0.553203 5 6 0 -2.078651 -0.775026 -0.551362 6 6 0 -0.767622 -1.302643 0.096059 7 1 0 -0.753509 2.408286 0.136814 8 1 0 -0.574681 1.312374 2.329178 9 1 0 -0.573258 -1.306686 2.332654 10 1 0 -2.946182 1.154204 0.014516 11 1 0 -2.187148 1.162228 -1.578828 12 1 0 -2.944953 -1.157585 0.016981 13 1 0 -2.185405 -1.168446 -1.576101 14 1 0 -0.750925 -2.408654 0.143286 15 6 0 0.390745 -0.779825 -0.796985 16 6 0 0.389921 0.778134 -0.799014 17 6 0 2.301104 0.001572 0.325811 18 1 0 0.374863 -1.234872 -1.805214 19 1 0 0.373627 1.230534 -1.808425 20 1 0 3.354927 0.001739 0.014025 21 1 0 2.118943 0.002853 1.409999 22 8 0 1.680020 -1.154484 -0.266325 23 8 0 1.678794 1.155470 -0.269253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341303 0.000000 3 C 2.405599 1.514330 0.000000 4 C 2.862868 2.474261 1.554457 0.000000 5 C 2.474365 2.863006 2.538579 1.546395 0.000000 6 C 1.514337 2.405641 2.604781 2.538568 1.554455 7 H 3.353839 2.187999 1.107143 2.216781 3.516114 8 H 2.162376 1.078375 2.245033 3.296296 3.862211 9 H 1.078383 2.162371 3.444144 3.862061 3.296424 10 H 3.271454 2.757194 2.183566 1.104467 2.189693 11 H 3.871494 3.444141 2.196426 1.102835 2.195543 12 H 2.757584 3.271942 3.284901 2.189708 1.104465 13 H 3.444209 3.871499 3.300672 2.195540 1.102845 14 H 2.187984 3.353856 3.711179 3.516104 2.216784 15 C 2.493916 2.882621 2.543815 2.927147 2.481586 16 C 2.882532 2.493890 1.553292 2.481725 2.927026 17 C 3.234598 3.234667 3.342392 4.533844 4.533739 18 H 3.474965 3.922039 3.368469 3.408354 2.793445 19 H 3.921973 3.474934 2.219162 2.793689 3.408247 20 H 4.313095 4.313143 4.324840 5.517977 5.517862 21 H 2.850318 2.850421 3.429881 4.698135 4.698066 22 O 2.944400 3.430479 3.487357 4.233897 3.788514 23 O 3.430294 2.944301 2.478769 3.788617 4.233768 6 7 8 9 10 6 C 0.000000 7 H 3.711180 0.000000 8 H 3.444178 2.457532 0.000000 9 H 2.245027 4.319169 2.619063 0.000000 10 H 3.284642 2.528931 3.317634 4.130437 0.000000 11 H 3.300892 2.559572 4.230261 4.898965 1.764919 12 H 2.183590 4.187150 4.130998 3.318058 2.311791 13 H 2.196415 4.216327 4.898991 4.230425 2.916085 14 H 1.107144 4.816944 4.319171 2.457485 4.186848 15 C 1.553281 3.513594 3.883586 3.316854 3.941330 16 C 2.543756 2.200136 3.316844 3.883494 3.454394 17 C 3.342281 3.893411 3.741901 3.741779 5.381401 18 H 2.219168 4.279871 4.948060 4.245708 4.477548 19 H 3.368456 2.538009 4.245674 4.947990 3.788149 20 H 4.324761 4.762961 4.745474 4.745382 6.405635 21 H 3.429725 3.957030 3.132946 3.132751 5.378520 22 O 2.478754 4.333349 4.231513 3.443125 5.177901 23 O 3.487223 2.765960 3.443053 4.231296 4.633673 11 12 13 14 15 11 H 0.000000 12 H 2.915889 0.000000 13 H 2.330676 1.764920 0.000000 14 H 4.216587 2.528810 2.559715 0.000000 15 C 3.320900 3.454291 2.719301 2.200137 0.000000 16 C 2.719728 3.941350 3.320443 3.513556 1.557960 17 C 5.011904 5.381462 5.011484 3.893249 2.349622 18 H 3.515855 3.787815 2.571356 2.538073 1.106276 19 H 2.571955 4.477521 3.515355 4.279892 2.250521 20 H 5.882051 6.405664 5.881591 4.762848 3.170955 21 H 5.368394 5.378676 5.368068 3.956775 2.910332 22 O 4.695190 4.633642 4.081325 2.765902 1.443676 23 O 4.081732 5.177952 4.694728 4.333209 2.383891 16 17 18 19 20 16 C 0.000000 17 C 2.349660 0.000000 18 H 2.250524 3.127374 0.000000 19 H 1.106274 3.127376 2.465408 0.000000 20 H 3.170976 1.098979 3.704001 3.703973 0.000000 21 H 2.910381 1.099385 3.861525 3.861552 1.864511 22 O 2.383931 1.439735 2.019425 3.126187 2.054449 23 O 1.443684 1.439740 3.126204 2.019442 2.054451 21 22 23 21 H 0.000000 22 O 2.083781 0.000000 23 O 2.083781 2.309956 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281984 1.1668694 1.0586235 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8782563769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000819 0.000000 0.001003 Rot= 1.000000 0.000002 0.000156 0.000002 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114007069273 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.17D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.50D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.88D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.55D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.65D-06 Max=5.37D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.95D-06 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.94D-07 Max=1.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.24D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.91D-09 Max=3.35D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109166 -0.000055994 0.000077640 2 6 -0.000106064 0.000048169 0.000075868 3 6 0.000137474 -0.000003272 0.000036259 4 6 0.000033782 0.000021476 0.000179904 5 6 0.000026140 -0.000020769 0.000188512 6 6 0.000133867 0.000000505 0.000034924 7 1 0.000016677 -0.000010290 0.000003864 8 1 -0.000052239 -0.000052549 -0.000090562 9 1 -0.000053328 0.000053606 -0.000093148 10 1 0.000026628 -0.000004132 0.000016104 11 1 -0.000009351 -0.000005671 0.000040835 12 1 0.000028089 0.000006210 0.000017223 13 1 -0.000011283 0.000005734 0.000044277 14 1 0.000016199 0.000010162 0.000003350 15 6 0.000049764 -0.000007092 -0.000130610 16 6 0.000050873 0.000006200 -0.000132051 17 6 -0.000463818 0.000002382 0.000514254 18 1 -0.000007224 -0.000000588 -0.000007869 19 1 -0.000007192 0.000000508 -0.000008052 20 1 -0.000187242 0.000000323 0.000189106 21 1 -0.000123587 -0.000000127 -0.000157998 22 8 0.000305829 0.000199552 -0.000400876 23 8 0.000305172 -0.000194343 -0.000400954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514254 RMS 0.000142520 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 = 0.000000232 at pt 15 Maximum DWI gradient std dev = 0.086911414 at pt 39 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 = 0.24046 NET REACTION COORDINATE UP TO THIS POINT = 4.87069 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649023 -0.669086 1.466512 2 6 0 -0.649728 0.672267 1.464751 3 6 0 -0.766206 1.302101 0.092536 4 6 0 -2.078828 0.771468 -0.549310 5 6 0 -2.078014 -0.775081 -0.547284 6 6 0 -0.764838 -1.302647 0.095957 7 1 0 -0.750044 2.408233 0.136833 8 1 0 -0.576637 1.312330 2.329311 9 1 0 -0.575261 -1.306800 2.332750 10 1 0 -2.943554 1.154374 0.021166 11 1 0 -2.189671 1.162184 -1.574548 12 1 0 -2.942343 -1.157403 0.024188 13 1 0 -2.188438 -1.168599 -1.571497 14 1 0 -0.747513 -2.408641 0.143162 15 6 0 0.391050 -0.780154 -0.800499 16 6 0 0.390239 0.778468 -0.802534 17 6 0 2.285364 0.001628 0.342618 18 1 0 0.372838 -1.235707 -1.808296 19 1 0 0.371576 1.231368 -1.811517 20 1 0 3.349426 0.001830 0.068068 21 1 0 2.064781 0.002905 1.419982 22 8 0 1.683874 -1.151856 -0.275483 23 8 0 1.682665 1.152882 -0.278461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341354 0.000000 3 C 2.405643 1.514342 0.000000 4 C 2.860607 2.471560 1.554515 0.000000 5 C 2.471563 2.860612 2.538681 1.546551 0.000000 6 C 1.514342 2.405646 2.604751 2.538679 1.554515 7 H 3.353825 2.187924 1.107136 2.217083 3.516392 8 H 2.162331 1.078187 2.244817 3.291742 3.858267 9 H 1.078187 2.162330 3.444035 3.858261 3.291745 10 H 3.267859 2.752817 2.183521 1.104452 2.189771 11 H 3.869779 3.442206 2.196588 1.102750 2.195617 12 H 2.752829 3.267873 3.284724 2.189772 1.104452 13 H 3.442209 3.869782 3.300926 2.195618 1.102752 14 H 2.187923 3.353826 3.711135 3.516391 2.217085 15 C 2.496683 2.885153 2.544119 2.927614 2.482019 16 C 2.885142 2.496676 1.553289 2.482028 2.927617 17 C 3.213039 3.213052 3.326537 4.520438 4.520428 18 H 3.477014 3.924136 3.369133 3.409466 2.794459 19 H 3.924133 3.477009 2.219227 2.794486 3.409489 20 H 4.288749 4.288758 4.316216 5.517194 5.517187 21 H 2.796153 2.796178 3.385928 4.651698 4.651683 22 O 2.951274 3.435336 3.487153 4.234629 3.790467 23 O 3.435297 2.951243 2.481305 3.790470 4.234621 6 7 8 9 10 6 C 0.000000 7 H 3.711135 0.000000 8 H 3.444038 2.457241 0.000000 9 H 2.244816 4.319036 2.619133 0.000000 10 H 3.284715 2.529235 3.309800 4.124271 0.000000 11 H 3.300929 2.560076 4.226646 4.895832 1.764852 12 H 2.183524 4.187198 4.124286 3.309812 2.311780 13 H 2.196590 4.216764 4.895836 4.226651 2.915988 14 H 1.107136 4.816879 4.319036 2.457238 4.187190 15 C 1.553289 3.513759 3.887239 3.320898 3.941715 16 C 2.544116 2.199725 3.320890 3.887227 3.454558 17 C 3.326516 3.879149 3.722357 3.722336 5.364116 18 H 2.219226 4.280501 4.951141 4.248789 4.478602 19 H 3.369143 2.537540 4.248779 4.951136 3.788766 20 H 4.316202 4.754067 4.716418 4.716404 6.397824 21 H 3.385890 3.918585 3.085217 3.085173 5.325973 22 O 2.481309 4.332227 4.238759 3.454067 5.178783 23 O 3.487131 2.768835 3.454033 4.238713 4.635912 11 12 13 14 15 11 H 0.000000 12 H 2.915983 0.000000 13 H 2.330786 1.764854 0.000000 14 H 4.216769 2.529235 2.560082 0.000000 15 C 3.321438 3.454553 2.720125 2.199725 0.000000 16 C 2.720144 3.941722 3.321438 3.513756 1.558624 17 C 5.004833 5.364110 5.004814 3.879114 2.346557 18 H 3.517240 3.788741 2.573074 2.537548 1.106126 19 H 2.573116 4.478627 3.517260 4.280513 2.251390 20 H 5.892894 6.397820 5.892878 4.754042 3.180864 21 H 5.330244 5.325960 5.330219 3.918523 2.888788 22 O 4.695392 4.635916 4.083470 2.768829 1.444022 23 O 4.083493 5.178775 4.695386 4.332202 2.382735 16 17 18 19 20 16 C 0.000000 17 C 2.346561 0.000000 18 H 2.251391 3.132920 0.000000 19 H 1.106126 3.132913 2.467078 0.000000 20 H 3.180864 1.098911 3.729922 3.729905 0.000000 21 H 2.888800 1.099715 3.849495 3.849500 1.864936 22 O 2.382734 1.440265 2.018753 3.124305 2.055014 23 O 1.444023 1.440267 3.124324 2.018756 2.055017 21 22 23 21 H 0.000000 22 O 2.086424 0.000000 23 O 2.086424 2.304740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0267817 1.1684551 1.0610864 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9848852428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000700 0.000001 0.000954 Rot= 1.000000 0.000001 0.000211 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056157361 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.24D-02 Max=9.19D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=2.89D-04 Max=2.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=4.56D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=6.62D-06 Max=5.00D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.12D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 66 RMS=1.89D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 31 RMS=3.11D-08 Max=3.27D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=5.77D-09 Max=3.38D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018253 -0.000008280 -0.000003406 2 6 0.000018187 0.000007869 -0.000003349 3 6 0.000015603 0.000001322 -0.000009763 4 6 -0.000000427 0.000001518 0.000023376 5 6 -0.000000849 -0.000001784 0.000023682 6 6 0.000015122 -0.000001458 -0.000010138 7 1 0.000000739 -0.000000624 -0.000000557 8 1 0.000001957 -0.000000853 -0.000002623 9 1 0.000001952 0.000000827 -0.000002680 10 1 0.000003443 -0.000000620 0.000001949 11 1 -0.000001042 -0.000000765 0.000004911 12 1 0.000003968 0.000000875 0.000001727 13 1 -0.000001058 0.000000958 0.000005615 14 1 0.000000686 0.000000626 -0.000000604 15 6 0.000032510 -0.000007856 -0.000037723 16 6 0.000032669 0.000007975 -0.000037885 17 6 -0.000058188 0.000000539 0.000044388 18 1 -0.000004144 0.000003642 -0.000001006 19 1 -0.000004185 -0.000003662 -0.000000955 20 1 -0.000385589 -0.000000005 0.000097662 21 1 0.000053812 -0.000000339 -0.000373492 22 8 0.000127986 0.000217892 0.000140289 23 8 0.000128595 -0.000217797 0.000140582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385589 RMS 0.000083504 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 = 0.000000825 at pt 19 Maximum DWI gradient std dev = 0.418087010 at pt 139 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 = 0.25126 NET REACTION COORDINATE UP TO THIS POINT = 5.12195 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000382 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.638928 -0.707616 1.446149 2 6 0 -0.640248 0.711561 1.444545 3 6 0 -1.042604 1.360965 0.298369 4 6 0 -2.119068 0.769363 -0.579111 5 6 0 -2.117124 -0.772972 -0.577818 6 6 0 -1.039210 -1.360293 0.300937 7 1 0 -0.878009 2.431390 0.182010 8 1 0 -0.166610 1.250102 2.260310 9 1 0 -0.164684 -1.243500 2.263279 10 1 0 -3.095442 1.133348 -0.191001 11 1 0 -2.053729 1.154781 -1.613093 12 1 0 -3.092612 -1.138856 -0.189341 13 1 0 -2.050432 -1.159847 -1.611180 14 1 0 -0.873444 -2.430963 0.187885 15 6 0 0.597478 -0.693918 -0.970200 16 6 0 0.597297 0.691376 -0.972520 17 6 0 2.367250 0.001271 0.324181 18 1 0 0.243274 -1.423473 -1.672921 19 1 0 0.241361 1.418989 -1.676210 20 1 0 3.412618 0.001319 -0.008733 21 1 0 2.200812 0.002800 1.409320 22 8 0 1.711995 -1.164464 -0.245643 23 8 0 1.710837 1.164906 -0.248861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.399871 1.377438 0.000000 4 C 2.911006 2.507076 1.509549 0.000000 5 C 2.507145 2.911177 2.544795 1.542336 0.000000 6 C 1.377579 2.399914 2.721262 2.544801 1.509654 7 H 3.392427 2.146703 1.089238 2.209494 3.518619 8 H 2.172234 1.086200 2.151480 3.479297 3.994033 9 H 1.086176 2.172268 3.378587 3.993796 3.479260 10 H 3.479061 2.980082 2.122601 1.111945 2.177335 11 H 3.850863 3.397575 2.172227 1.105412 2.189074 12 H 2.980161 3.479614 3.269480 2.177386 1.111918 13 H 3.397663 3.850745 3.319125 2.189002 1.105422 14 H 2.146660 3.392496 3.797307 3.518799 2.209520 15 C 2.714337 3.055868 2.919192 3.110267 2.743953 16 C 3.055387 2.715535 2.180088 2.745813 3.109371 17 C 3.286097 3.287061 3.671040 4.640360 4.639253 18 H 3.319537 3.880409 3.645896 3.403764 2.682142 19 H 3.878979 3.319156 2.356034 2.682772 3.402001 20 H 4.362831 4.363735 4.668185 5.613802 5.612614 21 H 2.927485 2.928345 3.687624 4.816932 4.816131 22 O 2.932184 3.450978 3.776447 4.304408 3.863387 23 O 3.449752 2.932703 2.814131 3.864413 4.303124 6 7 8 9 10 6 C 0.000000 7 H 3.796971 0.000000 8 H 3.378570 2.494165 0.000000 9 H 2.151562 4.283144 2.493604 0.000000 10 H 3.269303 2.596355 3.821074 4.501359 0.000000 11 H 3.319391 2.496886 4.309704 4.934217 1.762944 12 H 2.122703 4.217704 4.502154 3.820871 2.272206 13 H 2.172312 4.181757 4.934072 4.309811 2.892697 14 H 1.089309 4.862358 4.283082 2.493926 4.217244 15 C 2.176830 3.643103 3.846978 3.367241 4.193293 16 C 2.917052 2.556778 3.368519 3.846395 3.800320 17 C 3.668564 4.056771 3.424707 3.423484 5.602500 18 H 2.354755 4.422444 4.773501 3.961374 4.458749 19 H 3.643265 2.393936 3.961206 4.772137 3.663563 20 H 4.665689 4.934684 4.418019 4.416866 6.608295 21 H 3.685685 4.108951 2.807959 2.806792 5.647077 22 O 2.811801 4.452097 3.954628 3.134144 5.328637 23 O 3.773813 2.914061 3.134965 3.953334 4.806731 11 12 13 14 15 11 H 0.000000 12 H 2.892598 0.000000 13 H 2.314631 1.763011 0.000000 14 H 4.182602 2.595486 2.497533 0.000000 15 C 3.295436 3.797956 2.763941 2.553839 0.000000 16 C 2.766408 4.192678 3.293233 3.641239 1.385297 17 C 4.962728 5.601222 4.960819 4.054187 2.300175 18 H 3.453577 3.661988 2.309632 2.392633 1.073092 19 H 2.311110 4.457435 3.450643 4.420381 2.256024 20 H 5.812520 6.606863 5.810427 4.932036 3.054962 21 H 5.344451 5.646187 5.343055 4.106842 2.952662 22 O 4.629200 4.805005 4.002570 2.911436 1.410158 23 O 4.004146 5.327662 4.626828 4.449666 2.283666 16 17 18 19 20 16 C 0.000000 17 C 2.300090 0.000000 18 H 2.255766 3.244932 0.000000 19 H 1.072981 3.245133 2.842464 0.000000 20 H 3.054685 1.097100 3.852829 3.853198 0.000000 21 H 2.952721 1.097829 3.920002 3.919890 1.865302 22 O 2.283647 1.453615 2.064303 3.299017 2.075403 23 O 1.409924 1.453720 3.298696 2.064278 2.075489 21 22 23 21 H 0.000000 22 O 2.083350 0.000000 23 O 2.083298 2.329372 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9490976 1.0783636 0.9917193 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9755480828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= 0.005471 0.000001 -0.004296 Rot= 1.000000 -0.000005 -0.000502 -0.000008 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711278701846E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.06D-03 Max=3.40D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.97D-04 Max=8.11D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.37D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.40D-05 Max=5.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.89D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.41D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.02D-07 Max=6.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 42 RMS=1.14D-07 Max=9.49D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.15D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.73D-09 Max=1.27D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547619 -0.002591312 -0.000964304 2 6 -0.000555419 0.002590067 -0.000965456 3 6 -0.008138620 0.003113772 0.007031394 4 6 0.000333728 -0.000030459 0.000158225 5 6 0.000347337 0.000040685 0.000157121 6 6 -0.008216230 -0.003135489 0.007106917 7 1 -0.000205689 0.000069801 0.000090304 8 1 0.000524353 -0.000156948 -0.000255316 9 1 0.000523573 0.000157454 -0.000254023 10 1 -0.000119484 -0.000067069 -0.000230300 11 1 0.000262492 0.000025906 0.000064228 12 1 -0.000121145 0.000070588 -0.000230922 13 1 0.000248506 -0.000033456 0.000070489 14 1 -0.000194404 -0.000065549 0.000078291 15 6 0.007963034 0.002579709 -0.007729920 16 6 0.007898060 -0.002583181 -0.007671018 17 6 0.000642432 0.000006257 0.000357772 18 1 -0.000573475 -0.000097557 0.000960637 19 1 -0.000586598 0.000101554 0.000965326 20 1 0.000045768 0.000000487 0.000035383 21 1 0.000012449 -0.000001089 0.000019339 22 8 0.000221300 -0.000317850 0.000600331 23 8 0.000235650 0.000323679 0.000605503 ------------------------------------------------------------------- Cartesian Forces: Max 0.008216230 RMS 0.002777649 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 = 0.000016391 at pt 21 Maximum DWI gradient std dev = 0.028672237 at pt 22 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 0.25779 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639986 -0.712156 1.444188 2 6 0 -0.641315 0.716091 1.442573 3 6 0 -1.055815 1.365775 0.310381 4 6 0 -2.118685 0.769322 -0.578824 5 6 0 -2.116750 -0.772920 -0.577512 6 6 0 -1.052543 -1.365135 0.313059 7 1 0 -0.882735 2.433598 0.184272 8 1 0 -0.156232 1.247675 2.256199 9 1 0 -0.154302 -1.241055 2.259181 10 1 0 -3.098230 1.132083 -0.195914 11 1 0 -2.048538 1.155073 -1.612163 12 1 0 -3.095447 -1.137518 -0.194213 13 1 0 -2.045403 -1.160239 -1.610180 14 1 0 -0.878024 -2.433137 0.190011 15 6 0 0.610735 -0.688808 -0.982693 16 6 0 0.610443 0.686270 -0.984903 17 6 0 2.368275 0.001282 0.324758 18 1 0 0.231125 -1.429262 -1.658743 19 1 0 0.229064 1.424804 -1.661933 20 1 0 3.413640 0.001332 -0.008002 21 1 0 2.201079 0.002783 1.409745 22 8 0 1.712394 -1.164884 -0.244895 23 8 0 1.711248 1.165337 -0.248108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428248 0.000000 3 C 2.403379 1.369583 0.000000 4 C 2.910997 2.504296 1.508687 0.000000 5 C 2.504355 2.911151 2.547146 1.542243 0.000000 6 C 1.369686 2.403417 2.730914 2.547159 1.508765 7 H 3.397364 2.142764 1.089085 2.209005 3.519213 8 H 2.175848 1.086220 2.146952 3.481005 3.994540 9 H 1.086203 2.175879 3.377294 3.994332 3.480974 10 H 3.483406 2.982301 2.117169 1.112531 2.176684 11 H 3.848616 3.391812 2.173952 1.105221 2.189135 12 H 2.982378 3.483919 3.268209 2.176701 1.112519 13 H 3.391923 3.848555 3.323942 2.189126 1.105220 14 H 2.142755 3.397437 3.804975 3.519387 2.209039 15 C 2.730311 3.069737 2.944613 3.120735 2.758699 16 C 3.069145 2.731378 2.217184 2.760424 3.119741 17 C 3.288123 3.289087 3.685979 4.641030 4.639927 18 H 3.301705 3.870640 3.653204 3.394349 2.666901 19 H 3.869087 3.301180 2.354659 2.667341 3.392462 20 H 4.364607 4.365513 4.683919 5.614469 5.613289 21 H 2.929842 2.930716 3.697798 4.816882 4.816072 22 O 2.931152 3.453340 3.791510 4.304628 3.863497 23 O 3.452122 2.931685 2.829968 3.864529 4.303360 6 7 8 9 10 6 C 0.000000 7 H 3.804707 0.000000 8 H 3.377269 2.495416 0.000000 9 H 2.147004 4.282399 2.488732 0.000000 10 H 3.268025 2.597480 3.831654 4.508435 0.000000 11 H 3.324144 2.494173 4.307391 4.931213 1.762992 12 H 2.117213 4.218081 4.509173 3.831475 2.269603 13 H 2.174075 4.181808 4.931116 4.307523 2.891943 14 H 1.089140 4.866740 4.282346 2.495256 4.217706 15 C 2.214246 3.652627 3.850795 3.376390 4.206078 16 C 2.942531 2.578703 3.377530 3.850130 3.817789 17 C 3.683644 4.062630 3.414249 3.413032 5.606468 18 H 2.353703 4.422565 4.758446 3.941334 4.448029 19 H 3.650598 2.379545 3.941013 4.756985 3.647709 20 H 4.681570 4.940822 4.407262 4.406115 6.611986 21 H 3.695941 4.113461 2.796991 2.795800 5.651207 22 O 2.827771 4.457348 3.945589 3.124220 5.331093 23 O 3.789028 2.919621 3.125030 3.944299 4.809876 11 12 13 14 15 11 H 0.000000 12 H 2.891812 0.000000 13 H 2.315316 1.762972 0.000000 14 H 4.182485 2.596771 2.494740 0.000000 15 C 3.296645 3.815603 2.769668 2.575717 0.000000 16 C 2.771897 4.205355 3.294554 3.650569 1.375079 17 C 4.958945 5.605217 4.957184 4.059927 2.296649 18 H 3.446422 3.646374 2.292883 2.378206 1.072111 19 H 2.294058 4.446579 3.443592 4.420299 2.252642 20 H 5.808600 6.610587 5.806666 4.938038 3.046734 21 H 5.340313 5.650324 5.339024 4.111244 2.954869 22 O 4.625606 4.808186 3.998132 2.916825 1.408775 23 O 3.999592 5.330137 4.623415 4.454805 2.277848 16 17 18 19 20 16 C 0.000000 17 C 2.296604 0.000000 18 H 2.252425 3.247791 0.000000 19 H 1.072032 3.248012 2.854069 0.000000 20 H 3.046537 1.097049 3.860045 3.860477 0.000000 21 H 2.954931 1.097795 3.917537 3.917422 1.865559 22 O 2.277867 1.454176 2.064708 3.303748 2.076154 23 O 1.408596 1.454264 3.303422 2.064726 2.076222 21 22 23 21 H 0.000000 22 O 2.083289 0.000000 23 O 2.083253 2.330223 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9431949 1.0746439 0.9886657 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.7308501231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000081 0.000001 0.000200 Rot= 1.000000 0.000000 -0.000033 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.943868866034E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.46D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.65D-04 Max=7.87D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.95D-05 Max=4.80D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.20D-06 Max=9.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.22D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.44D-07 Max=5.44D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.32D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.68D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000813055 -0.003503354 -0.001248726 2 6 -0.000815271 0.003495359 -0.001261771 3 6 -0.012821527 0.004901930 0.010881291 4 6 0.000222807 -0.000010569 0.000394417 5 6 0.000209749 0.000014546 0.000410763 6 6 -0.012895274 -0.004919399 0.010954344 7 1 -0.000470945 0.000199183 0.000242916 8 1 0.000810702 -0.000216912 -0.000355130 9 1 0.000811272 0.000218271 -0.000354722 10 1 -0.000250083 -0.000119377 -0.000449708 11 1 0.000461572 0.000025087 0.000098776 12 1 -0.000252942 0.000121378 -0.000448592 13 1 0.000459676 -0.000026627 0.000101260 14 1 -0.000466693 -0.000197069 0.000239770 15 6 0.012526486 0.003628775 -0.012182077 16 6 0.012450105 -0.003630049 -0.012104898 17 6 0.001063503 0.000008747 0.000597962 18 1 -0.000828548 -0.000274436 0.001212826 19 1 -0.000828379 0.000273895 0.001214944 20 1 0.000084280 0.000000730 0.000059849 21 1 0.000030193 -0.000000774 0.000033977 22 8 0.000651589 -0.000526732 0.000977252 23 8 0.000660782 0.000537395 0.000985277 ------------------------------------------------------------------- Cartesian Forces: Max 0.012895274 RMS 0.004328062 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 = 0.000015887 at pt 45 Maximum DWI gradient std dev = 0.018818113 at pt 24 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51554 # 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 -0.640871 -0.715817 1.442862 2 6 0 -0.642202 0.719744 1.441233 3 6 0 -1.069440 1.370914 0.322011 4 6 0 -2.118627 0.769327 -0.578328 5 6 0 -2.116705 -0.772921 -0.576999 6 6 0 -1.066242 -1.370290 0.324762 7 1 0 -0.889728 2.436555 0.188142 8 1 0 -0.146016 1.245271 2.252181 9 1 0 -0.144077 -1.238633 2.255171 10 1 0 -3.101913 1.130570 -0.202134 11 1 0 -2.042397 1.155268 -1.611043 12 1 0 -3.099165 -1.135988 -0.200427 13 1 0 -2.039274 -1.160445 -1.609030 14 1 0 -0.884971 -2.436079 0.193851 15 6 0 0.624139 -0.684857 -0.995619 16 6 0 0.623772 0.682315 -0.997750 17 6 0 2.369428 0.001291 0.325401 18 1 0 0.220831 -1.434433 -1.646148 19 1 0 0.218777 1.429968 -1.649335 20 1 0 3.414808 0.001341 -0.007203 21 1 0 2.201505 0.002774 1.410225 22 8 0 1.713046 -1.165316 -0.244107 23 8 0 1.711906 1.165778 -0.247313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435562 0.000000 3 C 2.407162 1.363530 0.000000 4 C 2.911121 2.502182 1.507749 0.000000 5 C 2.502237 2.911266 2.549708 1.542250 0.000000 6 C 1.363607 2.407189 2.741207 2.549715 1.507812 7 H 3.402014 2.139847 1.088947 2.208464 3.520177 8 H 2.178473 1.086286 2.143375 3.482742 3.995119 9 H 1.086272 2.178500 3.376854 3.994930 3.482720 10 H 3.488823 2.986571 2.112685 1.113045 2.175876 11 H 3.845981 3.386239 2.174821 1.105107 2.189219 12 H 2.986663 3.489334 3.267611 2.175888 1.113037 13 H 3.386336 3.845910 3.328254 2.189216 1.105106 14 H 2.139840 3.402075 3.813614 3.520340 2.208500 15 C 2.747253 3.084602 2.971624 3.132339 2.774027 16 C 3.083939 2.748222 2.254529 2.775650 3.131287 17 C 3.290116 3.291075 3.701580 4.642116 4.641026 18 H 3.286475 3.862282 3.661751 3.386718 2.654195 19 H 3.860708 3.285926 2.355673 2.654611 3.384834 20 H 4.366410 4.367311 4.700276 5.615593 5.614427 21 H 2.931985 2.932861 3.708787 4.817207 4.816399 22 O 2.930672 3.455577 3.807254 4.305376 3.864166 23 O 3.454367 2.931205 2.846419 3.865194 4.304127 6 7 8 9 10 6 C 0.000000 7 H 3.813383 0.000000 8 H 3.376821 2.496502 0.000000 9 H 2.143409 4.282010 2.483906 0.000000 10 H 3.267396 2.598398 3.843715 4.516665 0.000000 11 H 3.328462 2.491467 4.304517 4.927676 1.763011 12 H 2.112700 4.218490 4.517385 3.843572 2.266560 13 H 2.174943 4.182068 4.927560 4.304642 2.890901 14 H 1.088992 4.872639 4.281952 2.496366 4.218129 15 C 2.251802 3.665555 3.855741 3.385921 4.220054 16 C 2.969574 2.602763 3.386967 3.855013 3.835969 17 C 3.699333 4.070804 3.404031 3.402813 5.611518 18 H 2.354815 4.425212 4.744719 3.923237 4.439036 19 H 3.659204 2.370300 3.922884 4.743233 3.634695 20 H 4.698019 4.949491 4.396777 4.395627 6.616707 21 H 3.706980 4.119769 2.786314 2.785099 5.656665 22 O 2.844304 4.464834 3.936813 3.114590 5.334480 23 O 3.804867 2.927968 3.115392 3.935517 4.814160 11 12 13 14 15 11 H 0.000000 12 H 2.890752 0.000000 13 H 2.315716 1.762990 0.000000 14 H 4.182708 2.597758 2.491995 0.000000 15 C 3.297760 3.833908 2.774208 2.599814 0.000000 16 C 2.776377 4.219266 3.295640 3.663414 1.367173 17 C 4.954359 5.610296 4.952607 4.068071 2.293889 18 H 3.439474 3.633394 2.276954 2.368901 1.071312 19 H 2.278121 4.437590 3.436664 4.422885 2.250366 20 H 5.803872 6.615339 5.801949 4.946670 3.039024 21 H 5.335448 5.655801 5.334153 4.117512 2.957871 22 O 4.621360 4.812499 3.992861 2.925122 1.407597 23 O 3.994329 5.333548 4.619192 4.462261 2.273334 16 17 18 19 20 16 C 0.000000 17 C 2.293869 0.000000 18 H 2.250201 3.250351 0.000000 19 H 1.071246 3.250538 2.864403 0.000000 20 H 3.038880 1.097016 3.866404 3.866805 0.000000 21 H 2.957932 1.097745 3.915360 3.915226 1.865800 22 O 2.273375 1.454700 2.065151 3.308021 2.076827 23 O 1.407454 1.454773 3.307739 2.065162 2.076882 21 22 23 21 H 0.000000 22 O 2.083229 0.000000 23 O 2.083199 2.331096 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9364963 1.0704917 0.9853154 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4377222372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000087 0.000000 0.000180 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124645693344E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.51D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.30D-04 Max=7.47D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.88D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.66D-05 Max=4.38D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.40D-06 Max=9.21D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=3.54D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 32 RMS=7.36D-08 Max=5.84D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.46D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.06D-09 Max=8.05D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000803202 -0.003335386 -0.000930859 2 6 -0.000803694 0.003328835 -0.000946509 3 6 -0.015241380 0.005894667 0.012382242 4 6 -0.000152435 0.000045464 0.000694320 5 6 -0.000168122 -0.000041413 0.000712331 6 6 -0.015319733 -0.005913851 0.012461346 7 1 -0.000779356 0.000312974 0.000451135 8 1 0.000914576 -0.000234119 -0.000388611 9 1 0.000915381 0.000235728 -0.000388174 10 1 -0.000373944 -0.000156681 -0.000648602 11 1 0.000622233 0.000012772 0.000128758 12 1 -0.000377346 0.000157987 -0.000648657 13 1 0.000621649 -0.000013463 0.000131617 14 1 -0.000776085 -0.000311833 0.000449386 15 6 0.014732446 0.003230302 -0.014548797 16 6 0.014652146 -0.003236486 -0.014464913 17 6 0.001359119 0.000010234 0.000760463 18 1 -0.000757764 -0.000307233 0.001160588 19 1 -0.000756562 0.000307602 0.001159761 20 1 0.000114281 0.000000878 0.000080116 21 1 0.000046853 -0.000000837 0.000044717 22 8 0.001160816 -0.000620693 0.001168263 23 8 0.001170121 0.000634552 0.001180080 ------------------------------------------------------------------- Cartesian Forces: Max 0.015319733 RMS 0.005055893 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 = 0.000010528 at pt 45 Maximum DWI gradient std dev = 0.010341007 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.77331 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641599 -0.718710 1.442073 2 6 0 -0.642931 0.722631 1.440430 3 6 0 -1.083344 1.376219 0.333288 4 6 0 -2.118958 0.769382 -0.577607 5 6 0 -2.117051 -0.772973 -0.576262 6 6 0 -1.080215 -1.375611 0.336110 7 1 0 -0.899348 2.440281 0.193920 8 1 0 -0.136229 1.242989 2.248335 9 1 0 -0.134279 -1.236333 2.251331 10 1 0 -3.106487 1.128908 -0.209714 11 1 0 -2.035280 1.155298 -1.609721 12 1 0 -3.103778 -1.134315 -0.208011 13 1 0 -2.032160 -1.160480 -1.607678 14 1 0 -0.894562 -2.439796 0.199616 15 6 0 0.637632 -0.681947 -1.008880 16 6 0 0.637194 0.679399 -1.010937 17 6 0 2.370703 0.001301 0.326108 18 1 0 0.213170 -1.438835 -1.635897 19 1 0 0.211134 1.434365 -1.639096 20 1 0 3.416146 0.001351 -0.006269 21 1 0 2.202051 0.002765 1.410756 22 8 0 1.713978 -1.165742 -0.243312 23 8 0 1.712844 1.166213 -0.246509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441342 0.000000 3 C 2.411072 1.359008 0.000000 4 C 2.911376 2.500662 1.506810 0.000000 5 C 2.500716 2.911513 2.552422 1.542357 0.000000 6 C 1.359065 2.411091 2.751833 2.552423 1.506859 7 H 3.406397 2.137722 1.088810 2.207850 3.521503 8 H 2.180302 1.086384 2.140603 3.484460 3.995761 9 H 1.086373 2.180328 3.377135 3.995589 3.484447 10 H 3.495392 2.992849 2.109294 1.113471 2.174970 11 H 3.842876 3.380718 2.174919 1.105076 2.189281 12 H 2.992964 3.495909 3.267712 2.174980 1.113466 13 H 3.380799 3.842789 3.332033 2.189281 1.105074 14 H 2.137716 3.406447 3.823019 3.521654 2.207887 15 C 2.764952 3.100290 2.999870 3.145018 2.789932 16 C 3.099561 2.765825 2.291888 2.791460 3.143914 17 C 3.292075 3.293026 3.717647 4.643674 4.642597 18 H 3.274617 3.855987 3.671944 3.381571 2.645020 19 H 3.854411 3.274060 2.359947 2.645427 3.379704 20 H 4.368235 4.369129 4.717094 5.617266 5.616114 21 H 2.933915 2.934793 3.720368 4.817926 4.817121 22 O 2.930717 3.457738 3.823486 4.306722 3.865476 23 O 3.456537 2.931246 2.863379 3.866498 4.305494 6 7 8 9 10 6 C 0.000000 7 H 3.822821 0.000000 8 H 3.377097 2.497294 0.000000 9 H 2.140623 4.282028 2.479325 0.000000 10 H 3.267464 2.598862 3.857130 4.526050 0.000000 11 H 3.332253 2.488904 4.301009 4.923558 1.763008 12 H 2.109289 4.218862 4.526760 3.857032 2.263226 13 H 2.175038 4.182643 4.923419 4.301123 2.889599 14 H 1.088846 4.880082 4.281965 2.497176 4.218508 15 C 2.289360 3.682029 3.861825 3.395905 4.235126 16 C 2.997849 2.629324 3.396862 3.861035 3.854759 17 C 3.715484 4.081584 3.394327 3.393105 5.617670 18 H 2.359164 4.430967 4.733025 3.907976 4.432542 19 H 3.669466 2.367484 3.907608 4.731528 3.625333 20 H 4.714924 4.961042 4.386829 4.385675 6.622501 21 H 3.718610 4.128056 2.776193 2.774954 5.663453 22 O 2.861344 4.474823 3.928556 3.105525 5.338860 23 O 3.821190 2.939519 3.106319 3.927251 4.819616 11 12 13 14 15 11 H 0.000000 12 H 2.889430 0.000000 13 H 2.315781 1.762985 0.000000 14 H 4.183257 2.598283 2.489395 0.000000 15 C 3.298627 3.852814 2.777650 2.626426 0.000000 16 C 2.779774 4.234280 3.296469 3.679822 1.361347 17 C 4.948922 5.616481 4.947168 4.078837 2.291846 18 H 3.433037 3.624050 2.262694 2.366030 1.070607 19 H 2.263872 4.431113 3.430244 4.428605 2.248966 20 H 5.798336 6.621167 5.796413 4.958204 3.031875 21 H 5.329783 5.662613 5.328473 4.125770 2.961567 22 O 4.616409 4.817988 3.986862 2.936644 1.406653 23 O 3.988346 5.337955 4.614254 4.472236 2.270019 16 17 18 19 20 16 C 0.000000 17 C 2.291846 0.000000 18 H 2.248842 3.252446 0.000000 19 H 1.070553 3.252605 2.873202 0.000000 20 H 3.031778 1.097007 3.871548 3.871919 0.000000 21 H 2.961622 1.097683 3.913561 3.913416 1.866009 22 O 2.270078 1.455168 2.065502 3.311692 2.077419 23 O 1.406542 1.455228 3.311450 2.065511 2.077464 21 22 23 21 H 0.000000 22 O 2.083162 0.000000 23 O 2.083138 2.331957 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291561 1.0659185 0.9816864 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0983145334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000091 0.000000 0.000152 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157786832951E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.54D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.01D-04 Max=7.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.70D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.42D-05 Max=4.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.65D-06 Max=8.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.43D-06 Max=1.49D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.72D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.19D-08 Max=5.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.85D-08 NDo= 72 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 -0.000714640 -0.002770737 -0.000520902 2 6 -0.000713132 0.002766287 -0.000537640 3 6 -0.016131837 0.006180430 0.012657337 4 6 -0.000630166 0.000100818 0.000971828 5 6 -0.000647883 -0.000097065 0.000990727 6 6 -0.016208736 -0.006200538 0.012735533 7 1 -0.001067330 0.000401755 0.000657474 8 1 0.000906308 -0.000226026 -0.000383447 9 1 0.000907226 0.000227746 -0.000383020 10 1 -0.000467204 -0.000171422 -0.000805327 11 1 0.000738501 -0.000006516 0.000154992 12 1 -0.000470904 0.000172263 -0.000806234 13 1 0.000738682 0.000006332 0.000157945 14 1 -0.001065292 -0.000401038 0.000656876 15 6 0.015478266 0.002466940 -0.015460054 16 6 0.015401502 -0.002476415 -0.015377964 17 6 0.001546447 0.000010557 0.000857708 18 1 -0.000542748 -0.000281847 0.000936060 19 1 -0.000540982 0.000282080 0.000934415 20 1 0.000136657 0.000001015 0.000098568 21 1 0.000059098 -0.000000843 0.000051747 22 8 0.001640339 -0.000623400 0.001199540 23 8 0.001647830 0.000639623 0.001213838 ------------------------------------------------------------------- Cartesian Forces: Max 0.016208736 RMS 0.005287922 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 = 0.000006415 at pt 34 Maximum DWI gradient std dev = 0.007210763 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.03110 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642217 -0.720972 1.441676 2 6 0 -0.643546 0.724890 1.440018 3 6 0 -1.097391 1.381496 0.344284 4 6 0 -2.119702 0.769477 -0.576672 5 6 0 -2.117811 -0.773065 -0.575311 6 6 0 -1.094327 -1.380905 0.347172 7 1 0 -0.911595 2.444678 0.201625 8 1 0 -0.127048 1.240872 2.244688 9 1 0 -0.125088 -1.234198 2.247691 10 1 0 -3.111821 1.127239 -0.218550 11 1 0 -2.027257 1.155132 -1.608178 12 1 0 -3.109152 -1.132640 -0.216858 13 1 0 -2.024133 -1.160315 -1.606105 14 1 0 -0.906794 -2.444187 0.207319 15 6 0 0.651155 -0.679842 -1.022326 16 6 0 0.650654 0.677285 -1.024313 17 6 0 2.372090 0.001310 0.326871 18 1 0 0.208289 -1.442465 -1.628277 19 1 0 0.206273 1.437989 -1.631492 20 1 0 3.417658 0.001362 -0.005160 21 1 0 2.202686 0.002756 1.411331 22 8 0 1.715186 -1.166139 -0.242549 23 8 0 1.714057 1.166621 -0.245737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445863 0.000000 3 C 2.414917 1.355632 0.000000 4 C 2.911723 2.499612 1.505937 0.000000 5 C 2.499665 2.911851 2.555199 1.542544 0.000000 6 C 1.355675 2.414931 2.762405 2.555196 1.505976 7 H 3.410518 2.136150 1.088682 2.207163 3.523132 8 H 2.181526 1.086509 2.138428 3.486109 3.996432 9 H 1.086500 2.181550 3.377896 3.996276 3.486105 10 H 3.503025 3.000852 2.106978 1.113798 2.174049 11 H 3.839233 3.375094 2.174396 1.105115 2.189283 12 H 3.000996 3.503551 3.268477 2.174058 1.113796 13 H 3.375157 3.839126 3.335217 2.189284 1.105113 14 H 2.136144 3.410557 3.832876 3.523270 2.207198 15 C 2.783130 3.116515 3.028886 3.158604 2.806365 16 C 3.115725 2.783909 2.329084 2.807802 3.157454 17 C 3.294014 3.294955 3.733968 4.645715 4.644653 18 H 3.266271 3.851946 3.683823 3.379069 2.639617 19 H 3.850378 3.265712 2.367788 2.640021 3.377224 20 H 4.370090 4.370974 4.734189 5.619518 5.618382 21 H 2.935673 2.936552 3.732294 4.819030 4.818229 22 O 2.931235 3.459862 3.839975 4.308667 3.867442 23 O 3.458670 2.931755 2.880718 3.868455 4.307460 6 7 8 9 10 6 C 0.000000 7 H 3.832710 0.000000 8 H 3.377856 2.497753 0.000000 9 H 2.138438 4.282418 2.475072 0.000000 10 H 3.268198 2.598690 3.871605 4.536442 0.000000 11 H 3.335452 2.486568 4.296827 4.918828 1.762987 12 H 2.106962 4.219194 4.537148 3.871558 2.259882 13 H 2.174510 4.183492 4.918662 4.296926 2.888127 14 H 1.088713 4.888871 4.282351 2.497650 4.218839 15 C 2.326741 3.701739 3.868866 3.406299 4.251069 16 C 3.026893 2.658425 3.407172 3.868017 3.874007 17 C 3.731887 4.094914 3.385296 3.384069 5.624810 18 H 2.367065 4.439884 4.723622 3.895850 4.428752 19 H 3.681418 2.371365 3.895475 4.722122 3.619768 20 H 4.732104 4.975438 4.377572 4.376413 6.629271 21 H 3.730582 4.138250 2.766780 2.765516 5.671416 22 O 2.878760 4.487235 3.920954 3.097182 5.344171 23 O 3.837767 2.954253 3.097966 3.919639 4.826115 11 12 13 14 15 11 H 0.000000 12 H 2.887935 0.000000 13 H 2.315450 1.762963 0.000000 14 H 4.184085 2.598166 2.487023 0.000000 15 C 3.299128 3.872172 2.780075 2.655588 0.000000 16 C 2.782165 4.250171 3.296929 3.699480 1.357129 17 C 4.942669 5.623656 4.940906 4.092167 2.290397 18 H 3.427183 3.618496 2.250291 2.369868 1.070000 19 H 2.251491 4.427343 3.424404 4.437503 2.248157 20 H 5.792060 6.627973 5.790130 4.972599 3.025261 21 H 5.323328 5.670604 5.321997 4.135945 2.965784 22 O 4.610762 4.824523 3.980179 2.951367 1.405951 23 O 3.981684 5.343293 4.608611 4.484647 2.267659 16 17 18 19 20 16 C 0.000000 17 C 2.290411 0.000000 18 H 2.248066 3.254094 0.000000 19 H 1.069958 3.254227 2.880456 0.000000 20 H 3.025204 1.097021 3.875461 3.875802 0.000000 21 H 2.965831 1.097613 3.912225 3.912074 1.866174 22 O 2.267730 1.455575 2.065753 3.314734 2.077937 23 O 1.405865 1.455623 3.314527 2.065761 2.077971 21 22 23 21 H 0.000000 22 O 2.083097 0.000000 23 O 2.083078 2.332763 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214287 1.0609797 0.9778313 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7214499039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000096 0.000000 0.000122 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191445532492E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.78D-04 Max=6.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.08D-04 Max=1.60D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=3.69D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.01D-06 Max=7.89D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.26D-06 Max=1.27D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.21D-07 Max=2.69D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 23 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.26D-09 Max=5.47D-08 NDo= 72 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 -0.000623203 -0.002158077 -0.000189181 2 6 -0.000619773 0.002155390 -0.000205742 3 6 -0.016080029 0.005969797 0.012311205 4 6 -0.001104689 0.000139029 0.001192848 5 6 -0.001123711 -0.000135767 0.001211924 6 6 -0.016151874 -0.005989318 0.012384364 7 1 -0.001304567 0.000457607 0.000833618 8 1 0.000834147 -0.000204219 -0.000356794 9 1 0.000835045 0.000205914 -0.000356352 10 1 -0.000523478 -0.000164326 -0.000912201 11 1 0.000812438 -0.000028079 0.000177872 12 1 -0.000527216 0.000164855 -0.000913602 13 1 0.000812978 0.000028235 0.000180853 14 1 -0.001303721 -0.000457291 0.000834007 15 6 0.015376518 0.001749638 -0.015432398 16 6 0.015307769 -0.001761602 -0.015356697 17 6 0.001650968 0.000010168 0.000906902 18 1 -0.000282770 -0.000231693 0.000647327 19 1 -0.000281001 0.000231825 0.000645522 20 1 0.000152583 0.000001121 0.000116253 21 1 0.000064647 -0.000000807 0.000055379 22 8 0.002037104 -0.000559977 0.001104406 23 8 0.002041836 0.000577578 0.001120487 ------------------------------------------------------------------- Cartesian Forces: Max 0.016151874 RMS 0.005232451 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 = 0.000003876 at pt 34 Maximum DWI gradient std dev = 0.005223902 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.28890 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642764 -0.722735 1.441553 2 6 0 -0.644090 0.726652 1.439880 3 6 0 -1.111484 1.386589 0.355054 4 6 0 -2.120861 0.769597 -0.575542 5 6 0 -2.118987 -0.773182 -0.574164 6 6 0 -1.108482 -1.386015 0.358004 7 1 0 -0.926355 2.449609 0.211176 8 1 0 -0.118607 1.238948 2.241273 9 1 0 -0.116638 -1.232256 2.244282 10 1 0 -3.117749 1.125702 -0.228476 11 1 0 -2.018433 1.154756 -1.606397 12 1 0 -3.115120 -1.131100 -0.226799 13 1 0 -2.015303 -1.159937 -1.604294 14 1 0 -0.921549 -2.449115 0.216877 15 6 0 0.664678 -0.678330 -1.035821 16 6 0 0.664120 0.675762 -1.037744 17 6 0 2.373580 0.001319 0.327684 18 1 0 0.206151 -1.445363 -1.623371 19 1 0 0.204154 1.440881 -1.626602 20 1 0 3.419345 0.001374 -0.003836 21 1 0 2.203357 0.002748 1.411939 22 8 0 1.716660 -1.166489 -0.241863 23 8 0 1.715533 1.166983 -0.245040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449388 0.000000 3 C 2.418559 1.353079 0.000000 4 C 2.912130 2.498925 1.505167 0.000000 5 C 2.498979 2.912250 2.557952 1.542781 0.000000 6 C 1.353111 2.418569 2.772607 2.557946 1.505199 7 H 3.414384 2.134940 1.088571 2.206402 3.524984 8 H 2.182314 1.086650 2.136685 3.487658 3.997108 9 H 1.086643 2.182335 3.378942 3.996966 3.487662 10 H 3.511591 3.010257 2.105627 1.114025 2.173197 11 H 3.835028 3.369258 2.173383 1.105215 2.189192 12 H 3.010433 3.512129 3.269842 2.173206 1.114024 13 H 3.369301 3.834897 3.337772 2.189194 1.105213 14 H 2.134933 3.414413 3.842889 3.525108 2.206435 15 C 2.801563 3.133040 3.058296 3.172944 2.823281 16 C 3.132196 2.802253 2.365995 2.824633 3.171755 17 C 3.295951 3.296880 3.750386 4.648233 4.647186 18 H 3.261381 3.850203 3.697334 3.379198 2.637978 19 H 3.848647 3.260821 2.379246 2.638379 3.377379 20 H 4.371981 4.372854 4.751425 5.622357 5.621240 21 H 2.937279 2.938157 3.744355 4.820477 4.819681 22 O 2.932182 3.461991 3.856542 4.311188 3.870052 23 O 3.460808 2.932689 2.898338 3.871055 4.310001 6 7 8 9 10 6 C 0.000000 7 H 3.842752 0.000000 8 H 3.378902 2.497889 0.000000 9 H 2.136689 4.283141 2.471207 0.000000 10 H 3.269532 2.597736 3.886815 4.547655 0.000000 11 H 3.338024 2.484522 4.291968 4.913490 1.762954 12 H 2.105606 4.219478 4.548362 3.886820 2.256804 13 H 2.173488 4.184562 4.913296 4.292050 2.886591 14 H 1.088596 4.898730 4.283071 2.497798 4.219117 15 C 2.363824 3.724297 3.876704 3.417069 4.267680 16 C 3.056330 2.689971 3.417864 3.875798 3.893571 17 C 3.748382 4.110629 3.377062 3.375831 5.632783 18 H 2.378577 4.451847 4.716616 3.886945 4.427688 19 H 3.694999 2.381808 3.886568 4.715115 3.617891 20 H 4.749421 4.992514 4.369121 4.367958 6.636880 21 H 3.742688 4.150187 2.758170 2.756883 5.680331 22 O 2.896456 4.501881 3.914115 3.089696 5.350312 23 O 3.854416 2.972008 3.090469 3.912789 4.833487 11 12 13 14 15 11 H 0.000000 12 H 2.886373 0.000000 13 H 2.314696 1.762930 0.000000 14 H 4.185137 2.597261 2.484943 0.000000 15 C 3.299219 3.891837 2.781619 2.687201 0.000000 16 C 2.783683 4.266736 3.296979 3.721999 1.354093 17 C 4.935673 5.631665 4.933897 4.107893 2.289413 18 H 3.421941 3.616630 2.239796 2.380281 1.069487 19 H 2.241020 4.426298 3.419172 4.449460 2.247701 20 H 5.785147 6.635620 5.783209 4.989687 3.019136 21 H 5.316106 5.679549 5.314752 4.147872 2.970342 22 O 4.604460 4.831934 3.972884 2.969128 1.405466 23 O 3.974411 5.349461 4.602310 4.499304 2.266012 16 17 18 19 20 16 C 0.000000 17 C 2.289437 0.000000 18 H 2.247636 3.255343 0.000000 19 H 1.069453 3.255455 2.886247 0.000000 20 H 3.019111 1.097056 3.878217 3.878531 0.000000 21 H 2.970378 1.097537 3.911390 3.911237 1.866294 22 O 2.266088 1.455920 2.065908 3.317161 2.078388 23 O 1.405400 1.455958 3.316985 2.065914 2.078413 21 22 23 21 H 0.000000 22 O 2.083039 0.000000 23 O 2.083026 2.333475 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9135313 1.0557294 0.9737979 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.3158215963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000100 0.000000 0.000093 Rot= 1.000000 0.000000 0.000029 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224299438423E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.62D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.60D-04 Max=6.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.02D-04 Max=1.53D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.05D-05 Max=3.42D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.46D-06 Max=7.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.12D-06 Max=1.07D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.96D-07 Max=2.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.79D-08 Max=2.14D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.69D-09 Max=3.94D-08 NDo= 72 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 -0.000553955 -0.001628035 0.000036405 2 6 -0.000548864 0.001626546 0.000020728 3 6 -0.015482926 0.005456738 0.011655828 4 6 -0.001517931 0.000155258 0.001346439 5 6 -0.001537491 -0.000152573 0.001365165 6 6 -0.015547896 -0.005474459 0.011721782 7 1 -0.001478307 0.000480969 0.000966190 8 1 0.000730498 -0.000175923 -0.000318738 9 1 0.000731245 0.000177489 -0.000318297 10 1 -0.000545455 -0.000141403 -0.000970488 11 1 0.000848397 -0.000048292 0.000197471 12 1 -0.000549001 0.000141712 -0.000972063 13 1 0.000849014 0.000048675 0.000200435 14 1 -0.001478507 -0.000481049 0.000967356 15 6 0.014805079 0.001197406 -0.014824412 16 6 0.014746534 -0.001210903 -0.014757771 17 6 0.001694012 0.000009351 0.000923128 18 1 -0.000035497 -0.000177643 0.000359335 19 1 -0.000033982 0.000177672 0.000357733 20 1 0.000163232 0.000001194 0.000133472 21 1 0.000062582 -0.000000749 0.000056206 22 8 0.002338840 -0.000456668 0.000918354 23 8 0.002340381 0.000474688 0.000935740 ------------------------------------------------------------------- Cartesian Forces: Max 0.015547896 RMS 0.005014688 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 = 0.000002338 at pt 34 Maximum DWI gradient std dev = 0.003917315 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 = 0.25781 NET REACTION COORDINATE UP TO THIS POINT = 1.54671 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643275 -0.724112 1.441619 2 6 0 -0.644596 0.728027 1.439932 3 6 0 -1.125567 1.391383 0.365636 4 6 0 -2.122422 0.769727 -0.574241 5 6 0 -2.120567 -0.773309 -0.572845 6 6 0 -1.122621 -1.390825 0.368644 7 1 0 -0.943422 2.454914 0.222413 8 1 0 -0.110996 1.237239 2.238120 9 1 0 -0.109018 -1.230531 2.241135 10 1 0 -3.124103 1.124405 -0.239292 11 1 0 -2.008943 1.154173 -1.604363 12 1 0 -3.121513 -1.129801 -0.237631 13 1 0 -2.005806 -1.159349 -1.602228 14 1 0 -0.938624 -2.454420 0.228130 15 6 0 0.678188 -0.677240 -1.049252 16 6 0 0.677580 0.674659 -1.051117 17 6 0 2.375164 0.001327 0.328544 18 1 0 0.206578 -1.447610 -1.621091 19 1 0 0.204598 1.443123 -1.624337 20 1 0 3.421209 0.001388 -0.002258 21 1 0 2.203998 0.002740 1.412572 22 8 0 1.718389 -1.166777 -0.241295 23 8 0 1.717262 1.167284 -0.244459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452140 0.000000 3 C 2.421913 1.351106 0.000000 4 C 2.912579 2.498520 1.504508 0.000000 5 C 2.498574 2.912692 2.560599 1.543038 0.000000 6 C 1.351131 2.421921 2.782212 2.560590 1.504534 7 H 3.418004 2.133961 1.088479 2.205573 3.526971 8 H 2.182804 1.086798 2.135254 3.489094 3.997775 9 H 1.086792 2.182824 3.380133 3.997645 3.489106 10 H 3.520935 3.020739 2.105080 1.114159 2.172479 11 H 3.830274 3.363149 2.171984 1.105363 2.188990 12 H 3.020948 3.521486 3.271713 2.172486 1.114158 13 H 3.363172 3.830120 3.339692 2.188993 1.105362 14 H 2.133952 3.418024 3.852799 3.527081 2.205602 15 C 2.820089 3.149694 3.087821 3.187910 2.840638 16 C 3.148802 2.820696 2.402545 2.841912 3.186688 17 C 3.297904 3.298822 3.766796 4.651209 4.650178 18 H 3.259738 3.850683 3.712355 3.381822 2.639906 19 H 3.849140 3.259178 2.394162 2.640301 3.380030 20 H 4.373918 4.374778 4.768711 5.625776 5.624678 21 H 2.938728 2.939605 3.756382 4.822199 4.821410 22 O 2.933532 3.464174 3.873065 4.314248 3.873283 23 O 3.463000 2.934023 2.916181 3.874272 4.313081 6 7 8 9 10 6 C 0.000000 7 H 3.852688 0.000000 8 H 3.380096 2.497747 0.000000 9 H 2.135253 4.284153 2.467772 0.000000 10 H 3.271375 2.595918 3.902450 4.559493 0.000000 11 H 3.339960 2.482815 4.286464 4.907583 1.762920 12 H 2.105059 4.219704 4.560202 3.902506 2.254208 13 H 2.172080 4.185793 4.907362 4.286526 2.885085 14 H 1.088500 4.909339 4.284083 2.497667 4.219335 15 C 2.400531 3.749285 3.885209 3.428188 4.284784 16 C 3.085883 2.723753 3.428911 3.884252 3.913327 17 C 3.764864 4.128482 3.369710 3.368477 5.641425 18 H 2.393542 4.466620 4.711982 3.881174 4.429228 19 H 3.710087 2.398366 3.880794 4.710483 3.619418 20 H 4.766783 5.012013 4.361546 4.360383 6.645183 21 H 3.754758 4.163639 2.750402 2.749094 5.689942 22 O 2.914372 4.518507 3.908125 3.083170 5.357168 23 O 3.871014 2.992524 3.083928 3.906788 4.841557 11 12 13 14 15 11 H 0.000000 12 H 2.884840 0.000000 13 H 2.313524 1.762895 0.000000 14 H 4.186353 2.595488 2.483203 0.000000 15 C 3.298923 3.911684 2.782451 2.721058 0.000000 16 C 2.784496 4.283801 3.296645 3.746962 1.351901 17 C 4.928039 5.640343 4.926251 4.125769 2.288777 18 H 3.417321 3.618170 2.231164 2.396826 1.069059 19 H 2.232410 4.427856 3.414562 4.464239 2.247431 20 H 5.777733 6.643960 5.775786 5.009213 3.013452 21 H 5.308160 5.689191 5.306780 4.161323 2.975070 22 O 4.597582 4.840045 3.965075 2.989666 1.405154 23 O 3.966624 5.356341 4.595431 4.515950 2.264869 16 17 18 19 20 16 C 0.000000 17 C 2.288806 0.000000 18 H 2.247385 3.256265 0.000000 19 H 1.069032 3.256359 2.890735 0.000000 20 H 3.013453 1.097105 3.879957 3.880248 0.000000 21 H 2.975095 1.097459 3.911050 3.910897 1.866372 22 O 2.264947 1.456206 2.065981 3.319027 2.078784 23 O 1.405103 1.456236 3.318878 2.065987 2.078801 21 22 23 21 H 0.000000 22 O 2.082993 0.000000 23 O 2.082985 2.334063 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9056323 1.0502154 0.9696248 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8890152689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000107 0.000000 0.000068 Rot= 1.000000 0.000000 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255623672898E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.66D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.46D-04 Max=5.97D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.72D-05 Max=1.48D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=3.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.00D-06 Max=6.43D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.01D-06 Max=9.34D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.83D-07 Max=1.93D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.73D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.86D-08 NDo= 72 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 -0.000511200 -0.001208833 0.000177472 2 6 -0.000504769 0.001208105 0.000163111 3 6 -0.014595078 0.004792515 0.010853251 4 6 -0.001845368 0.000151962 0.001434517 5 6 -0.001864749 -0.000149833 0.001452510 6 6 -0.014652532 -0.004807896 0.010911128 7 1 -0.001587205 0.000475998 0.001052065 8 1 0.000616320 -0.000145709 -0.000275800 9 1 0.000616835 0.000147073 -0.000275340 10 1 -0.000540357 -0.000110422 -0.000986629 11 1 0.000851832 -0.000064776 0.000213614 12 1 -0.000543561 0.000110575 -0.000988111 13 1 0.000852345 0.000065301 0.000216501 14 1 -0.001588271 -0.000476371 0.001053804 15 6 0.013986738 0.000806643 -0.013881244 16 6 0.013938744 -0.000820744 -0.013824882 17 6 0.001691631 0.000008375 0.000917659 18 1 0.000172151 -0.000129785 0.000107051 19 1 0.000173362 0.000129676 0.000105779 20 1 0.000169660 0.000001232 0.000150278 21 1 0.000053240 -0.000000687 0.000054874 22 8 0.002555909 -0.000338057 0.000675010 23 8 0.002554324 0.000355657 0.000693381 ------------------------------------------------------------------- Cartesian Forces: Max 0.014652532 RMS 0.004710743 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 = 0.000001392 at pt 34 Maximum DWI gradient std dev = 0.003063010 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80453 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643782 -0.725190 1.441819 2 6 0 -0.645096 0.729105 1.440119 3 6 0 -1.139609 1.395804 0.376053 4 6 0 -2.124366 0.769853 -0.572792 5 6 0 -2.122529 -0.773433 -0.571379 6 6 0 -1.136717 -1.395260 0.379115 7 1 0 -0.962536 2.460426 0.235132 8 1 0 -0.104254 1.235756 2.235252 9 1 0 -0.102271 -1.229033 2.238274 10 1 0 -3.130735 1.123412 -0.250791 11 1 0 -1.998941 1.153401 -1.602063 12 1 0 -3.128183 -1.128808 -0.249146 13 1 0 -1.995799 -1.158571 -1.599896 14 1 0 -0.957754 -2.459936 0.240872 15 6 0 0.691683 -0.676448 -1.062533 16 6 0 0.691032 0.673854 -1.064347 17 6 0 2.376833 0.001335 0.329449 18 1 0 0.209321 -1.449306 -1.621234 19 1 0 0.207356 1.444813 -1.624493 20 1 0 3.423249 0.001402 -0.000378 21 1 0 2.204533 0.002732 1.413217 22 8 0 1.720368 -1.166995 -0.240884 23 8 0 1.719238 1.167515 -0.244034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454296 0.000000 3 C 2.424937 1.349543 0.000000 4 C 2.913063 2.498341 1.503951 0.000000 5 C 2.498396 2.913169 2.563074 1.543288 0.000000 6 C 1.349563 2.424943 2.791068 2.563063 1.503972 7 H 3.421381 2.133128 1.088409 2.204683 3.529007 8 H 2.183103 1.086942 2.134056 3.490419 3.998431 9 H 1.086937 2.183121 3.381377 3.998313 3.490439 10 H 3.530891 3.032005 2.105164 1.114212 2.171930 11 H 3.825020 3.356753 2.170289 1.105550 2.188670 12 H 3.032246 3.531455 3.273983 2.171937 1.114211 13 H 3.356754 3.824841 3.340998 2.188674 1.105549 14 H 2.133119 3.421393 3.862393 3.529103 2.204709 15 C 2.838596 3.166358 3.117273 3.203399 2.858396 16 C 3.165427 2.839127 2.438691 2.859599 3.202153 17 C 3.299898 3.300802 3.783131 4.654616 4.653602 18 H 3.261047 3.853231 3.728729 3.386738 2.645095 19 H 3.851703 3.260484 2.412240 2.645482 3.384971 20 H 4.375913 4.376758 4.785993 5.629760 5.628682 21 H 2.939998 2.940872 3.768242 4.824113 4.823331 22 O 2.935283 3.466466 3.889475 4.317814 3.877108 23 O 3.465299 2.935753 2.934217 3.878080 4.316666 6 7 8 9 10 6 C 0.000000 7 H 3.862303 0.000000 8 H 3.381342 2.497388 0.000000 9 H 2.134053 4.285411 2.464792 0.000000 10 H 3.273622 2.593225 3.918242 4.571765 0.000000 11 H 3.341283 2.481478 4.280375 4.901177 1.762894 12 H 2.105147 4.219852 4.572477 3.918347 2.252222 13 H 2.170375 4.187135 4.900929 4.280416 2.883680 14 H 1.088427 4.920368 4.285342 2.497316 4.219474 15 C 2.436819 3.776289 3.894282 3.439628 4.302244 16 C 3.115363 2.759488 3.440286 3.893279 3.933177 17 C 3.781267 4.148182 3.363283 3.362050 5.650579 18 H 2.411667 4.483899 4.709605 3.878326 4.433167 19 H 3.726526 2.420397 3.877942 4.708109 3.623977 20 H 4.784138 5.033624 4.354876 4.353714 6.654045 21 H 3.766657 4.178333 2.743463 2.742136 5.699994 22 O 2.932480 4.536821 3.903038 3.077675 5.364631 23 O 3.887494 3.015482 3.078415 3.901691 4.850178 11 12 13 14 15 11 H 0.000000 12 H 2.883410 0.000000 13 H 2.311976 1.762869 0.000000 14 H 4.187682 2.592833 2.481837 0.000000 15 C 3.298318 3.931616 2.782761 2.756871 0.000000 16 C 2.784791 4.301227 3.296006 3.773955 1.350304 17 C 4.919897 5.649531 4.918095 4.145500 2.288391 18 H 3.413338 3.622745 2.224306 2.418859 1.068704 19 H 2.225572 4.431808 3.410587 4.481532 2.247248 20 H 5.769977 6.652858 5.768022 5.030862 3.008173 21 H 5.299542 5.699272 5.298138 4.176025 2.979822 22 O 4.590240 4.848708 3.956877 3.012660 1.404968 23 O 3.958446 5.363825 4.588086 4.534294 2.264069 16 17 18 19 20 16 C 0.000000 17 C 2.288422 0.000000 18 H 2.247216 3.256936 0.000000 19 H 1.068683 3.257015 2.894121 0.000000 20 H 3.008194 1.097165 3.880858 3.881127 0.000000 21 H 2.979835 1.097380 3.911161 3.911009 1.866419 22 O 2.264144 1.456441 2.065993 3.320409 2.079135 23 O 1.404928 1.456465 3.320283 2.065998 2.079144 21 22 23 21 H 0.000000 22 O 2.082962 0.000000 23 O 2.082957 2.334513 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978524 1.0444761 0.9653399 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4470845176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000115 0.000000 0.000049 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285040090420E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.69D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.35D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.79D-05 Max=2.97D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.61D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.21D-07 Max=8.44D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.73D-07 Max=1.68D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 16 RMS=2.71D-08 Max=2.25D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.85D-09 Max=4.05D-08 NDo= 72 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 -0.000493663 -0.000891091 0.000262455 2 6 -0.000486233 0.000890778 0.000249579 3 6 -0.013572621 0.004082133 0.009993003 4 6 -0.002083348 0.000134965 0.001465676 5 6 -0.002101941 -0.000133323 0.001482655 6 6 -0.013622694 -0.004094992 0.010042810 7 1 -0.001636429 0.000448647 0.001094318 8 1 0.000504511 -0.000116482 -0.000232401 9 1 0.000504746 0.000117608 -0.000231911 10 1 -0.000516470 -0.000078279 -0.000969171 11 1 0.000828748 -0.000076311 0.000226097 12 1 -0.000519252 0.000078324 -0.000970381 13 1 0.000829041 0.000076912 0.000228862 14 1 -0.001638153 -0.000449229 0.001096426 15 6 0.013050598 0.000540669 -0.012767729 16 6 0.013012513 -0.000554587 -0.012721804 17 6 0.001655542 0.000007385 0.000898265 18 1 0.000332030 -0.000091662 -0.000094771 19 1 0.000332962 0.000091416 -0.000095730 20 1 0.000172725 0.000001238 0.000166639 21 1 0.000037763 -0.000000627 0.000051928 22 8 0.002707026 -0.000223523 0.000403076 23 8 0.002702602 0.000240033 0.000422108 ------------------------------------------------------------------- Cartesian Forces: Max 0.013622694 RMS 0.004367304 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 = 0.000000798 at pt 34 Maximum DWI gradient std dev = 0.002546339 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06237 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644315 -0.726038 1.442122 2 6 0 -0.645620 0.729953 1.440409 3 6 0 -1.153601 1.399810 0.386323 4 6 0 -2.126667 0.769964 -0.571220 5 6 0 -2.124849 -0.773543 -0.569790 6 6 0 -1.150760 -1.399278 0.389434 7 1 0 -0.983400 2.465986 0.249108 8 1 0 -0.098384 1.234502 2.232683 9 1 0 -0.096400 -1.227766 2.235712 10 1 0 -3.137530 1.122741 -0.262774 11 1 0 -1.988591 1.152473 -1.599490 12 1 0 -3.135012 -1.128139 -0.261141 13 1 0 -1.985446 -1.157637 -1.597289 14 1 0 -0.978643 -2.465502 0.254877 15 6 0 0.705167 -0.675868 -1.075602 16 6 0 0.704480 0.673259 -1.077372 17 6 0 2.378578 0.001342 0.330398 18 1 0 0.214105 -1.450558 -1.623527 19 1 0 0.212152 1.446058 -1.626796 20 1 0 3.425467 0.001418 0.001851 21 1 0 2.204881 0.002725 1.413865 22 8 0 1.722599 -1.167144 -0.240664 23 8 0 1.721465 1.167676 -0.243799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455993 0.000000 3 C 2.427615 1.348277 0.000000 4 C 2.913578 2.498350 1.503479 0.000000 5 C 2.498405 2.913677 2.565333 1.543508 0.000000 6 C 1.348292 2.427620 2.799091 2.565319 1.503498 7 H 3.424511 2.132394 1.088360 2.203744 3.531012 8 H 2.183287 1.087077 2.133039 3.491647 3.999082 9 H 1.087073 2.183303 3.382613 3.998972 3.491671 10 H 3.541296 3.043801 2.105722 1.114197 2.171560 11 H 3.819330 3.350086 2.168371 1.105765 2.188238 12 H 3.044070 3.541870 3.276541 2.171567 1.114196 13 H 3.350065 3.819128 3.341738 2.188242 1.105765 14 H 2.132384 3.424517 3.871501 3.531095 2.203767 15 C 2.857018 3.182965 3.146534 3.219334 2.876521 16 C 3.182001 2.857482 2.474417 2.877661 3.218070 17 C 3.301954 3.302843 3.799359 4.658425 4.657429 18 H 3.264969 3.857649 3.746293 3.393712 2.653190 19 H 3.856138 3.264403 2.433119 2.653566 3.391970 20 H 4.377979 4.378808 4.803247 5.634293 5.633236 21 H 2.941057 2.941925 3.779827 4.826130 4.825354 22 O 2.937453 3.468926 3.905751 4.321863 3.881508 23 O 3.467766 2.937899 2.952447 3.882460 4.320733 6 7 8 9 10 6 C 0.000000 7 H 3.871430 0.000000 8 H 3.382582 2.496873 0.000000 9 H 2.133034 4.286860 2.462270 0.000000 10 H 3.276158 2.589711 3.933980 4.584298 0.000000 11 H 3.342037 2.480532 4.273775 4.894354 1.762882 12 H 2.105712 4.219896 4.585012 3.934129 2.250882 13 H 2.168447 4.188546 4.894080 4.273794 2.882421 14 H 1.088376 4.931493 4.286793 2.496808 4.219507 15 C 2.472673 3.804912 3.903838 3.451362 4.319954 16 C 3.144653 2.796847 3.451962 3.902798 3.953054 17 C 3.797558 4.169409 3.357784 3.356552 5.660109 18 H 2.432591 4.503343 4.709305 3.878115 4.439254 19 H 3.744149 2.447164 3.877727 4.707814 3.631178 20 H 4.801460 5.057009 4.349095 4.347939 6.663356 21 H 3.778280 4.193978 2.737292 2.735952 5.710246 22 O 2.950780 4.556527 3.898888 3.073251 5.372608 23 O 3.903833 3.040536 3.073967 3.897531 4.859239 11 12 13 14 15 11 H 0.000000 12 H 2.882126 0.000000 13 H 2.310113 1.762857 0.000000 14 H 4.189082 2.589352 2.480863 0.000000 15 C 3.297517 3.951565 2.782743 2.794311 0.000000 16 C 2.784759 4.318908 3.295178 3.802579 1.349129 17 C 4.911388 5.659092 4.909575 4.166768 2.288177 18 H 3.410017 3.629964 2.219126 2.445641 1.068414 19 H 2.220407 4.437906 3.407277 4.500998 2.247098 20 H 5.762052 6.662203 5.760090 5.054295 3.003274 21 H 5.290315 5.709550 5.288888 4.191685 2.984472 22 O 4.582572 4.857811 3.948433 3.037763 1.404864 23 O 3.950018 5.371819 4.580416 4.554036 2.263496 16 17 18 19 20 16 C 0.000000 17 C 2.288208 0.000000 18 H 2.247076 3.257420 0.000000 19 H 1.068397 3.257487 2.896619 0.000000 20 H 3.003309 1.097232 3.881100 3.881349 0.000000 21 H 2.984474 1.097302 3.911646 3.911496 1.866444 22 O 2.263566 1.456633 2.065960 3.321391 2.079449 23 O 1.404832 1.456652 3.321285 2.065964 2.079453 21 22 23 21 H 0.000000 22 O 2.082944 0.000000 23 O 2.082943 2.334823 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8902716 1.0385404 0.9609603 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.9945496356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000124 0.000000 0.000036 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312374360123E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.72D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.26D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.13D-05 Max=1.41D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.69D-05 Max=2.79D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=5.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=8.45D-07 Max=7.65D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=1.64D-07 Max=1.50D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 15 RMS=2.62D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=3.75D-08 NDo= 72 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 -0.000499457 -0.000655315 0.000313673 2 6 -0.000491365 0.000655189 0.000302288 3 6 -0.012507557 0.003391890 0.009126766 4 6 -0.002239482 0.000110820 0.001451965 5 6 -0.002256865 -0.000109560 0.001467752 6 6 -0.012550797 -0.003402373 0.009169013 7 1 -0.001634497 0.000405503 0.001099252 8 1 0.000402265 -0.000090046 -0.000191502 9 1 0.000402215 0.000090931 -0.000190967 10 1 -0.000481192 -0.000049689 -0.000926823 11 1 0.000785292 -0.000082605 0.000234808 12 1 -0.000483540 0.000049662 -0.000927664 13 1 0.000785313 0.000083231 0.000237406 14 1 -0.001636684 -0.000406193 0.001101556 15 6 0.012071407 0.000362575 -0.011592044 16 6 0.012042024 -0.000375717 -0.011555932 17 6 0.001594616 0.000006468 0.000870256 18 1 0.000445980 -0.000063337 -0.000244170 19 1 0.000446699 0.000062966 -0.000244899 20 1 0.000173121 0.000001224 0.000182489 21 1 0.000017703 -0.000000577 0.000047822 22 8 0.002810816 -0.000125466 0.000124812 23 8 0.002803984 0.000140418 0.000144145 ------------------------------------------------------------------- Cartesian Forces: Max 0.012550797 RMS 0.004012757 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 = 0.000000418 at pt 34 Maximum DWI gradient std dev = 0.002302437 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32021 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644907 -0.726708 1.442511 2 6 0 -0.646203 0.730623 1.440785 3 6 0 -1.167547 1.403382 0.396456 4 6 0 -2.129302 0.770053 -0.569548 5 6 0 -2.127504 -0.773630 -0.568100 6 6 0 -1.164752 -1.402863 0.399612 7 1 0 -1.005707 2.471447 0.264114 8 1 0 -0.093360 1.233468 2.230412 9 1 0 -0.091378 -1.226722 2.233450 10 1 0 -3.144402 1.122376 -0.275060 11 1 0 -1.978056 1.151428 -1.596639 12 1 0 -3.141915 -1.127776 -0.273435 13 1 0 -1.974913 -1.156584 -1.594405 14 1 0 -1.000981 -2.470970 0.269914 15 6 0 0.718644 -0.675438 -1.088416 16 6 0 0.717927 0.672814 -1.090149 17 6 0 2.380391 0.001349 0.331394 18 1 0 0.220660 -1.451464 -1.627674 19 1 0 0.218717 1.446957 -1.630952 20 1 0 3.427865 0.001435 0.004486 21 1 0 2.204959 0.002717 1.414506 22 8 0 1.725097 -1.167229 -0.240665 23 8 0 1.723956 1.167774 -0.243783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457332 0.000000 3 C 2.429952 1.347230 0.000000 4 C 2.914122 2.498515 1.503079 0.000000 5 C 2.498570 2.914215 2.567347 1.543685 0.000000 6 C 1.347242 2.429957 2.806248 2.567332 1.503095 7 H 3.427388 2.131729 1.088333 2.202771 3.532921 8 H 2.183411 1.087198 2.132168 3.492792 3.999732 9 H 1.087195 2.183425 3.383804 3.999631 3.492819 10 H 3.551990 3.055911 2.106622 1.114128 2.171358 11 H 3.813281 3.343180 2.166295 1.106001 2.187710 12 H 3.056203 3.552573 3.279276 2.171364 1.114126 13 H 3.343138 3.813056 3.341975 2.187715 1.106001 14 H 2.131719 3.427390 3.879996 3.532993 2.202790 15 C 2.875325 3.199480 3.175540 3.235655 2.894983 16 C 3.198492 2.875730 2.509729 2.896066 3.234380 17 C 3.304100 3.304975 3.815467 4.662610 4.661630 18 H 3.271164 3.863728 3.764886 3.402513 2.663837 19 H 3.862232 3.270595 2.456422 2.664201 3.400796 20 H 4.380135 4.380947 4.820467 5.639361 5.638325 21 H 2.941867 2.942730 3.791053 4.828157 4.827388 22 O 2.940078 3.471624 3.921907 4.326386 3.886472 23 O 3.470469 2.940497 2.970892 3.887403 4.325271 6 7 8 9 10 6 C 0.000000 7 H 3.879939 0.000000 8 H 3.383777 2.496257 0.000000 9 H 2.132163 4.288442 2.460192 0.000000 10 H 3.278876 2.585481 3.949505 4.596938 0.000000 11 H 3.342287 2.479982 4.266747 4.887201 1.762888 12 H 2.106619 4.219804 4.597653 3.949689 2.250154 13 H 2.166361 4.189995 4.886903 4.266743 2.881325 14 H 1.088346 4.942422 4.288379 2.496198 4.219406 15 C 2.508098 3.834788 3.913808 3.463357 4.337834 16 C 3.173689 2.835493 3.463906 3.912739 3.972916 17 C 3.813725 4.191845 3.353182 3.351957 5.669905 18 H 2.455935 4.524607 4.710870 3.880226 4.447231 19 H 3.762798 2.477915 3.879832 4.709386 3.640654 20 H 4.818745 5.081823 4.344154 4.343008 6.673031 21 H 3.789540 4.210274 2.731798 2.730449 5.720483 22 O 2.969293 4.577341 3.895684 3.069913 5.381031 23 O 3.920045 3.067341 3.070601 3.894319 4.868669 11 12 13 14 15 11 H 0.000000 12 H 2.881008 0.000000 13 H 2.308016 1.762863 0.000000 14 H 4.190521 2.585150 2.480290 0.000000 15 C 3.296653 3.971489 2.782584 2.833039 0.000000 16 C 2.784588 4.336765 3.294292 3.832467 1.348253 17 C 4.902658 5.668916 4.900835 4.189251 2.288079 18 H 3.407399 3.639457 2.215537 2.476417 1.068178 19 H 2.216828 4.445891 3.404670 4.522291 2.246961 20 H 5.754135 6.671909 5.752171 5.079165 2.998745 21 H 5.280544 5.719810 5.279096 4.208001 2.988920 22 O 4.574733 4.867282 3.939898 3.064626 1.404809 23 O 3.941495 5.380253 4.572576 4.574891 2.263070 16 17 18 19 20 16 C 0.000000 17 C 2.288107 0.000000 18 H 2.246946 3.257768 0.000000 19 H 1.068165 3.257824 2.898424 0.000000 20 H 2.998790 1.097302 3.880853 3.881086 0.000000 21 H 2.988911 1.097228 3.912408 3.912263 1.866456 22 O 2.263133 1.456790 2.065892 3.322055 2.079734 23 O 1.404783 1.456805 3.321966 2.065896 2.079733 21 22 23 21 H 0.000000 22 O 2.082938 0.000000 23 O 2.082941 2.335005 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8829388 1.0324281 0.9564938 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.5345659254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000135 0.000000 0.000030 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337574051755E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.75D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.62D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.93D-05 Max=1.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.61D-05 Max=2.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.02D-06 Max=4.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.79D-07 Max=6.93D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.55D-07 Max=1.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.49D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.42D-09 Max=3.59D-08 NDo= 72 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 -0.000526879 -0.000482283 0.000345849 2 6 -0.000518424 0.000482178 0.000335832 3 6 -0.011451580 0.002759527 0.008284277 4 6 -0.002326361 0.000085131 0.001406440 5 6 -0.002342289 -0.000084136 0.001420944 6 6 -0.011488727 -0.002767924 0.008319746 7 1 -0.001591262 0.000352895 0.001074364 8 1 0.000312833 -0.000067387 -0.000154831 9 1 0.000312519 0.000068051 -0.000154249 10 1 -0.000440284 -0.000026983 -0.000867355 11 1 0.000727358 -0.000084088 0.000239814 12 1 -0.000442233 0.000026918 -0.000867798 13 1 0.000727100 0.000084702 0.000242216 14 1 -0.001593735 -0.000353606 0.001076719 15 6 0.011092630 0.000243831 -0.010422687 16 6 0.011070573 -0.000255820 -0.010395292 17 6 0.001515927 0.000005657 0.000837372 18 1 0.000520364 -0.000043267 -0.000346290 19 1 0.000520940 0.000042805 -0.000346888 20 1 0.000171416 0.000001194 0.000197686 21 1 -0.000005271 -0.000000534 0.000042942 22 8 0.002882075 -0.000049606 -0.000144038 23 8 0.002873310 0.000062744 -0.000124775 ------------------------------------------------------------------- Cartesian Forces: Max 0.011488727 RMS 0.003663892 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 = 0.000000172 at pt 34 Maximum DWI gradient std dev = 0.002270144 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57807 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645596 -0.727238 1.442980 2 6 0 -0.646881 0.731153 1.441242 3 6 0 -1.181452 1.406525 0.406464 4 6 0 -2.132253 0.770117 -0.567792 5 6 0 -2.130474 -0.773693 -0.566326 6 6 0 -1.178701 -1.406015 0.409661 7 1 0 -1.029151 2.476684 0.279929 8 1 0 -0.089138 1.232640 2.228431 9 1 0 -0.087162 -1.225884 2.231478 10 1 0 -3.151297 1.122277 -0.287487 11 1 0 -1.967493 1.150309 -1.593509 12 1 0 -3.148839 -1.127679 -0.285865 13 1 0 -1.964355 -1.155457 -1.591241 14 1 0 -1.024464 -2.476217 0.285765 15 6 0 0.732121 -0.675115 -1.100952 16 6 0 0.731381 0.672477 -1.102655 17 6 0 2.382262 0.001356 0.332438 18 1 0 0.228743 -1.452110 -1.633384 19 1 0 0.226808 1.447595 -1.636671 20 1 0 3.430448 0.001453 0.007585 21 1 0 2.204684 0.002709 1.415130 22 8 0 1.727880 -1.167260 -0.240914 23 8 0 1.726730 1.167817 -0.244013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458392 0.000000 3 C 2.431965 1.346351 0.000000 4 C 2.914691 2.498813 1.502734 0.000000 5 C 2.498866 2.914779 2.569107 1.543812 0.000000 6 C 1.346361 2.431970 2.812543 2.569090 1.502749 7 H 3.430003 2.131117 1.088323 2.201780 3.534686 8 H 2.183506 1.087305 2.131419 3.493866 4.000386 9 H 1.087302 2.183519 3.384926 4.000291 3.493896 10 H 3.562830 3.068156 2.107760 1.114019 2.171297 11 H 3.806949 3.336079 2.164116 1.106249 2.187110 12 H 3.068466 3.563418 3.282090 2.171303 1.114016 13 H 3.336015 3.806703 3.341783 2.187115 1.106250 14 H 2.131106 3.430002 3.887788 3.534747 2.201796 15 C 2.893512 3.215896 3.204261 3.252321 2.913759 16 C 3.214891 2.893866 2.544640 2.914791 3.251041 17 C 3.306370 3.307228 3.831454 4.667147 4.666183 18 H 3.279317 3.871263 3.784365 3.412928 2.676708 19 H 3.869785 3.278745 2.481790 2.677059 3.411236 20 H 4.382406 4.383201 4.837660 5.644958 5.643942 21 H 2.942396 2.943253 3.801845 4.830105 4.829344 22 O 2.943213 3.474638 3.937979 4.331386 3.892002 23 O 3.473486 2.943601 2.989586 3.892909 4.330284 6 7 8 9 10 6 C 0.000000 7 H 3.887743 0.000000 8 H 3.384903 2.495582 0.000000 9 H 2.131413 4.290094 2.458527 0.000000 10 H 3.281678 2.580674 3.964698 4.609552 0.000000 11 H 3.342106 2.479823 4.259368 4.879802 1.762915 12 H 2.107764 4.219553 4.610266 3.964912 2.249957 13 H 2.164172 4.191459 4.879481 4.259343 2.880395 14 H 1.088334 4.952907 4.290035 2.495529 4.219146 15 C 2.543110 3.865585 3.924128 3.475581 4.355833 16 C 3.202443 2.875095 3.476084 3.923039 3.992744 17 C 3.829767 4.215181 3.349428 3.348213 5.679881 18 H 2.481341 4.547360 4.714079 3.884345 4.456857 19 H 3.782330 2.511934 3.883946 4.712605 3.652084 20 H 4.835999 5.107736 4.339985 4.338853 6.683014 21 H 3.800364 4.226929 2.726868 2.725514 5.730521 22 O 2.988053 4.599003 3.893422 3.067660 5.389853 23 O 3.936169 3.095566 3.068315 3.892052 4.878433 11 12 13 14 15 11 H 0.000000 12 H 2.880058 0.000000 13 H 2.305769 1.762889 0.000000 14 H 4.191976 2.580365 2.480112 0.000000 15 C 3.295862 3.991370 2.782463 2.872724 0.000000 16 C 2.784454 4.354745 3.293486 3.863285 1.347593 17 C 4.893847 5.678917 4.892018 4.212639 2.288053 18 H 3.405529 3.650906 2.213472 2.510468 1.067987 19 H 2.214769 4.455524 3.402813 4.545078 2.246827 20 H 5.746403 6.681921 5.744440 5.105141 2.994589 21 H 5.270290 5.729866 5.268824 4.224682 2.993084 22 O 4.566883 4.877086 3.931428 3.092920 1.404780 23 O 3.933030 5.389083 4.564727 4.596597 2.262738 16 17 18 19 20 16 C 0.000000 17 C 2.288079 0.000000 18 H 2.246817 3.258016 0.000000 19 H 1.067977 3.258064 2.899707 0.000000 20 H 2.994640 1.097371 3.880276 3.880491 0.000000 21 H 2.993067 1.097159 3.913346 3.913205 1.866463 22 O 2.262795 1.456919 2.065799 3.322472 2.079995 23 O 1.404758 1.456931 3.322398 2.065802 2.079991 21 22 23 21 H 0.000000 22 O 2.082943 0.000000 23 O 2.082948 2.335079 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8758802 1.0261518 0.9519412 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.0691598589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000146 0.000000 0.000029 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360660957793E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.78D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.53D-05 Max=2.48D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.79D-06 Max=4.34D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.22D-07 Max=6.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 60 RMS=1.47D-07 Max=1.30D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.37D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=3.51D-08 NDo= 72 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 -0.000573937 -0.000355849 0.000367976 2 6 -0.000565389 0.000355656 0.000359167 3 6 -0.010431913 0.002203328 0.007481438 4 6 -0.002357827 0.000061806 0.001341463 5 6 -0.002372224 -0.000060975 0.001354677 6 6 -0.010463756 -0.002209961 0.007511019 7 1 -0.001516669 0.000296341 0.001027077 8 1 0.000236854 -0.000048862 -0.000123091 9 1 0.000236317 0.000049329 -0.000122459 10 1 -0.000397790 -0.000010616 -0.000797147 11 1 0.000660221 -0.000081671 0.000241327 12 1 -0.000399387 0.000010537 -0.000797219 13 1 0.000659706 0.000082252 0.000243517 14 1 -0.001519279 -0.000297017 0.001029374 15 6 0.010139927 0.000164425 -0.009301039 16 6 0.010123793 -0.000175052 -0.009280960 17 6 0.001425394 0.000004967 0.000802302 18 1 0.000562859 -0.000029472 -0.000409366 19 1 0.000563356 0.000028952 -0.000409916 20 1 0.000168035 0.000001156 0.000212033 21 1 -0.000029591 -0.000000498 0.000037582 22 8 0.002930757 0.000003462 -0.000393275 23 8 0.002920544 0.000007763 -0.000374479 ------------------------------------------------------------------- Cartesian Forces: Max 0.010463756 RMS 0.003330192 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 = 0.000000013 at pt 33 Maximum DWI gradient std dev = 0.002386243 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 2.83593 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646425 -0.727658 1.443531 2 6 0 -0.647698 0.731573 1.441781 3 6 0 -1.195325 1.409252 0.416352 4 6 0 -2.135504 0.770156 -0.565959 5 6 0 -2.133744 -0.773731 -0.564476 6 6 0 -1.192615 -1.408751 0.419586 7 1 0 -1.053441 2.481600 0.296349 8 1 0 -0.085673 1.231995 2.226724 9 1 0 -0.083707 -1.225233 2.229784 10 1 0 -3.158183 1.122392 -0.299909 11 1 0 -1.957048 1.149155 -1.590100 12 1 0 -3.155750 -1.127797 -0.298285 13 1 0 -1.953919 -1.154295 -1.587799 14 1 0 -1.048796 -2.481142 0.302223 15 6 0 0.745605 -0.674870 -1.113194 16 6 0 0.744845 0.672219 -1.114873 17 6 0 2.384185 0.001363 0.333536 18 1 0 0.238141 -1.452563 -1.640396 19 1 0 0.236215 1.448038 -1.643693 20 1 0 3.433221 0.001472 0.011214 21 1 0 2.203977 0.002701 1.415729 22 8 0 1.730975 -1.167249 -0.241434 23 8 0 1.729814 1.167817 -0.244514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459233 0.000000 3 C 2.433675 1.345604 0.000000 4 C 2.915280 2.499215 1.502436 0.000000 5 C 2.499266 2.915363 2.570616 1.543889 0.000000 6 C 1.345612 2.433681 2.818006 2.570598 1.502449 7 H 3.432350 2.130548 1.088329 2.200789 3.536277 8 H 2.183592 1.087396 2.130774 3.494880 4.001041 9 H 1.087394 2.183603 3.385962 4.000953 3.494910 10 H 3.573681 3.080382 2.109058 1.113878 2.171349 11 H 3.800405 3.328825 2.161879 1.106504 2.186462 12 H 3.080705 3.574271 3.284904 2.171354 1.113875 13 H 3.328741 3.800140 3.341236 2.186468 1.106506 14 H 2.130538 3.432348 3.894826 3.536329 2.200803 15 C 2.911594 3.232225 3.232691 3.269305 2.932834 16 C 3.231211 2.911904 2.579173 2.933822 3.268024 17 C 3.308800 3.309642 3.847325 4.672015 4.671068 18 H 3.289156 3.880074 3.804606 3.424776 2.691515 19 H 3.878615 3.288582 2.508903 2.691855 3.423108 20 H 4.384824 4.385599 4.854835 5.651080 5.650085 21 H 2.942616 2.943464 3.812138 4.831891 4.831136 22 O 2.946927 3.478050 3.954021 4.336879 3.898111 23 O 3.476900 2.947281 3.008567 3.898993 4.335789 6 7 8 9 10 6 C 0.000000 7 H 3.894789 0.000000 8 H 3.385942 2.494882 0.000000 9 H 2.130768 4.291755 2.457230 0.000000 10 H 3.284481 2.575443 3.979473 4.622022 0.000000 11 H 3.341568 2.480041 4.251712 4.872231 1.762962 12 H 2.109069 4.219128 4.622733 3.979708 2.250191 13 H 2.161927 4.192923 4.871890 4.251666 2.879621 14 H 1.088339 4.962748 4.291701 2.494834 4.218713 15 C 2.577731 3.897009 3.934744 3.488002 4.373917 16 C 3.230906 2.915346 3.488465 3.933644 4.012537 17 C 3.845689 4.239131 3.346463 3.345263 5.689974 18 H 2.508488 4.571302 4.718721 3.890187 4.467921 19 H 3.802620 2.548573 3.889783 4.717260 3.665206 20 H 4.853232 5.134440 4.336507 4.335394 6.693270 21 H 3.810687 4.243668 2.722383 2.721030 5.740198 22 O 3.007100 4.621286 3.892093 3.066489 5.399050 23 O 3.952255 3.124911 3.067105 3.890719 4.888522 11 12 13 14 15 11 H 0.000000 12 H 2.879268 0.000000 13 H 2.303453 1.762937 0.000000 14 H 4.193431 2.575153 2.480314 0.000000 15 C 3.295275 4.011208 2.782540 2.913057 0.000000 16 C 2.784517 4.372816 3.292892 3.894739 1.347090 17 C 4.885090 5.689032 4.883259 4.236646 2.288069 18 H 3.404456 3.664046 2.212885 2.547146 1.067833 19 H 2.214183 4.466596 3.401757 4.569059 2.246697 20 H 5.739023 6.692203 5.737065 5.131913 2.990821 21 H 5.259609 5.739559 5.258129 4.241450 2.996899 22 O 4.559182 4.887215 3.923177 3.122340 1.404762 23 O 3.924780 5.398284 4.557028 4.618928 2.262469 16 17 18 19 20 16 C 0.000000 17 C 2.288093 0.000000 18 H 2.246691 3.258191 0.000000 19 H 1.067825 3.258232 2.900603 0.000000 20 H 2.990876 1.097437 3.879506 3.879706 0.000000 21 H 2.996876 1.097096 3.914358 3.914223 1.866469 22 O 2.262519 1.457027 2.065684 3.322705 2.080236 23 O 1.404744 1.457037 3.322644 2.065687 2.080229 21 22 23 21 H 0.000000 22 O 2.082956 0.000000 23 O 2.082962 2.335068 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8691057 1.0197185 0.9472974 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.5994745991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000158 0.000000 0.000032 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381702909235E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.69D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.60D-05 Max=1.33D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.47D-05 Max=2.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.59D-06 Max=3.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.72D-07 Max=5.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.39D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.25D-08 Max=1.97D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=3.44D-08 NDo= 72 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 -0.000637928 -0.000263623 0.000385276 2 6 -0.000629501 0.000263262 0.000377503 3 6 -0.009461631 0.001728983 0.006725675 4 6 -0.002346876 0.000042912 0.001267468 5 6 -0.002359772 -0.000042165 0.001279434 6 6 -0.009488924 -0.001734186 0.006750251 7 1 -0.001419905 0.000240243 0.000964016 8 1 0.000173377 -0.000034366 -0.000096199 9 1 0.000172673 0.000034671 -0.000095526 10 1 -0.000356320 0.000000139 -0.000721148 11 1 0.000588283 -0.000076501 0.000239661 12 1 -0.000357637 -0.000000208 -0.000720900 13 1 0.000587560 0.000077032 0.000241628 14 1 -0.001422537 -0.000240829 0.000966179 15 6 0.009228549 0.000111001 -0.008250507 16 6 0.009217057 -0.000120221 -0.008236325 17 6 0.001327968 0.000004390 0.000766880 18 1 0.000580819 -0.000020121 -0.000442138 19 1 0.000581283 0.000019573 -0.000442688 20 1 0.000163301 0.000001114 0.000225265 21 1 -0.000053904 -0.000000466 0.000031943 22 8 0.002962613 0.000036363 -0.000616871 23 8 0.002951453 -0.000026994 -0.000598879 ------------------------------------------------------------------- Cartesian Forces: Max 0.009488924 RMS 0.003016652 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002592123 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.09379 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647444 -0.727991 1.444170 2 6 0 -0.648705 0.731906 1.442409 3 6 0 -1.209168 1.411589 0.426121 4 6 0 -2.139046 0.770174 -0.564054 5 6 0 -2.137304 -0.773747 -0.562553 6 6 0 -1.206497 -1.411095 0.429389 7 1 0 -1.078302 2.486122 0.313185 8 1 0 -0.082924 1.231507 2.225280 9 1 0 -0.080972 -1.224740 2.228353 10 1 0 -3.165045 1.122673 -0.312195 11 1 0 -1.946854 1.148001 -1.586416 12 1 0 -3.162636 -1.128080 -0.310564 13 1 0 -1.943739 -1.153133 -1.584082 14 1 0 -1.073702 -2.485674 0.319098 15 6 0 0.759101 -0.674684 -1.125138 16 6 0 0.758326 0.672019 -1.126799 17 6 0 2.386152 0.001369 0.334692 18 1 0 0.248679 -1.452873 -1.648485 19 1 0 0.246762 1.448339 -1.651793 20 1 0 3.436191 0.001492 0.015440 21 1 0 2.202759 0.002693 1.416295 22 8 0 1.734416 -1.167209 -0.242249 23 8 0 1.733241 1.167786 -0.245309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459899 0.000000 3 C 2.435110 1.344965 0.000000 4 C 2.915876 2.499694 1.502176 0.000000 5 C 2.499743 2.915955 2.571887 1.543922 0.000000 6 C 1.344972 2.435116 2.822687 2.571869 1.502186 7 H 3.434427 2.130017 1.088348 2.199819 3.537676 8 H 2.183678 1.087473 2.130219 3.495833 4.001692 9 H 1.087471 2.183688 3.386901 4.001610 3.495862 10 H 3.584423 3.092459 2.110459 1.113716 2.171483 11 H 3.793714 3.321462 2.159621 1.106760 2.185791 12 H 3.092790 3.585012 3.287652 2.171488 1.113712 13 H 3.321360 3.793432 3.340405 2.185797 1.106762 14 H 2.130007 3.434425 3.901085 3.537720 2.199830 15 C 2.929600 3.248493 3.260831 3.286592 2.952199 16 C 3.247476 2.929872 2.613342 2.953148 3.285314 17 C 3.311437 3.312262 3.863082 4.677202 4.676271 18 H 3.300456 3.890011 3.825500 3.437901 2.708021 19 H 3.888573 3.299882 2.537480 2.708351 3.436260 20 H 4.387424 4.388179 4.872001 5.657734 5.656759 21 H 2.942505 2.943345 3.821869 4.833434 4.832686 22 O 2.951301 3.481950 3.970088 4.342892 3.904820 23 O 3.480801 2.951618 3.027875 3.905676 4.341810 6 7 8 9 10 6 C 0.000000 7 H 3.901056 0.000000 8 H 3.386884 2.494182 0.000000 9 H 2.130212 4.293371 2.456249 0.000000 10 H 3.287223 2.569940 3.993757 4.634246 0.000000 11 H 3.340744 2.480612 4.243847 4.864553 1.763029 12 H 2.110475 4.218527 4.634952 3.994007 2.250755 13 H 2.159661 4.194374 4.864193 4.243782 2.878989 14 H 1.088357 4.971802 4.293321 2.494138 4.218106 15 C 2.611978 3.928806 3.945614 3.500598 4.392071 16 C 3.259082 2.955965 3.501023 3.944510 4.032309 17 C 3.861496 4.263438 3.344234 3.343052 5.700138 18 H 2.537094 4.596163 4.724607 3.897510 4.480249 19 H 3.823564 2.587262 3.897102 4.723165 3.679811 20 H 4.870452 5.161655 4.333647 4.332558 6.703783 21 H 3.820446 4.260239 2.718232 2.716884 5.749379 22 O 3.026474 4.643998 3.891691 3.066401 5.408620 23 O 3.968363 3.155107 3.066973 3.890315 4.898951 11 12 13 14 15 11 H 0.000000 12 H 2.878623 0.000000 13 H 2.301137 1.763004 0.000000 14 H 4.194875 2.569665 2.480871 0.000000 15 C 3.295019 4.031019 2.782964 2.953756 0.000000 16 C 2.784925 4.390961 3.292635 3.926573 1.346704 17 C 4.876511 5.699215 4.874682 4.261012 2.288110 18 H 3.404228 3.678667 2.213750 2.585876 1.067709 19 H 2.215045 4.478931 3.401548 4.593963 2.246571 20 H 5.732155 6.702740 5.730207 5.159200 2.987464 21 H 5.248551 5.748752 5.247060 4.258053 3.000312 22 O 4.551783 4.897684 3.915295 3.152616 1.404747 23 O 3.916894 5.407853 4.549633 4.641687 2.262243 16 17 18 19 20 16 C 0.000000 17 C 2.288131 0.000000 18 H 2.246567 3.258313 0.000000 19 H 1.067703 3.258348 2.901215 0.000000 20 H 2.987520 1.097498 3.878667 3.878852 0.000000 21 H 3.000285 1.097041 3.915352 3.915224 1.866480 22 O 2.262286 1.457119 2.065555 3.322802 2.080458 23 O 1.404731 1.457128 3.322752 2.065557 2.080449 21 22 23 21 H 0.000000 22 O 2.082975 0.000000 23 O 2.082983 2.334997 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8626147 1.0131313 0.9425540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.1259967543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000170 0.000000 0.000040 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400796618358E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.82D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.20D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.47D-05 Max=1.31D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.42D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.43D-06 Max=3.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=6.27D-07 Max=5.27D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 59 RMS=1.31D-07 Max=1.22D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.14D-08 Max=1.92D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.88D-09 Max=3.37D-08 NDo= 72 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 -0.000715267 -0.000196359 0.000400772 2 6 -0.000707131 0.000195781 0.000393878 3 6 -0.008546139 0.001334596 0.006019428 4 6 -0.002304753 0.000029036 0.001192321 5 6 -0.002316255 -0.000028315 0.001203109 6 6 -0.008569571 -0.001338656 0.006039823 7 1 -0.001308954 0.000187769 0.000890726 8 1 0.000120693 -0.000023450 -0.000073563 9 1 0.000119877 0.000023627 -0.000072862 10 1 -0.000317394 0.000006503 -0.000643026 11 1 0.000514984 -0.000069709 0.000235158 12 1 -0.000318495 -0.000006546 -0.000642528 13 1 0.000514108 0.000070182 0.000236902 14 1 -0.001311522 -0.000188241 0.000892709 15 6 0.008367603 0.000074821 -0.007283071 16 6 0.008359636 -0.000082693 -0.007273426 17 6 0.001227712 0.000003909 0.000732175 18 1 0.000580559 -0.000013776 -0.000452445 19 1 0.000581019 0.000013226 -0.000453014 20 1 0.000157427 0.000001068 0.000237077 21 1 -0.000077104 -0.000000437 0.000026142 22 8 0.002980309 0.000053244 -0.000811592 23 8 0.002968657 -0.000045582 -0.000794693 ------------------------------------------------------------------- Cartesian Forces: Max 0.008569571 RMS 0.002725594 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002844805 at pt 36 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.35165 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648708 -0.728255 1.444909 2 6 0 -0.649955 0.732168 1.443137 3 6 0 -1.222975 1.413565 0.435765 4 6 0 -2.142875 0.770173 -0.562068 5 6 0 -2.141152 -0.773745 -0.560550 6 6 0 -1.220341 -1.413077 0.439065 7 1 0 -1.103479 2.490204 0.330260 8 1 0 -0.080865 1.231149 2.224090 9 1 0 -0.078930 -1.224380 2.227177 10 1 0 -3.171882 1.123074 -0.324220 11 1 0 -1.937038 1.146873 -1.582462 12 1 0 -3.169494 -1.128483 -0.322577 13 1 0 -1.933941 -1.151997 -1.580095 14 1 0 -1.098928 -2.489766 0.336212 15 6 0 0.772613 -0.674541 -1.136783 16 6 0 0.771827 0.671863 -1.138431 17 6 0 2.388158 0.001375 0.335913 18 1 0 0.260208 -1.453080 -1.657460 19 1 0 0.258300 1.448534 -1.660780 20 1 0 3.439363 0.001513 0.020335 21 1 0 2.200960 0.002685 1.416818 22 8 0 1.738235 -1.167150 -0.243380 23 8 0 1.737046 1.167736 -0.246419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460424 0.000000 3 C 2.436297 1.344415 0.000000 4 C 2.916466 2.500220 1.501945 0.000000 5 C 2.500265 2.916539 2.572939 1.543919 0.000000 6 C 1.344421 2.436304 2.826645 2.572920 1.501955 7 H 3.436238 2.129523 1.088376 2.198887 3.538880 8 H 2.183766 1.087536 2.129742 3.496722 4.002325 9 H 1.087535 2.183774 3.387735 4.002249 3.496750 10 H 3.594947 3.104267 2.111919 1.113538 2.171677 11 H 3.786935 3.314033 2.157372 1.107012 2.185117 12 H 3.104601 3.595531 3.290293 2.171681 1.113534 13 H 3.313914 3.786638 3.339352 2.185124 1.107014 14 H 2.129514 3.436236 3.906570 3.538917 2.198896 15 C 2.947571 3.264738 3.288688 3.304174 2.971853 16 C 3.263724 2.947811 2.647159 2.972767 3.302904 17 C 3.314331 3.315137 3.878728 4.682700 4.681784 18 H 3.313034 3.900950 3.846957 3.452179 2.726029 19 H 3.899536 3.312463 2.567275 2.726350 3.450565 20 H 4.390251 4.390985 4.889159 5.664928 5.663974 21 H 2.942052 2.942882 3.830977 4.834659 4.833918 22 O 2.956425 3.486431 3.986238 4.349459 3.912161 23 O 3.485282 2.956703 3.047545 3.912988 4.348384 6 7 8 9 10 6 C 0.000000 7 H 3.906546 0.000000 8 H 3.387721 2.493502 0.000000 9 H 2.129735 4.294896 2.455531 0.000000 10 H 3.289860 2.564309 4.007487 4.646130 0.000000 11 H 3.339696 2.481505 4.235838 4.856826 1.763117 12 H 2.111939 4.217762 4.646828 4.007746 2.251559 13 H 2.157405 4.195802 4.856449 4.235756 2.878483 14 H 1.088384 4.979976 4.294851 2.493461 4.217336 15 C 2.645865 3.960751 3.956709 3.513357 4.410297 16 C 3.286975 2.996696 3.513749 3.955609 4.052083 17 C 3.877188 4.287870 3.342698 3.341538 5.710344 18 H 2.566914 4.621706 4.731580 3.906114 4.493700 19 H 3.845069 2.627501 3.905702 4.730159 3.695737 20 H 4.887663 5.189128 4.331345 4.330283 6.714550 21 H 3.829580 4.276409 2.714321 2.712981 5.757944 22 O 3.046209 4.666974 3.892219 3.067412 5.418571 23 O 3.984548 3.185916 3.067937 3.890844 4.909748 11 12 13 14 15 11 H 0.000000 12 H 2.878108 0.000000 13 H 2.298873 1.763092 0.000000 14 H 4.196294 2.564046 2.481754 0.000000 15 C 3.295207 4.050827 2.783869 2.994566 0.000000 16 C 2.785812 4.409181 3.292828 3.958560 1.346405 17 C 4.868229 5.709438 4.866405 4.285505 2.288161 18 H 3.404889 3.694608 2.216061 2.626157 1.067608 19 H 2.217351 4.492391 3.402234 4.619552 2.246450 20 H 5.725950 6.713529 5.724016 5.186747 2.984548 21 H 5.237163 5.757326 5.235665 4.274258 3.003280 22 O 4.544830 4.908520 3.907930 3.183510 1.404727 23 O 3.909519 5.417800 4.542686 4.664711 2.262048 16 17 18 19 20 16 C 0.000000 17 C 2.288180 0.000000 18 H 2.246448 3.258397 0.000000 19 H 1.067603 3.258427 2.901617 0.000000 20 H 2.984603 1.097553 3.877869 3.878038 0.000000 21 H 3.003251 1.096996 3.916243 3.916123 1.866497 22 O 2.262085 1.457200 2.065416 3.322805 2.080662 23 O 1.404714 1.457208 3.322764 2.065418 2.080654 21 22 23 21 H 0.000000 22 O 2.082999 0.000000 23 O 2.083007 2.334888 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8563999 1.0063907 0.9377000 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.6487498404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000183 0.000000 0.000050 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.418056786047E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.76D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.35D-05 Max=1.29D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.37D-05 Max=2.12D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.29D-06 Max=3.38D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.88D-07 Max=5.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=2.06D-08 Max=1.86D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.82D-09 Max=3.30D-08 NDo= 72 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 -0.000801578 -0.000147271 0.000416309 2 6 -0.000793863 0.000146459 0.000410161 3 6 -0.007687077 0.001013930 0.005362596 4 6 -0.002240638 0.000019738 0.001121080 5 6 -0.002250882 -0.000019007 0.001130776 6 6 -0.007707254 -0.001017079 0.005379541 7 1 -0.001190391 0.000140966 0.000811638 8 1 0.000076882 -0.000015562 -0.000054371 9 1 0.000076007 0.000015638 -0.000053661 10 1 -0.000281857 0.000009752 -0.000565405 11 1 0.000442856 -0.000062241 0.000228159 12 1 -0.000282795 -0.000009759 -0.000564730 13 1 0.000441882 0.000062651 0.000229690 14 1 -0.001192837 -0.000141319 0.000813419 15 6 0.007562370 0.000050215 -0.006403556 16 6 0.007557001 -0.000056858 -0.006397262 17 6 0.001127847 0.000003508 0.000698569 18 1 0.000567171 -0.000009418 -0.000446695 19 1 0.000567631 0.000008886 -0.000447276 20 1 0.000150550 0.000001018 0.000247140 21 1 -0.000098321 -0.000000408 0.000020220 22 8 0.002984512 0.000058568 -0.000975963 23 8 0.002972785 -0.000052408 -0.000960379 ------------------------------------------------------------------- Cartesian Forces: Max 0.007707254 RMS 0.002457790 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003112794 at pt 36 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.60951 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650276 -0.728461 1.445764 2 6 0 -0.651509 0.732373 1.443980 3 6 0 -1.236734 1.415214 0.445273 4 6 0 -2.146991 0.770158 -0.559993 5 6 0 -2.145286 -0.773728 -0.558457 6 6 0 -1.234135 -1.414732 0.448602 7 1 0 -1.128734 2.493822 0.347406 8 1 0 -0.079489 1.230895 2.223157 9 1 0 -0.077574 -1.224124 2.226260 10 1 0 -3.178700 1.123559 -0.335864 11 1 0 -1.927722 1.145788 -1.578247 12 1 0 -3.176331 -1.128970 -0.334204 13 1 0 -1.924647 -1.150905 -1.575847 14 1 0 -1.124234 -2.493393 0.353397 15 6 0 0.786145 -0.674431 -1.148133 16 6 0 0.785351 0.671742 -1.149771 17 6 0 2.390198 0.001382 0.337207 18 1 0 0.272602 -1.453210 -1.667159 19 1 0 0.270705 1.448653 -1.670493 20 1 0 3.442744 0.001535 0.025964 21 1 0 2.198512 0.002676 1.417290 22 8 0 1.742470 -1.167083 -0.244847 23 8 0 1.741264 1.167676 -0.247865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460836 0.000000 3 C 2.437265 1.343941 0.000000 4 C 2.917032 2.500760 1.501741 0.000000 5 C 2.500801 2.917099 2.573793 1.543888 0.000000 6 C 1.343946 2.437272 2.829950 2.573774 1.501749 7 H 3.437793 2.129066 1.088410 2.198008 3.539894 8 H 2.183853 1.087588 2.129333 3.497537 4.002925 9 H 1.087586 2.183860 3.388462 4.002855 3.497562 10 H 3.605150 3.115697 2.113403 1.113351 2.171910 11 H 3.780122 3.306583 2.155154 1.107258 2.184456 12 H 3.116031 3.605727 3.292794 2.171913 1.113347 13 H 3.306450 3.779811 3.338131 2.184463 1.107260 14 H 2.129057 3.437791 3.911305 3.539925 2.198015 15 C 2.965556 3.281005 3.316263 3.322052 2.991800 16 C 3.279999 2.965769 2.680624 2.992683 3.320793 17 C 3.317536 3.318324 3.894257 4.688503 4.687603 18 H 3.326748 3.912792 3.868892 3.467508 2.745378 19 H 3.911405 3.326181 2.598068 2.745691 3.465922 20 H 4.393351 4.394064 4.906304 5.672677 5.671743 21 H 2.941252 2.942072 3.839400 4.835500 4.834765 22 O 2.962395 3.491590 4.002521 4.356618 3.920169 23 O 3.490441 2.962632 3.067602 3.920965 4.355547 6 7 8 9 10 6 C 0.000000 7 H 3.911285 0.000000 8 H 3.388450 2.492858 0.000000 9 H 2.129327 4.296296 2.455022 0.000000 10 H 3.292361 2.558679 4.020599 4.657583 0.000000 11 H 3.338480 2.482684 4.227752 4.849104 1.763223 12 H 2.113426 4.216855 4.658271 4.020861 2.252531 13 H 2.155181 4.197191 4.848712 4.227654 2.878088 14 H 1.088417 4.987221 4.296256 2.492821 4.216426 15 C 2.679392 3.992647 3.968020 3.526287 4.428605 16 C 3.314588 3.037308 3.526648 3.966930 4.071890 17 C 3.892760 4.312221 3.341836 3.340702 5.720571 18 H 2.597727 4.647718 4.739509 3.915842 4.508167 19 H 3.867051 2.668843 3.915427 4.738114 3.712858 20 H 4.904859 5.216630 4.329562 4.328532 6.725577 21 H 3.838029 4.291972 2.710578 2.709251 5.765790 22 O 3.066330 4.690075 3.893697 3.069558 5.428926 23 O 4.000862 3.217126 3.070031 3.892323 4.920949 11 12 13 14 15 11 H 0.000000 12 H 2.877706 0.000000 13 H 2.296696 1.763199 0.000000 14 H 4.197676 2.558427 2.482925 0.000000 15 C 3.295948 4.070664 2.785384 3.035254 0.000000 16 C 2.787307 4.427487 3.293580 3.990502 1.346173 17 C 4.860357 5.719679 4.858542 4.309918 2.288218 18 H 3.406483 3.711744 2.219827 2.667543 1.067526 19 H 2.221108 4.506869 3.403855 4.645612 2.246336 20 H 5.720553 6.724576 5.718637 5.214324 2.982105 21 H 5.225491 5.765179 5.223988 4.289856 3.005768 22 O 4.538462 4.919760 3.901227 3.214807 1.404702 23 O 3.902801 5.428147 4.536326 4.687859 2.261878 16 17 18 19 20 16 C 0.000000 17 C 2.288235 0.000000 18 H 2.246335 3.258455 0.000000 19 H 1.067523 3.258482 2.901865 0.000000 20 H 2.982158 1.097600 3.877209 3.877364 0.000000 21 H 3.005739 1.096961 3.916957 3.916847 1.866521 22 O 2.261910 1.457274 2.065273 3.322745 2.080851 23 O 1.404690 1.457281 3.322711 2.065275 2.080842 21 22 23 21 H 0.000000 22 O 2.083028 0.000000 23 O 2.083037 2.334761 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504496 0.9994958 0.9327239 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.1674524065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000197 0.000000 0.000064 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433608832925E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.25D-05 Max=1.27D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.33D-05 Max=2.02D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.20D-06 Max=3.14D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.53D-07 Max=5.06D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.98D-08 Max=1.80D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.77D-09 Max=3.24D-08 NDo= 72 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 -0.000892034 -0.000111421 0.000433050 2 6 -0.000884830 0.000110383 0.000427560 3 6 -0.006884533 0.000758506 0.004754031 4 6 -0.002161741 0.000014077 0.001056305 5 6 -0.002170874 -0.000013322 0.001064993 6 6 -0.006901974 -0.000760940 0.004768154 7 1 -0.001069393 0.000100939 0.000730188 8 1 0.000040205 -0.000010092 -0.000037802 9 1 0.000039318 0.000010094 -0.000037102 10 1 -0.000250083 0.000010961 -0.000490136 11 1 0.000373669 -0.000054767 0.000218973 12 1 -0.000250905 -0.000010926 -0.000489349 13 1 0.000372648 0.000055112 0.000220302 14 1 -0.001071680 -0.000101176 0.000731761 15 6 0.006815624 0.000033461 -0.005612320 16 6 0.006812106 -0.000039022 -0.005608394 17 6 0.001030858 0.000003164 0.000665857 18 1 0.000544601 -0.000006373 -0.000429848 19 1 0.000545053 0.000005871 -0.000430419 20 1 0.000142747 0.000000965 0.000255117 21 1 -0.000116890 -0.000000379 0.000014156 22 8 0.002974782 0.000056404 -0.001109597 23 8 0.002963325 -0.000051522 -0.001095480 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901974 RMS 0.002213127 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003372675 at pt 36 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 = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 3.86737 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652208 -0.728622 1.446754 2 6 0 -0.653426 0.732533 1.444960 3 6 0 -1.250419 1.416574 0.454624 4 6 0 -2.151398 0.770133 -0.557811 5 6 0 -2.149712 -0.773702 -0.556259 6 6 0 -1.247855 -1.416096 0.457980 7 1 0 -1.153842 2.496972 0.364459 8 1 0 -0.078810 1.230720 2.222496 9 1 0 -0.076917 -1.223949 2.225616 10 1 0 -3.185511 1.124099 -0.347005 11 1 0 -1.919027 1.144756 -1.573785 12 1 0 -3.183161 -1.129510 -0.345324 13 1 0 -1.915976 -1.149866 -1.571353 14 1 0 -1.149395 -2.496549 0.370489 15 6 0 0.799700 -0.674346 -1.159193 16 6 0 0.798900 0.671646 -1.160824 17 6 0 2.392269 0.001388 0.338578 18 1 0 0.285752 -1.453283 -1.677442 19 1 0 0.283866 1.448715 -1.680790 20 1 0 3.446337 0.001559 0.032391 21 1 0 2.195356 0.002667 1.417697 22 8 0 1.747154 -1.167014 -0.246667 23 8 0 1.745931 1.167615 -0.249664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461157 0.000000 3 C 2.438041 1.343532 0.000000 4 C 2.917554 2.501284 1.501557 0.000000 5 C 2.501321 2.917616 2.574474 1.543837 0.000000 6 C 1.343536 2.438048 2.832673 2.574455 1.501564 7 H 3.439107 2.128648 1.088447 2.197196 3.540732 8 H 2.183937 1.087629 2.128986 3.498266 4.003475 9 H 1.087628 2.183944 3.389083 4.003411 3.498289 10 H 3.614937 3.126646 2.114883 1.113158 2.172169 11 H 3.773332 3.299165 2.152989 1.107494 2.183817 12 H 3.126976 3.615505 3.295140 2.172171 1.113153 13 H 3.299019 3.773009 3.336789 2.183824 1.107496 14 H 2.128640 3.439105 3.915331 3.540758 2.197202 15 C 2.983612 3.297347 3.343552 3.340234 3.012048 16 C 3.296351 2.983801 2.713724 3.012903 3.338988 17 C 3.321116 3.321884 3.909654 4.694613 4.693728 18 H 3.341482 3.925460 3.891221 3.483799 2.765930 19 H 3.924101 3.340920 2.629650 2.766237 3.482242 20 H 4.396778 4.397469 4.923420 5.680993 5.680079 21 H 2.940111 2.940920 3.847078 4.835898 4.835169 22 O 2.969310 3.497523 4.018977 4.364408 3.928881 23 O 3.496372 2.969505 3.088060 3.929646 4.363340 6 7 8 9 10 6 C 0.000000 7 H 3.915314 0.000000 8 H 3.389073 2.492266 0.000000 9 H 2.128979 4.297549 2.454672 0.000000 10 H 3.294708 2.553162 4.033025 4.668519 0.000000 11 H 3.337140 2.484106 4.219660 4.841444 1.763349 12 H 2.114909 4.215838 4.669195 4.033287 2.253611 13 H 2.153011 4.198528 4.841039 4.219550 2.877788 14 H 1.088452 4.993527 4.297513 2.492231 4.215408 15 C 2.712549 4.024313 3.979557 3.539414 4.447017 16 C 3.341916 3.077581 3.539745 3.978481 4.091766 17 C 3.908199 4.336302 3.341651 3.340545 5.730806 18 H 2.629327 4.674003 4.748293 3.926574 4.523564 19 H 3.889428 2.710884 3.926156 4.746927 3.731077 20 H 4.922023 5.243949 4.328285 4.327288 6.736872 21 H 3.845731 4.306739 2.706963 2.705651 5.772826 22 O 3.086851 4.713178 3.896156 3.072891 5.439711 23 O 4.017347 3.248541 3.073310 3.894787 4.932594 11 12 13 14 15 11 H 0.000000 12 H 2.877401 0.000000 13 H 2.294626 1.763326 0.000000 14 H 4.199005 2.552918 2.484341 0.000000 15 C 3.297347 4.090567 2.787633 3.075601 0.000000 16 C 2.789534 4.445899 3.294995 4.022218 1.345993 17 C 4.853009 5.729928 4.851206 4.334062 2.288276 18 H 3.409047 3.729977 2.225068 2.709626 1.067459 19 H 2.226337 4.522277 3.406451 4.671948 2.246227 20 H 5.716102 6.735891 5.714208 5.241718 2.980168 21 H 5.213586 5.772220 5.212083 4.304659 3.007750 22 O 4.532814 4.931445 3.895332 3.246312 1.404669 23 O 3.896888 5.438922 4.530689 4.711008 2.261728 16 17 18 19 20 16 C 0.000000 17 C 2.288291 0.000000 18 H 2.246227 3.258499 0.000000 19 H 1.067456 3.258523 2.902001 0.000000 20 H 2.980218 1.097638 3.876775 3.876916 0.000000 21 H 3.007722 1.096938 3.917431 3.917330 1.866554 22 O 2.261756 1.457343 2.065130 3.322644 2.081023 23 O 1.404658 1.457349 3.322616 2.065133 2.081015 21 22 23 21 H 0.000000 22 O 2.083062 0.000000 23 O 2.083069 2.334631 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8447493 0.9924459 0.9276143 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.6816503296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000212 0.000000 0.000081 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447583803436E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.86D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.19D-04 Max=5.80D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.15D-05 Max=1.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.29D-05 Max=1.93D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.13D-06 Max=2.93D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.23D-07 Max=4.94D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-07 Max=1.06D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.93D-08 Max=1.74D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.73D-09 Max=3.18D-08 NDo= 72 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 -0.000981705 -0.000085105 0.000451724 2 6 -0.000975072 0.000083875 0.000446816 3 6 -0.006138165 0.000558962 0.004192370 4 6 -0.002073465 0.000011005 0.000998518 5 6 -0.002081618 -0.000010224 0.001006276 6 6 -0.006153306 -0.000560834 0.004204195 7 1 -0.000949875 0.000068053 0.000648996 8 1 0.000009297 -0.000006462 -0.000023186 9 1 0.000008430 0.000006410 -0.000022517 10 1 -0.000222194 0.000010934 -0.000418520 11 1 0.000308604 -0.000047684 0.000207902 12 1 -0.000222928 -0.000010855 -0.000417680 13 1 0.000307575 0.000047963 0.000209048 14 1 -0.000951984 -0.000068193 0.000650369 15 6 0.006128365 0.000022080 -0.004906864 16 6 0.006126088 -0.000026710 -0.004904506 17 6 0.000938615 0.000002863 0.000633399 18 1 0.000515850 -0.000004203 -0.000405646 19 1 0.000516276 0.000003740 -0.000406182 20 1 0.000134061 0.000000910 0.000260689 21 1 -0.000132315 -0.000000352 0.000007898 22 8 0.002950182 0.000050070 -0.001212831 23 8 0.002939284 -0.000046244 -0.001200269 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153306 RMS 0.001990966 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003604524 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 4.12522 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654567 -0.728747 1.447905 2 6 0 -0.655770 0.732655 1.446099 3 6 0 -1.263999 1.417678 0.463791 4 6 0 -2.156104 0.770103 -0.555506 5 6 0 -2.154436 -0.773670 -0.553937 6 6 0 -1.261468 -1.417205 0.467172 7 1 0 -1.178588 2.499662 0.381256 8 1 0 -0.078855 1.230601 2.222132 9 1 0 -0.076986 -1.223832 2.225270 10 1 0 -3.192332 1.124672 -0.357521 11 1 0 -1.911072 1.143783 -1.569095 12 1 0 -3.190001 -1.130080 -0.355817 13 1 0 -1.908048 -1.148886 -1.566631 14 1 0 -1.174195 -2.499247 0.387324 15 6 0 0.813279 -0.674280 -1.169971 16 6 0 0.812475 0.671570 -1.171598 17 6 0 2.394369 0.001394 0.340030 18 1 0 0.299557 -1.453315 -1.688182 19 1 0 0.297682 1.448736 -1.691546 20 1 0 3.450140 0.001584 0.039666 21 1 0 2.191448 0.002658 1.418025 22 8 0 1.752319 -1.166950 -0.248853 23 8 0 1.751078 1.167557 -0.251829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461404 0.000000 3 C 2.438654 1.343179 0.000000 4 C 2.918017 2.501765 1.501390 0.000000 5 C 2.501798 2.918074 2.575005 1.543774 0.000000 6 C 1.343183 2.438661 2.834886 2.574987 1.501396 7 H 3.440199 2.128272 1.088483 2.196460 3.541407 8 H 2.184014 1.087662 2.128691 3.498899 4.003959 9 H 1.087661 2.184019 3.389600 4.003901 3.498919 10 H 3.624221 3.137016 2.116336 1.112963 2.172443 11 H 3.766624 3.291839 2.150894 1.107718 2.183207 12 H 3.137341 3.624777 3.297320 2.172445 1.112958 13 H 3.291681 3.766291 3.335366 2.183215 1.107721 14 H 2.128265 3.440197 3.918701 3.541429 2.196465 15 C 3.001801 3.313819 3.370542 3.358727 3.032607 16 C 3.312838 3.001969 2.746437 3.033437 3.357496 17 C 3.325132 3.325881 3.924899 4.701032 4.700162 18 H 3.357141 3.938888 3.913860 3.500974 2.787564 19 H 3.937558 3.356585 2.661820 2.787866 3.499446 20 H 4.400584 4.401252 4.940477 5.689888 5.688993 21 H 2.938647 2.939445 3.853954 4.835805 4.835083 22 O 2.977265 3.504320 4.035634 4.372869 3.938335 23 O 3.503169 2.977418 3.108916 3.939068 4.371803 6 7 8 9 10 6 C 0.000000 7 H 3.918686 0.000000 8 H 3.389592 2.491737 0.000000 9 H 2.128685 4.298642 2.454436 0.000000 10 H 3.296891 2.547854 4.044696 4.678853 0.000000 11 H 3.335719 2.485722 4.211645 4.833909 1.763492 12 H 2.116363 4.214747 4.679516 4.044955 2.254754 13 H 2.150911 4.199796 4.833491 4.211523 2.877569 14 H 1.088488 4.998915 4.298610 2.491705 4.214316 15 C 2.745314 4.055583 3.991345 3.552779 4.465560 16 C 3.368945 3.117308 3.553081 3.990289 4.111752 17 C 3.923485 4.359939 3.342169 3.341093 5.741042 18 H 2.661514 4.700375 4.757852 3.938218 4.539821 19 H 3.912113 2.753240 3.937796 4.756516 3.750312 20 H 4.939127 5.270883 4.327522 4.326561 6.748446 21 H 3.852631 4.320540 2.703462 2.702169 5.778977 22 O 3.107770 4.736170 3.899643 3.077479 5.450956 23 O 4.034029 3.279976 3.077842 3.898279 4.944726 11 12 13 14 15 11 H 0.000000 12 H 2.877179 0.000000 13 H 2.292672 1.763471 0.000000 14 H 4.200264 2.547617 2.485951 0.000000 15 C 3.299506 4.110578 2.790737 3.115400 0.000000 16 C 2.792614 4.464444 3.297175 4.053538 1.345852 17 C 4.846300 5.740177 4.844513 4.357762 2.288337 18 H 3.412620 3.749226 2.231810 2.752025 1.067403 19 H 2.233066 4.538546 3.410058 4.698371 2.246126 20 H 5.712733 6.747484 5.710863 5.268727 2.978766 21 H 5.201511 5.778374 5.200010 4.318498 3.009206 22 O 4.528019 4.943615 3.890393 3.277837 1.404627 23 O 3.891926 5.450157 4.525905 4.734045 2.261596 16 17 18 19 20 16 C 0.000000 17 C 2.288350 0.000000 18 H 2.246126 3.258537 0.000000 19 H 1.067401 3.258557 2.902054 0.000000 20 H 2.978811 1.097666 3.876643 3.876768 0.000000 21 H 3.009179 1.096928 3.917606 3.917515 1.866596 22 O 2.261620 1.457409 2.064992 3.322521 2.081180 23 O 1.404618 1.457414 3.322498 2.064995 2.081172 21 22 23 21 H 0.000000 22 O 2.083099 0.000000 23 O 2.083106 2.334509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8392831 0.9852411 0.9223618 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.1908313294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000228 0.000000 0.000100 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460114616881E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.87D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.18D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.07D-05 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.26D-05 Max=1.84D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.06D-06 Max=2.75D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.96D-07 Max=4.81D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 55 RMS=1.09D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.88D-08 Max=1.71D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.70D-09 Max=3.12D-08 NDo= 72 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 -0.001065904 -0.000065582 0.000472579 2 6 -0.001059868 0.000064206 0.000468207 3 6 -0.005447601 0.000405894 0.003676401 4 6 -0.001979754 0.000009528 0.000946913 5 6 -0.001987041 -0.000008730 0.000953809 6 6 -0.005460810 -0.000407327 0.003686359 7 1 -0.000834732 0.000042166 0.000570046 8 1 -0.000016821 -0.000004167 -0.000010061 9 1 -0.000017639 0.000004078 -0.000009438 10 1 -0.000198105 0.000010222 -0.000351498 11 1 0.000248458 -0.000041168 0.000195217 12 1 -0.000198774 -0.000010102 -0.000350651 13 1 0.000247455 0.000041383 0.000196197 14 1 -0.000836656 -0.000042225 0.000571237 15 6 0.005500169 0.000014398 -0.004282776 16 6 0.005498685 -0.000018242 -0.004281402 17 6 0.000852497 0.000002590 0.000600302 18 1 0.000483193 -0.000002629 -0.000376911 19 1 0.000483572 0.000002208 -0.000377384 20 1 0.000124533 0.000000853 0.000263563 21 1 -0.000144237 -0.000000328 0.000001384 22 8 0.002909755 0.000042041 -0.001286538 23 8 0.002899624 -0.000039067 -0.001275555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005500169 RMS 0.001790326 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003789847 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.38307 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657411 -0.728843 1.449244 2 6 0 -0.658599 0.732748 1.447428 3 6 0 -1.277431 1.418564 0.472740 4 6 0 -2.161116 0.770070 -0.553061 5 6 0 -2.159466 -0.773634 -0.551475 6 6 0 -1.274933 -1.418094 0.476145 7 1 0 -1.202762 2.501918 0.397636 8 1 0 -0.079664 1.230520 2.222102 9 1 0 -0.077819 -1.223754 2.225259 10 1 0 -3.199185 1.125258 -0.367290 11 1 0 -1.903976 1.142868 -1.564203 12 1 0 -3.196872 -1.130664 -0.365560 13 1 0 -1.900983 -1.147967 -1.561710 14 1 0 -1.198423 -2.501507 0.403740 15 6 0 0.826881 -0.674230 -1.180476 16 6 0 0.826074 0.671511 -1.182100 17 6 0 2.396498 0.001401 0.341563 18 1 0 0.313921 -1.453318 -1.699265 19 1 0 0.312056 1.448727 -1.702643 20 1 0 3.454148 0.001610 0.047820 21 1 0 2.186759 0.002649 1.418256 22 8 0 1.757990 -1.166895 -0.251414 23 8 0 1.756730 1.167507 -0.254370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461592 0.000000 3 C 2.439128 1.342875 0.000000 4 C 2.918407 2.502180 1.501237 0.000000 5 C 2.502210 2.918458 2.575410 1.543706 0.000000 6 C 1.342879 2.439134 2.836661 2.575393 1.501242 7 H 3.441090 2.127942 1.088518 2.195806 3.541940 8 H 2.184079 1.087687 2.128444 3.499426 4.004365 9 H 1.087686 2.184084 3.390020 4.004313 3.499444 10 H 3.632920 3.146719 2.117738 1.112770 2.172725 11 H 3.760066 3.284674 2.148885 1.107929 2.182631 12 H 3.147037 3.633463 3.299328 2.172726 1.112765 13 H 3.284507 3.759723 3.333900 2.182638 1.107932 14 H 2.127936 3.441089 3.921474 3.541958 2.195811 15 C 3.020188 3.330483 3.397211 3.377540 3.053488 16 C 3.329518 3.020335 2.778726 3.054293 3.376326 17 C 3.329650 3.330379 3.939964 4.707765 4.706910 18 H 3.373642 3.953018 3.936713 3.518955 2.810166 19 H 3.951718 3.373092 2.694378 2.810462 3.517456 20 H 4.404823 4.405469 4.957435 5.699367 5.698493 21 H 2.936893 2.937679 3.859978 4.835188 4.834473 22 O 2.986350 3.512066 4.052503 4.382034 3.948563 23 O 3.510914 2.986461 3.130152 3.949264 4.380969 6 7 8 9 10 6 C 0.000000 7 H 3.921462 0.000000 8 H 3.390013 2.491280 0.000000 9 H 2.128438 4.299573 2.454277 0.000000 10 H 3.298904 2.542835 4.055544 4.688506 0.000000 11 H 3.334253 2.487475 4.203796 4.826569 1.763654 12 H 2.117766 4.213620 4.689154 4.055798 2.255924 13 H 2.148897 4.200978 4.826141 4.203665 2.877416 14 H 1.088522 5.003430 4.299545 2.491251 4.213189 15 C 2.777652 4.086295 4.003428 3.566439 4.484265 16 C 3.395652 3.156285 3.566713 4.002392 4.131889 17 C 3.938589 4.382967 3.343432 3.342388 5.751277 18 H 2.694087 4.726649 4.768124 3.950702 4.556876 19 H 3.935012 2.795543 3.950276 4.766820 3.770492 20 H 4.956131 5.297238 4.327303 4.326379 6.760307 21 H 3.858678 4.333228 2.700094 2.698820 5.784187 22 O 3.129068 4.758940 3.904209 3.083397 5.462690 23 O 4.050921 3.311247 3.083703 3.902852 4.957381 11 12 13 14 15 11 H 0.000000 12 H 2.877025 0.000000 13 H 2.290839 1.763633 0.000000 14 H 4.201438 2.542604 2.487701 0.000000 15 C 3.302526 4.130740 2.794818 3.154448 0.000000 16 C 2.796668 4.483153 3.300218 4.084301 1.345742 17 C 4.840348 5.750424 4.838578 4.380852 2.288401 18 H 3.417235 3.769422 2.240080 2.794372 1.067356 19 H 2.241320 4.555615 3.414707 4.724696 2.246030 20 H 5.710568 6.759364 5.708725 5.295157 2.977919 21 H 5.189343 5.783587 5.187846 4.331223 3.010123 22 O 4.524204 4.956310 3.886556 3.309199 1.404578 23 O 3.888064 5.461879 4.522104 4.756858 2.261479 16 17 18 19 20 16 C 0.000000 17 C 2.288412 0.000000 18 H 2.246031 3.258575 0.000000 19 H 1.067354 3.258593 2.902048 0.000000 20 H 2.977960 1.097684 3.876874 3.876985 0.000000 21 H 3.010099 1.096932 3.917435 3.917355 1.866648 22 O 2.261500 1.457473 2.064860 3.322390 2.081321 23 O 1.404570 1.457478 3.322370 2.064864 2.081313 21 22 23 21 H 0.000000 22 O 2.083140 0.000000 23 O 2.083146 2.334404 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8340340 0.9778834 0.9169596 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.6945316155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000247 0.000000 0.000121 Rot= 1.000000 0.000000 0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471333159646E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.17D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.99D-05 Max=1.23D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.23D-05 Max=1.77D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.00D-06 Max=2.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.72D-07 Max=4.68D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.04D-07 Max=9.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.84D-08 Max=1.70D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.66D-09 Max=3.07D-08 NDo= 72 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 -0.001140457 -0.000050809 0.000495318 2 6 -0.001135016 0.000049344 0.000491451 3 6 -0.004812543 0.000290470 0.003205159 4 6 -0.001883312 0.000008852 0.000899940 5 6 -0.001889832 -0.000008055 0.000906038 6 6 -0.004824117 -0.000291569 0.003213599 7 1 -0.000726057 0.000022772 0.000494853 8 1 -0.000038783 -0.000002791 0.000001822 9 1 -0.000039536 0.000002677 0.000002389 10 1 -0.000177600 0.000009188 -0.000289776 11 1 0.000193771 -0.000035256 0.000181210 12 1 -0.000178216 -0.000009032 -0.000288959 13 1 0.000192822 0.000035411 0.000182043 14 1 -0.000727801 -0.000022768 0.000495882 15 6 0.004929490 0.000009269 -0.003734398 16 6 0.004928466 -0.000012456 -0.003733595 17 6 0.000773504 0.000002340 0.000565587 18 1 0.000448372 -0.000001468 -0.000345782 19 1 0.000448690 0.000001089 -0.000346176 20 1 0.000114231 0.000000794 0.000263502 21 1 -0.000152424 -0.000000305 -0.000005418 22 8 0.002852784 0.000033995 -0.001332068 23 8 0.002843564 -0.000031691 -0.001322620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929490 RMS 0.001609975 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003912424 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.64092 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660792 -0.728915 1.450804 2 6 0 -0.661966 0.732816 1.448977 3 6 0 -1.290669 1.419264 0.481435 4 6 0 -2.166441 0.770037 -0.550463 5 6 0 -2.164809 -0.773599 -0.548861 6 6 0 -1.288203 -1.418796 0.484862 7 1 0 -1.226164 2.503770 0.413441 8 1 0 -0.081278 1.230462 2.222447 9 1 0 -0.079459 -1.223700 2.225623 10 1 0 -3.206089 1.125844 -0.376196 11 1 0 -1.897856 1.142014 -1.559145 12 1 0 -3.203795 -1.131245 -0.374439 13 1 0 -1.894893 -1.147110 -1.556623 14 1 0 -1.221880 -2.503363 0.419581 15 6 0 0.840503 -0.674192 -1.190717 16 6 0 0.839692 0.671463 -1.192340 17 6 0 2.398656 0.001407 0.343171 18 1 0 0.328747 -1.453300 -1.710582 19 1 0 0.326892 1.448698 -1.713974 20 1 0 3.458351 0.001637 0.056861 21 1 0 2.181284 0.002639 1.418367 22 8 0 1.764184 -1.166850 -0.254350 23 8 0 1.762904 1.167466 -0.257287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461733 0.000000 3 C 2.439486 1.342614 0.000000 4 C 2.918717 2.502517 1.501095 0.000000 5 C 2.502543 2.918763 2.575709 1.543637 0.000000 6 C 1.342618 2.439493 2.838063 2.575693 1.501100 7 H 3.441805 2.127658 1.088548 2.195236 3.542347 8 H 2.184131 1.087707 2.128237 3.499847 4.004685 9 H 1.087706 2.184136 3.390350 4.004639 3.499862 10 H 3.640961 3.155675 2.119071 1.112581 2.173007 11 H 3.753731 3.277753 2.146977 1.108126 2.182089 12 H 3.155985 3.641492 3.301161 2.173007 1.112577 13 H 3.277576 3.753380 3.332422 2.182097 1.108129 14 H 2.127653 3.441804 3.923717 3.542362 2.195240 15 C 3.038834 3.347397 3.423527 3.396679 3.074696 16 C 3.346449 3.038963 2.810545 3.075477 3.395482 17 C 3.334733 3.335442 3.954814 4.714816 4.713976 18 H 3.390911 3.967799 3.959680 3.537664 2.833621 19 H 3.966527 3.390366 2.727121 2.833910 3.536193 20 H 4.409549 4.410173 4.974245 5.709428 5.708574 21 H 2.934897 2.935671 3.865116 4.834036 4.833327 22 O 2.996638 3.520831 4.069580 4.391927 3.959591 23 O 3.519679 2.996706 3.151732 3.960259 4.390863 6 7 8 9 10 6 C 0.000000 7 H 3.923707 0.000000 8 H 3.390344 2.490899 0.000000 9 H 2.128232 4.300345 2.454164 0.000000 10 H 3.300743 2.538170 4.065505 4.697407 0.000000 11 H 3.332776 2.489306 4.196215 4.819506 1.763833 12 H 2.119099 4.212494 4.698041 4.065753 2.257090 13 H 2.146986 4.202055 4.819068 4.196075 2.877318 14 H 1.088552 5.007138 4.300320 2.490874 4.212065 15 C 2.809518 4.116294 4.015853 3.580456 4.503163 16 C 3.422006 3.194314 3.580703 4.014841 4.152217 17 C 3.953477 4.405233 3.345494 3.344483 5.761512 18 H 2.726846 4.752644 4.779060 3.963969 4.574673 19 H 3.958021 2.837438 3.963539 4.777787 3.791549 20 H 4.972986 5.322829 4.327673 4.326786 6.772455 21 H 3.863838 4.344679 2.696902 2.695649 5.788422 22 O 3.150710 4.781378 3.909905 3.090714 5.474934 23 O 4.068021 3.342172 3.090964 3.908557 4.970590 11 12 13 14 15 11 H 0.000000 12 H 2.876928 0.000000 13 H 2.289127 1.763813 0.000000 14 H 4.202508 2.537945 2.489528 0.000000 15 C 3.306501 4.151091 2.799987 3.192546 0.000000 16 C 2.801809 4.502056 3.304220 4.114352 1.345656 17 C 4.835267 5.760671 4.833516 4.403181 2.288469 18 H 3.422915 3.790495 2.249896 2.836313 1.067316 19 H 2.251117 4.573424 3.420425 4.750741 2.245941 20 H 5.709719 6.771531 5.707904 5.320823 2.977638 21 H 5.177174 5.787825 5.175684 4.342712 3.010501 22 O 4.521491 4.969558 3.883960 3.340214 1.404522 23 O 3.885440 5.474112 4.519405 4.779338 2.261376 16 17 18 19 20 16 C 0.000000 17 C 2.288479 0.000000 18 H 2.245943 3.258619 0.000000 19 H 1.067315 3.258635 2.902000 0.000000 20 H 2.977674 1.097691 3.877514 3.877613 0.000000 21 H 3.010479 1.096949 3.916883 3.916812 1.866708 22 O 2.261394 1.457536 2.064738 3.322258 2.081446 23 O 1.404515 1.457541 3.322242 2.064742 2.081439 21 22 23 21 H 0.000000 22 O 2.083184 0.000000 23 O 2.083190 2.334318 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8289853 0.9703784 0.9114048 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.1924323668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000267 0.000000 0.000143 Rot= 1.000000 0.000000 0.000103 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481367890731E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.88D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.16D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.92D-05 Max=1.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.20D-05 Max=1.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.95D-06 Max=2.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.52D-07 Max=4.56D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.80D-08 Max=1.69D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=3.01D-08 NDo= 72 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 -0.001201909 -0.000039331 0.000519034 2 6 -0.001197044 0.000037833 0.000515639 3 6 -0.004232731 0.000204826 0.002777870 4 6 -0.001785807 0.000008408 0.000855793 5 6 -0.001791633 -0.000007628 0.000861149 6 6 -0.004242918 -0.000205668 0.002785072 7 1 -0.000625337 0.000009125 0.000424569 8 1 -0.000056980 -0.000002010 0.000012539 9 1 -0.000057660 0.000001883 0.000013044 10 1 -0.000160355 0.000008056 -0.000233869 11 1 0.000144917 -0.000029924 0.000166239 12 1 -0.000160926 -0.000007871 -0.000233108 13 1 0.000144041 0.000030024 0.000166943 14 1 -0.000626907 -0.000009076 0.000425461 15 6 0.004413859 0.000005893 -0.003255291 16 6 0.004413064 -0.000008538 -0.003254778 17 6 0.000702338 0.000002104 0.000528395 18 1 0.000412739 -0.000000600 -0.000313893 19 1 0.000412984 0.000000264 -0.000314200 20 1 0.000103280 0.000000732 0.000260342 21 1 -0.000156773 -0.000000284 -0.000012485 22 8 0.002778997 0.000026947 -0.001351231 23 8 0.002770761 -0.000025162 -0.001343233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004413859 RMS 0.001448488 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003962225 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.89876 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664754 -0.728970 1.452615 2 6 0 -0.665913 0.732866 1.450777 3 6 0 -1.303660 1.419807 0.489837 4 6 0 -2.172082 0.770005 -0.547704 5 6 0 -2.170468 -0.773565 -0.546085 6 6 0 -1.301225 -1.419342 0.493285 7 1 0 -1.248610 2.505258 0.428520 8 1 0 -0.083737 1.230415 2.223211 9 1 0 -0.081943 -1.223657 2.226405 10 1 0 -3.213068 1.126416 -0.384133 11 1 0 -1.892813 1.141220 -1.553961 12 1 0 -3.210793 -1.131810 -0.382348 13 1 0 -1.889882 -1.146313 -1.551411 14 1 0 -1.244381 -2.504855 0.434694 15 6 0 0.854137 -0.674162 -1.200703 16 6 0 0.853324 0.671425 -1.202324 17 6 0 2.400849 0.001414 0.344841 18 1 0 0.343941 -1.453267 -1.722033 19 1 0 0.342093 1.448654 -1.725437 20 1 0 3.462730 0.001664 0.066763 21 1 0 2.175047 0.002629 1.418330 22 8 0 1.770903 -1.166816 -0.257654 23 8 0 1.769604 1.167436 -0.260572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461838 0.000000 3 C 2.439751 1.342392 0.000000 4 C 2.918945 2.502769 1.500963 0.000000 5 C 2.502792 2.918986 2.575921 1.543571 0.000000 6 C 1.342394 2.439757 2.839152 2.575906 1.500968 7 H 3.442367 2.127421 1.088574 2.194747 3.542648 8 H 2.184168 1.087722 2.128067 3.500162 4.004920 9 H 1.087721 2.184172 3.390600 4.004879 3.500175 10 H 3.648287 3.163823 2.120316 1.112401 2.173285 11 H 3.747698 3.271160 2.145186 1.108308 2.181584 12 H 3.164124 3.648805 3.302819 2.173284 1.112396 13 H 3.270977 3.747339 3.330964 2.181591 1.108310 14 H 2.127416 3.442367 3.925497 3.542660 2.194751 15 C 3.057798 3.364614 3.449451 3.416142 3.096230 16 C 3.363684 3.057908 2.841841 3.096987 3.414962 17 C 3.340441 3.341130 3.969414 4.722189 4.721365 18 H 3.408880 3.983179 3.982651 3.557016 2.857815 19 H 3.981934 3.408337 2.759850 2.858093 3.555572 20 H 4.414809 4.415410 4.990851 5.720055 5.719221 21 H 2.932726 2.933488 3.869353 4.832358 4.831657 22 O 3.008181 3.530665 4.086844 4.402560 3.971428 23 O 3.529513 3.008208 3.173603 3.972063 4.401497 6 7 8 9 10 6 C 0.000000 7 H 3.925487 0.000000 8 H 3.390595 2.490597 0.000000 9 H 2.128062 4.300967 2.454075 0.000000 10 H 3.302407 2.533910 4.074527 4.705497 0.000000 11 H 3.331317 2.491150 4.189003 4.812803 1.764026 12 H 2.120344 4.211405 4.706116 4.074768 2.258228 13 H 2.145192 4.203014 4.812356 4.188857 2.877266 14 H 1.088578 5.010118 4.300945 2.490574 4.210977 15 C 2.840858 4.145434 4.028674 3.594894 4.522280 16 C 3.447968 3.231211 3.595114 4.027685 4.172768 17 C 3.968115 4.426601 3.348416 3.347438 5.771750 18 H 2.759594 4.778182 4.790617 3.977972 4.593153 19 H 3.981034 2.878590 3.977535 4.789375 3.813411 20 H 4.989635 5.347484 4.328686 4.327837 6.784884 21 H 3.868097 4.354802 2.693956 2.692725 5.791679 22 O 3.172641 4.803376 3.916771 3.099486 5.487702 23 O 4.085305 3.372571 3.099681 3.915432 4.984372 11 12 13 14 15 11 H 0.000000 12 H 2.876876 0.000000 13 H 2.287537 1.764008 0.000000 14 H 4.203460 2.533690 2.491370 0.000000 15 C 3.311516 4.171666 2.806343 3.229511 0.000000 16 C 2.808136 4.521180 3.309262 4.143543 1.345588 17 C 4.831164 5.770921 4.829433 4.424609 2.288543 18 H 3.429677 3.812378 2.261260 2.877512 1.067282 19 H 2.262460 4.591915 3.427223 4.776327 2.245859 20 H 5.710270 6.783980 5.708485 5.345551 2.977914 21 H 5.165113 5.791085 5.163631 4.352873 3.010346 22 O 4.519984 4.983379 3.882728 3.370702 1.404461 23 O 3.884179 5.486868 4.517913 4.801377 2.261285 16 17 18 19 20 16 C 0.000000 17 C 2.288552 0.000000 18 H 2.245860 3.258671 0.000000 19 H 1.067281 3.258685 2.901924 0.000000 20 H 2.977946 1.097688 3.878591 3.878677 0.000000 21 H 3.010326 1.096981 3.915924 3.915862 1.866778 22 O 2.261301 1.457598 2.064626 3.322133 2.081555 23 O 1.404454 1.457602 3.322118 2.064630 2.081550 21 22 23 21 H 0.000000 22 O 2.083231 0.000000 23 O 2.083236 2.334254 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8241206 0.9627354 0.9056993 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.6844437109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000289 0.000000 0.000166 Rot= 1.000000 0.000000 0.000102 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490341747723E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.89D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.15D-04 Max=5.81D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.87D-05 Max=1.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.18D-05 Max=1.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.90D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.34D-07 Max=4.51D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.66D-08 Max=8.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.76D-08 Max=1.68D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.59D-09 Max=2.96D-08 NDo= 72 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 -0.001247674 -0.000030134 0.000542234 2 6 -0.001243347 0.000028654 0.000539273 3 6 -0.003707715 0.000142272 0.002393840 4 6 -0.001688171 0.000007847 0.000812854 5 6 -0.001693365 -0.000007100 0.000817520 6 6 -0.003716718 -0.000142923 0.002400027 7 1 -0.000533590 0.000000327 0.000360073 8 1 -0.000071673 -0.000001586 0.000022047 9 1 -0.000072279 0.000001454 0.000022488 10 1 -0.000145939 0.000006960 -0.000184165 11 1 0.000102139 -0.000025126 0.000150673 12 1 -0.000146466 -0.000006754 -0.000183480 13 1 0.000101349 0.000025179 0.000151267 14 1 -0.000534997 -0.000000249 0.000360849 15 6 0.003950070 0.000003723 -0.002838634 16 6 0.003949368 -0.000005922 -0.002838245 17 6 0.000639426 0.000001882 0.000488122 18 1 0.000377349 0.000000051 -0.000282479 19 1 0.000377518 -0.000000348 -0.000282701 20 1 0.000091883 0.000000670 0.000254025 21 1 -0.000157311 -0.000000265 -0.000019710 22 8 0.002688691 0.000021398 -0.001346275 23 8 0.002681450 -0.000020008 -0.001339603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003950070 RMS 0.001304281 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003940742 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.15660 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669325 -0.729010 1.454707 2 6 0 -0.670469 0.732901 1.452859 3 6 0 -1.316354 1.420222 0.497909 4 6 0 -2.178038 0.769976 -0.544781 5 6 0 -2.176442 -0.773532 -0.543146 6 6 0 -1.313951 -1.419759 0.501379 7 1 0 -1.269939 2.506428 0.442742 8 1 0 -0.087067 1.230371 2.224434 9 1 0 -0.085297 -1.223619 2.227645 10 1 0 -3.220138 1.126965 -0.391019 11 1 0 -1.888929 1.140486 -1.548698 12 1 0 -3.217883 -1.132350 -0.389206 13 1 0 -1.886030 -1.145579 -1.546122 14 1 0 -1.265765 -2.506027 0.448950 15 6 0 0.867773 -0.674140 -1.210441 16 6 0 0.866958 0.671395 -1.212061 17 6 0 2.403085 0.001420 0.346552 18 1 0 0.359409 -1.453225 -1.733528 19 1 0 0.357566 1.448601 -1.736941 20 1 0 3.467264 0.001693 0.077464 21 1 0 2.168107 0.002619 1.418115 22 8 0 1.778138 -1.166791 -0.261307 23 8 0 1.776821 1.167415 -0.264209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461913 0.000000 3 C 2.439939 1.342202 0.000000 4 C 2.919096 2.502938 1.500840 0.000000 5 C 2.502958 2.919132 2.576064 1.543510 0.000000 6 C 1.342204 2.439945 2.839984 2.576050 1.500844 7 H 3.442799 2.127227 1.088596 2.194336 3.542861 8 H 2.184188 1.087733 2.127928 3.500382 4.005074 9 H 1.087732 2.184192 3.390779 4.005038 3.500393 10 H 3.654858 3.171117 2.121459 1.112231 2.173553 11 H 3.742044 3.264983 2.143524 1.108473 2.181116 12 H 3.171411 3.655364 3.304302 2.173551 1.112226 13 H 3.264793 3.741679 3.329553 2.181124 1.108475 14 H 2.127223 3.442799 3.926879 3.542871 2.194339 15 C 3.077125 3.382177 3.474942 3.435919 3.118077 16 C 3.381264 3.077217 2.872558 3.118811 3.434756 17 C 3.346825 3.347494 3.983733 4.729887 4.729078 18 H 3.427480 3.999107 4.005520 3.576923 2.882625 19 H 3.997888 3.426938 2.792377 2.882892 3.575503 20 H 4.420644 4.421223 5.007195 5.731220 5.730406 21 H 2.930468 2.931218 3.872705 4.830194 4.829500 22 O 3.020999 3.541593 4.104257 4.413927 3.984067 23 O 3.540443 3.020986 3.195695 3.984669 4.412865 6 7 8 9 10 6 C 0.000000 7 H 3.926871 0.000000 8 H 3.390775 2.490368 0.000000 9 H 2.127923 4.301454 2.453993 0.000000 10 H 3.303896 2.530089 4.082575 4.712735 0.000000 11 H 3.329906 2.492946 4.182262 4.806543 1.764234 12 H 2.121486 4.210383 4.713340 4.082810 2.259316 13 H 2.143527 4.203843 4.806089 4.182110 2.877249 14 H 1.088599 5.012460 4.301435 2.490347 4.209958 15 C 2.871619 4.173588 4.041936 3.609808 4.541635 16 C 3.473494 3.266809 3.610002 4.040971 4.193567 17 C 3.982471 4.446956 3.352255 3.351310 5.781997 18 H 2.792142 4.803100 4.802758 3.992665 4.612252 19 H 4.003939 2.918696 3.992218 4.801545 3.836004 20 H 5.006021 5.371054 4.330404 4.329591 6.797578 21 H 3.871472 4.363550 2.691344 2.690136 5.793989 22 O 3.194792 4.824831 3.924829 3.109744 5.500992 23 O 4.102739 3.402276 3.109885 3.923502 4.998732 11 12 13 14 15 11 H 0.000000 12 H 2.876860 0.000000 13 H 2.286069 1.764217 0.000000 14 H 4.204282 2.529873 2.493162 0.000000 15 C 3.317634 4.192490 2.813959 3.265176 0.000000 16 C 2.815721 4.540541 3.315408 4.171747 1.345536 17 C 4.828129 5.781181 4.826419 4.445024 2.288622 18 H 3.437517 3.834994 2.274151 2.917669 1.067252 19 H 2.275327 4.611023 3.435099 4.801292 2.245782 20 H 5.712273 6.796692 5.710518 5.369192 2.978725 21 H 5.153278 5.793398 5.151805 4.361659 3.009681 22 O 4.519767 4.997777 3.882953 3.400495 1.404395 23 O 3.884374 5.500147 4.517712 4.822873 2.261205 16 17 18 19 20 16 C 0.000000 17 C 2.288629 0.000000 18 H 2.245784 3.258732 0.000000 19 H 1.067252 3.258744 2.901829 0.000000 20 H 2.978753 1.097673 3.880108 3.880184 0.000000 21 H 3.009664 1.097025 3.914553 3.914499 1.866857 22 O 2.261219 1.457659 2.064527 3.322017 2.081650 23 O 1.404390 1.457662 3.322004 2.064531 2.081645 21 22 23 21 H 0.000000 22 O 2.083280 0.000000 23 O 2.083284 2.334209 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8194245 0.9549687 0.8998501 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.1707575607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000312 0.000000 0.000189 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498370252604E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.14D-04 Max=5.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.82D-05 Max=1.19D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.16D-05 Max=1.58D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.85D-06 Max=2.25D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.19D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.33D-08 Max=8.67D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.66D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=2.91D-08 NDo= 72 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 -0.001276131 -0.000022597 0.000562993 2 6 -0.001272293 0.000021177 0.000560423 3 6 -0.003236712 0.000097318 0.002052241 4 6 -0.001590774 0.000007041 0.000769850 5 6 -0.001595385 -0.000006338 0.000773882 6 6 -0.003244697 -0.000097826 0.002057591 7 1 -0.000451444 -0.000004617 0.000301992 8 1 -0.000083063 -0.000001357 0.000030240 9 1 -0.000083596 0.000001226 0.000030620 10 1 -0.000133846 0.000005967 -0.000140896 11 1 0.000065546 -0.000020835 0.000134969 12 1 -0.000134330 -0.000005745 -0.000140297 13 1 0.000064848 0.000020846 0.000135469 14 1 -0.000452701 0.000004709 0.000302672 15 6 0.003534421 0.000002365 -0.002477536 16 6 0.003533730 -0.000004202 -0.002477181 17 6 0.000584935 0.000001674 0.000444549 18 1 0.000343017 0.000000536 -0.000252443 19 1 0.000343113 -0.000000798 -0.000252586 20 1 0.000080324 0.000000610 0.000244621 21 1 -0.000154212 -0.000000250 -0.000026897 22 8 0.002582764 0.000017476 -0.001319886 23 8 0.002576486 -0.000016379 -0.001314392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534421 RMS 0.001175665 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003870704 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.41443 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674519 -0.729038 1.457103 2 6 0 -0.675648 0.732925 1.455245 3 6 0 -1.328708 1.420532 0.505623 4 6 0 -2.184299 0.769949 -0.541698 5 6 0 -2.182721 -0.773503 -0.540049 6 6 0 -1.326336 -1.420071 0.509112 7 1 0 -1.290027 2.507326 0.456003 8 1 0 -0.091278 1.230326 2.226144 9 1 0 -0.089533 -1.223580 2.229372 10 1 0 -3.227315 1.127481 -0.396801 11 1 0 -1.886255 1.139814 -1.543404 12 1 0 -3.225081 -1.132856 -0.394961 13 1 0 -1.883386 -1.144907 -1.540802 14 1 0 -1.285909 -2.506926 0.462245 15 6 0 0.881398 -0.674123 -1.219939 16 6 0 0.880580 0.671371 -1.221557 17 6 0 2.405373 0.001427 0.348276 18 1 0 0.375061 -1.453176 -1.744985 19 1 0 0.373221 1.448541 -1.748405 20 1 0 3.471926 0.001721 0.088859 21 1 0 2.160560 0.002609 1.417693 22 8 0 1.785865 -1.166776 -0.265283 23 8 0 1.784531 1.167402 -0.268169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461965 0.000000 3 C 2.440068 1.342041 0.000000 4 C 2.919179 2.503034 1.500725 0.000000 5 C 2.503052 2.919211 2.576152 1.543454 0.000000 6 C 1.342043 2.440073 2.840606 2.576140 1.500728 7 H 3.443124 2.127074 1.088613 2.193994 3.543002 8 H 2.184194 1.087741 2.127816 3.500519 4.005158 9 H 1.087741 2.184197 3.390899 4.005126 3.500528 10 H 3.660655 3.177539 2.122488 1.112074 2.173808 11 H 3.736837 3.259298 2.142002 1.108622 2.180687 12 H 3.177826 3.661149 3.305612 2.173805 1.112070 13 H 3.259102 3.736467 3.328213 2.180695 1.108625 14 H 2.127070 3.443124 3.927931 3.543010 2.193996 15 C 3.096845 3.400116 3.499959 3.455988 3.140215 16 C 3.399220 3.096919 2.902645 3.140925 3.454841 17 C 3.353925 3.354574 3.997747 4.737907 4.737113 18 H 3.446645 4.015533 4.028183 3.597291 2.907933 19 H 4.014336 3.446100 2.824533 2.908184 3.595892 20 H 4.427087 4.427645 5.023226 5.742878 5.742083 21 H 2.928230 2.928967 3.875224 4.827610 4.826923 22 O 3.035081 3.553608 4.121774 4.426004 3.997478 23 O 3.552461 3.035030 3.217932 3.998049 4.424943 6 7 8 9 10 6 C 0.000000 7 H 3.927924 0.000000 8 H 3.390895 2.490205 0.000000 9 H 2.127812 4.301823 2.453909 0.000000 10 H 3.305212 2.526724 4.089639 4.719105 0.000000 11 H 3.328565 2.494635 4.176077 4.800800 1.764453 12 H 2.122516 4.209454 4.719697 4.089867 2.260339 13 H 2.142001 4.204534 4.800340 4.175921 2.877261 14 H 1.088616 5.014258 4.301807 2.490187 4.209031 15 C 2.901749 4.200653 4.055677 3.625240 4.561235 16 C 3.498546 3.300981 3.625408 4.054735 4.214625 17 C 3.996520 4.466219 3.357060 3.356147 5.792264 18 H 2.824323 4.827260 4.815446 4.008002 4.631901 19 H 4.026638 2.957505 4.007545 4.814258 3.859246 20 H 5.022093 5.393425 4.332883 4.332106 6.810509 21 H 3.874013 4.370926 2.689173 2.687988 5.795422 22 O 3.217086 4.845656 3.934078 3.121482 5.514788 23 O 4.120276 3.431140 3.121572 3.932763 5.013655 11 12 13 14 15 11 H 0.000000 12 H 2.876874 0.000000 13 H 2.284724 1.764438 0.000000 14 H 4.204968 2.526511 2.494849 0.000000 15 C 3.324890 4.213573 2.822875 3.299414 0.000000 16 C 2.824606 4.560148 3.322693 4.198861 1.345495 17 C 4.826225 5.791460 4.824536 4.464346 2.288704 18 H 3.446415 3.858262 2.288515 2.956531 1.067228 19 H 2.289665 4.630680 3.444030 4.825495 2.245711 20 H 5.715735 6.809643 5.714011 5.391634 2.980025 21 H 5.141793 5.794835 5.140329 4.369072 3.008542 22 O 4.520886 5.012738 3.884692 3.429445 1.404328 23 O 3.886084 5.513934 4.518847 4.843738 2.261134 16 17 18 19 20 16 C 0.000000 17 C 2.288710 0.000000 18 H 2.245713 3.258800 0.000000 19 H 1.067228 3.258811 2.901719 0.000000 20 H 2.980049 1.097648 3.882046 3.882112 0.000000 21 H 3.008526 1.097082 3.912780 3.912732 1.866944 22 O 2.261147 1.457718 2.064440 3.321911 2.081730 23 O 1.404323 1.457720 3.321900 2.064444 2.081726 21 22 23 21 H 0.000000 22 O 2.083330 0.000000 23 O 2.083332 2.334180 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8148836 0.9470969 0.8938692 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.6518619735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000335 0.000000 0.000210 Rot= 1.000000 0.000000 0.000097 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505559837541E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.13D-04 Max=5.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.77D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.14D-05 Max=1.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.81D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.05D-07 Max=4.45D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 51 RMS=9.04D-08 Max=8.38D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.69D-08 Max=1.65D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.53D-09 Max=2.86D-08 NDo= 72 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 -0.001286673 -0.000016374 0.000579263 2 6 -0.001283268 0.000015047 0.000577036 3 6 -0.002818348 0.000065579 0.001751922 4 6 -0.001493699 0.000005999 0.000725970 5 6 -0.001497761 -0.000005350 0.000729415 6 6 -0.002825450 -0.000065982 0.001756573 7 1 -0.000379186 -0.000006718 0.000250710 8 1 -0.000091343 -0.000001226 0.000036996 9 1 -0.000091815 0.000001100 0.000037323 10 1 -0.000123535 0.000005093 -0.000104119 11 1 0.000035097 -0.000017033 0.000119592 12 1 -0.000123970 -0.000004870 -0.000103610 13 1 0.000034497 0.000017016 0.000120013 14 1 -0.000380306 0.000006816 0.000251309 15 6 0.003162908 0.000001545 -0.002165311 16 6 0.003162196 -0.000003083 -0.002164942 17 6 0.000538723 0.000001478 0.000397914 18 1 0.000310346 0.000000891 -0.000224393 19 1 0.000310381 -0.000001117 -0.000224474 20 1 0.000068950 0.000000546 0.000232328 21 1 -0.000147786 -0.000000230 -0.000033760 22 8 0.002462718 0.000015053 -0.001275116 23 8 0.002457323 -0.000014181 -0.001270640 ------------------------------------------------------------------- Cartesian Forces: Max 0.003162908 RMS 0.001060896 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797564 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.67227 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680329 -0.729058 1.459818 2 6 0 -0.681444 0.732940 1.457950 3 6 0 -1.340690 1.420759 0.512960 4 6 0 -2.190846 0.769926 -0.538469 5 6 0 -2.189286 -0.773477 -0.536805 6 6 0 -1.338348 -1.420300 0.516469 7 1 0 -1.308799 2.508001 0.468239 8 1 0 -0.096360 1.230277 2.228357 9 1 0 -0.094639 -1.223537 2.231602 10 1 0 -3.234606 1.127960 -0.401465 11 1 0 -1.884799 1.139202 -1.538124 12 1 0 -3.232392 -1.133323 -0.399601 13 1 0 -1.881960 -1.144297 -1.535499 14 1 0 -1.304736 -2.507602 0.474513 15 6 0 0.894998 -0.674110 -1.229205 16 6 0 0.894177 0.671352 -1.230821 17 6 0 2.407732 0.001433 0.349978 18 1 0 0.390816 -1.453121 -1.756340 19 1 0 0.388976 1.448476 -1.759764 20 1 0 3.476689 0.001750 0.100810 21 1 0 2.152533 0.002599 1.417033 22 8 0 1.794045 -1.166766 -0.269543 23 8 0 1.792694 1.167395 -0.272416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461999 0.000000 3 C 2.440150 1.341905 0.000000 4 C 2.919207 2.503069 1.500617 0.000000 5 C 2.503084 2.919234 2.576198 1.543405 0.000000 6 C 1.341907 2.440154 2.841062 2.576187 1.500620 7 H 3.443363 2.126957 1.088628 2.193712 3.543087 8 H 2.184185 1.087747 2.127729 3.500589 4.005183 9 H 1.087747 2.184188 3.390970 4.005156 3.500597 10 H 3.665682 3.183097 2.123400 1.111932 2.174046 11 H 3.732131 3.254163 2.140625 1.108756 2.180296 12 H 3.183378 3.666166 3.306757 2.174042 1.111928 13 H 3.253961 3.731755 3.326961 2.180305 1.108758 14 H 2.126953 3.443364 3.928714 3.543094 2.193715 15 C 3.116972 3.418444 3.524473 3.476319 3.162609 16 C 3.417565 3.117028 2.932066 3.163295 3.475188 17 C 3.361767 3.362397 4.011448 4.746245 4.745465 18 H 3.466308 4.032402 4.050558 3.618028 2.933616 19 H 4.031225 3.465758 2.856184 2.933850 3.616647 20 H 4.434160 4.434697 5.038907 5.754974 5.754198 21 H 2.926133 2.926858 3.877000 4.824699 4.824020 22 O 3.050377 3.566673 4.139342 4.438745 4.011612 23 O 3.565530 3.050291 3.240231 4.012151 4.437685 6 7 8 9 10 6 C 0.000000 7 H 3.928708 0.000000 8 H 3.390967 2.490101 0.000000 9 H 2.127724 4.302093 2.453817 0.000000 10 H 3.306362 2.523813 4.095733 4.724614 0.000000 11 H 3.327313 2.496173 4.170515 4.795628 1.764681 12 H 2.123427 4.208633 4.725195 4.095957 2.261285 13 H 2.140622 4.205087 4.795162 4.170353 2.877296 14 H 1.088630 5.015608 4.302079 2.490084 4.208212 15 C 2.931213 4.226566 4.069916 3.641214 4.581074 16 C 3.523094 3.333645 3.641356 4.068997 4.235938 17 C 4.010257 4.484358 3.362862 3.361982 5.802561 18 H 2.856001 4.850560 4.828641 4.023936 4.652027 19 H 4.049044 2.994834 4.023465 4.827478 3.883047 20 H 5.037815 5.414535 4.336175 4.335434 6.823643 21 H 3.875811 4.376993 2.687556 2.686394 5.796089 22 O 3.239441 4.865786 3.944483 3.134657 5.529060 23 O 4.137865 3.459053 3.134700 3.943183 5.029111 11 12 13 14 15 11 H 0.000000 12 H 2.876910 0.000000 13 H 2.283502 1.764667 0.000000 14 H 4.205516 2.523603 2.496385 0.000000 15 C 3.333287 4.234910 2.833088 3.332144 0.000000 16 C 2.834789 4.579994 3.331117 4.224823 1.345463 17 C 4.825481 5.801770 4.823813 4.482543 2.288786 18 H 3.456325 3.882093 2.304268 2.993916 1.067207 19 H 2.305391 4.650810 3.453971 4.848836 2.245645 20 H 5.720616 6.822797 5.718920 5.412812 2.981753 21 H 5.130777 5.795506 5.129323 4.375176 3.006976 22 O 4.523348 5.028230 3.887951 3.457442 1.404260 23 O 3.889314 5.528197 4.521325 4.863906 2.261071 16 17 18 19 20 16 C 0.000000 17 C 2.288791 0.000000 18 H 2.245647 3.258873 0.000000 19 H 1.067207 3.258883 2.901600 0.000000 20 H 2.981774 1.097613 3.884362 3.884420 0.000000 21 H 3.006962 1.097149 3.910635 3.910593 1.867039 22 O 2.261082 1.457774 2.064369 3.321817 2.081797 23 O 1.404255 1.457777 3.321807 2.064373 2.081794 21 22 23 21 H 0.000000 22 O 2.083379 0.000000 23 O 2.083380 2.334163 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8104860 0.9391422 0.8877725 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1285034368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000358 0.000000 0.000229 Rot= 1.000000 0.000000 0.000094 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.512006517461E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.90D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.12D-04 Max=5.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.72D-05 Max=1.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.12D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.78D-06 Max=2.10D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.94D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.77D-08 Max=8.11D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.63D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.50D-09 Max=2.82D-08 NDo= 72 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 -0.001279605 -0.000011301 0.000589183 2 6 -0.001276574 0.000010087 0.000587246 3 6 -0.002450585 0.000043611 0.001491239 4 6 -0.001396950 0.000004837 0.000680847 5 6 -0.001400493 -0.000004245 0.000683755 6 6 -0.002456913 -0.000043937 0.001495303 7 1 -0.000316729 -0.000006938 0.000206339 8 1 -0.000096737 -0.000001136 0.000042227 9 1 -0.000097154 0.000001018 0.000042507 10 1 -0.000114484 0.000004339 -0.000073699 11 1 0.000010597 -0.000013710 0.000104981 12 1 -0.000114872 -0.000004117 -0.000073283 13 1 0.000010093 0.000013671 0.000105338 14 1 -0.000317727 0.000007032 0.000206873 15 6 0.002831360 0.000001066 -0.001895614 16 6 0.002830628 -0.000002363 -0.001895234 17 6 0.000500366 0.000001297 0.000348855 18 1 0.000279756 0.000001137 -0.000198690 19 1 0.000279741 -0.000001332 -0.000198721 20 1 0.000058155 0.000000489 0.000217508 21 1 -0.000138502 -0.000000216 -0.000039977 22 8 0.002330611 0.000013846 -0.001215300 23 8 0.002326018 -0.000013134 -0.001211682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831360 RMS 0.000958248 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003780440 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 5.93010 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686732 -0.729071 1.462854 2 6 0 -0.687833 0.732947 1.460977 3 6 0 -1.352284 1.420922 0.519915 4 6 0 -2.197656 0.769906 -0.535110 5 6 0 -2.196112 -0.773454 -0.533433 6 6 0 -1.349973 -1.420464 0.523443 7 1 0 -1.326238 2.508497 0.479430 8 1 0 -0.102279 1.230222 2.231073 9 1 0 -0.100582 -1.223489 2.234334 10 1 0 -3.242012 1.128397 -0.405041 11 1 0 -1.884530 1.138651 -1.532899 12 1 0 -3.239818 -1.133748 -0.403155 13 1 0 -1.881718 -1.143748 -1.530252 14 1 0 -1.322231 -2.508100 0.485736 15 6 0 0.908559 -0.674101 -1.238247 16 6 0 0.907734 0.671336 -1.239861 17 6 0 2.410182 0.001440 0.351618 18 1 0 0.406605 -1.453063 -1.767542 19 1 0 0.404763 1.448407 -1.770969 20 1 0 3.481529 0.001779 0.113144 21 1 0 2.144186 0.002588 1.416112 22 8 0 1.802627 -1.166760 -0.274043 23 8 0 1.801260 1.167392 -0.276903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462020 0.000000 3 C 2.440197 1.341790 0.000000 4 C 2.919192 2.503057 1.500518 0.000000 5 C 2.503070 2.919216 2.576213 1.543361 0.000000 6 C 1.341792 2.440201 2.841389 2.576203 1.500521 7 H 3.443536 2.126869 1.088641 2.193482 3.543131 8 H 2.184165 1.087752 2.127661 3.500610 4.005166 9 H 1.087751 2.184168 3.391003 4.005142 3.500616 10 H 3.669969 3.187826 2.124191 1.111807 2.174265 11 H 3.727954 3.249612 2.139395 1.108875 2.179945 12 H 3.188102 3.670445 3.307745 2.174261 1.111803 13 H 3.249404 3.727572 3.325811 2.179953 1.108877 14 H 2.126867 3.443536 3.929285 3.543136 2.193484 15 C 3.137502 3.437159 3.548473 3.496873 3.185218 16 C 3.436296 3.137539 2.960806 3.185880 3.495757 17 C 3.370366 3.370975 4.024848 4.754891 4.754126 18 H 3.486404 4.049663 4.072584 3.639045 2.959566 19 H 4.048503 3.485846 2.887234 2.959779 3.637679 20 H 4.441876 4.442392 5.054224 5.767443 5.766685 21 H 2.924313 2.925024 3.878162 4.821580 4.820908 22 O 3.066805 3.580722 4.156913 4.452088 4.026399 23 O 3.579585 3.066684 3.262520 4.026908 4.451030 6 7 8 9 10 6 C 0.000000 7 H 3.929280 0.000000 8 H 3.391000 2.490044 0.000000 9 H 2.127657 4.302284 2.453715 0.000000 10 H 3.307354 2.521340 4.100902 4.729298 0.000000 11 H 3.326164 2.497527 4.165609 4.791057 1.764915 12 H 2.124218 4.207932 4.729869 4.101122 2.262147 13 H 2.139390 4.205505 4.790585 4.165442 2.877350 14 H 1.088643 5.016603 4.302271 2.490029 4.207512 15 C 2.959996 4.251313 4.084657 3.657733 4.601138 16 C 3.547127 3.364781 3.657849 4.083760 4.257490 17 C 4.023692 4.501389 3.369676 3.368828 5.812905 18 H 2.887082 4.872945 4.842304 4.040416 4.672553 19 H 4.071099 3.030586 4.039930 4.841163 3.907317 20 H 5.053171 5.434375 4.340320 4.339614 6.836943 21 H 3.876994 4.381871 2.686606 2.685468 5.796134 22 O 3.261784 4.885185 3.955982 3.149187 5.543761 23 O 4.155457 3.485950 3.149183 3.954697 5.045050 11 12 13 14 15 11 H 0.000000 12 H 2.876964 0.000000 13 H 2.282402 1.764902 0.000000 14 H 4.205931 2.521133 2.497737 0.000000 15 C 3.342788 4.256487 2.844553 3.363345 0.000000 16 C 2.846224 4.600063 3.340644 4.249616 1.345438 17 C 4.825889 5.812127 4.824240 4.499631 2.288864 18 H 3.467180 3.906393 2.321294 3.029726 1.067190 19 H 2.322388 4.671338 3.464853 4.871260 2.245583 20 H 5.726826 6.836117 5.725156 5.432719 2.983831 21 H 5.120338 5.795557 5.118891 4.380091 3.005046 22 O 4.527114 5.044205 3.892684 3.484422 1.404194 23 O 3.894021 5.542891 4.525105 4.883344 2.261015 16 17 18 19 20 16 C 0.000000 17 C 2.288868 0.000000 18 H 2.245584 3.258948 0.000000 19 H 1.067190 3.258956 2.901473 0.000000 20 H 2.983849 1.097568 3.886992 3.887043 0.000000 21 H 3.005034 1.097224 3.908166 3.908128 1.867140 22 O 2.261025 1.457829 2.064313 3.321733 2.081852 23 O 1.404189 1.457831 3.321724 2.064317 2.081849 21 22 23 21 H 0.000000 22 O 2.083425 0.000000 23 O 2.083426 2.334153 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8062215 0.9311286 0.8815784 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6016031917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000378 0.000000 0.000244 Rot= 1.000000 0.000000 0.000090 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517795100473E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.11D-04 Max=5.73D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.67D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.74D-06 Max=2.04D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.84D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 49 RMS=8.54D-08 Max=7.86D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.63D-08 Max=1.61D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=2.79D-08 NDo= 72 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 -0.001256090 -0.000007289 0.000591428 2 6 -0.001253378 0.000006200 0.000589735 3 6 -0.002130491 0.000028717 0.001267870 4 6 -0.001300634 0.000003688 0.000634508 5 6 -0.001303687 -0.000003153 0.000636928 6 6 -0.002136142 -0.000028990 0.001271438 7 1 -0.000263698 -0.000006097 0.000168741 8 1 -0.000099507 -0.000001062 0.000045896 9 1 -0.000099879 0.000000954 0.000046139 10 1 -0.000106240 0.000003673 -0.000049306 11 1 -0.000008327 -0.000010887 0.000091499 12 1 -0.000106579 -0.000003461 -0.000048980 13 1 -0.000008736 0.000010838 0.000091801 14 1 -0.000264587 0.000006183 0.000169219 15 6 0.002535657 0.000000793 -0.001662621 16 6 0.002534921 -0.000001894 -0.001662242 17 6 0.000469112 0.000001133 0.000298401 18 1 0.000251493 0.000001294 -0.000175485 19 1 0.000251443 -0.000001462 -0.000175481 20 1 0.000048298 0.000000432 0.000200628 21 1 -0.000126923 -0.000000201 -0.000045220 22 8 0.002188934 0.000013491 -0.001143904 23 8 0.002185040 -0.000012898 -0.001140992 ------------------------------------------------------------------- Cartesian Forces: Max 0.002535657 RMS 0.000866080 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003869595 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.18794 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693692 -0.729079 1.466203 2 6 0 -0.694778 0.732950 1.464317 3 6 0 -1.363496 1.421035 0.526501 4 6 0 -2.204695 0.769888 -0.531643 5 6 0 -2.203168 -0.773433 -0.529954 6 6 0 -1.361215 -1.420579 0.530048 7 1 0 -1.342386 2.508857 0.489603 8 1 0 -0.108982 1.230162 2.234274 9 1 0 -0.107309 -1.223436 2.237550 10 1 0 -3.249526 1.128791 -0.407599 11 1 0 -1.885373 1.138157 -1.527760 12 1 0 -3.247351 -1.134128 -0.405694 13 1 0 -1.882585 -1.143258 -1.525091 14 1 0 -1.338434 -2.508461 0.495941 15 6 0 0.922069 -0.674094 -1.247076 16 6 0 0.921240 0.671324 -1.248688 17 6 0 2.412747 0.001446 0.353156 18 1 0 0.422376 -1.453002 -1.778560 19 1 0 0.420529 1.448336 -1.781987 20 1 0 3.486430 0.001808 0.125673 21 1 0 2.135696 0.002578 1.414910 22 8 0 1.811553 -1.166755 -0.278734 23 8 0 1.810170 1.167389 -0.281584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440219 1.341694 0.000000 4 C 2.919147 2.503012 1.500426 0.000000 5 C 2.503023 2.919168 2.576206 1.543322 0.000000 6 C 1.341695 2.440222 2.841618 2.576197 1.500429 7 H 3.443658 2.126807 1.088652 2.193294 3.543144 8 H 2.184135 1.087755 2.127610 3.500595 4.005117 9 H 1.087755 2.184137 3.391006 4.005097 3.500601 10 H 3.673568 3.191786 2.124867 1.111697 2.174464 11 H 3.724310 3.245648 2.138308 1.108980 2.179630 12 H 3.192059 3.674037 3.308589 2.174459 1.111693 13 H 3.245435 3.723923 3.324769 2.179638 1.108982 14 H 2.126805 3.443659 3.929695 3.543149 2.193296 15 C 3.158416 3.456244 3.571968 3.517611 3.207996 16 C 3.455397 3.158435 2.988877 3.208635 3.516507 17 C 3.379719 3.380309 4.037982 4.763838 4.763086 18 H 3.506872 4.067267 4.094231 3.660265 2.985684 19 H 4.066123 3.506304 2.917637 2.985875 3.658910 20 H 4.450239 4.450734 5.069186 5.780217 5.779477 21 H 2.922907 2.923605 3.878870 4.818384 4.817720 22 O 3.084253 3.595664 4.174446 4.465960 4.041756 23 O 3.594534 3.084100 3.284737 4.042237 4.464903 6 7 8 9 10 6 C 0.000000 7 H 3.929690 0.000000 8 H 3.391004 2.490025 0.000000 9 H 2.127607 4.302412 2.453601 0.000000 10 H 3.308201 2.519274 4.105215 4.733214 0.000000 11 H 3.325123 2.498681 4.161361 4.787086 1.765152 12 H 2.124895 4.207350 4.733779 4.105433 2.262921 13 H 2.138300 4.205800 4.786608 4.161190 2.877417 14 H 1.088654 5.017323 4.302401 2.490012 4.206930 15 C 2.988109 4.274926 4.099886 3.674782 4.621399 16 C 3.570653 3.394435 3.674872 4.099011 4.279252 17 C 4.036860 4.517384 3.377494 3.376679 5.823315 18 H 2.917518 4.894412 4.856392 4.057389 4.693405 19 H 4.092772 3.064750 4.056887 4.855271 3.931966 20 H 5.068171 5.452999 4.345347 4.344676 6.850370 21 H 3.877724 4.385736 2.686429 2.685316 5.795732 22 O 3.284054 4.903855 3.968486 3.164954 5.558836 23 O 4.173010 3.511820 3.164906 3.967217 5.061413 11 12 13 14 15 11 H 0.000000 12 H 2.877030 0.000000 13 H 2.281419 1.765140 0.000000 14 H 4.206225 2.519067 2.498889 0.000000 15 C 3.353323 4.278274 2.857183 3.393064 0.000000 16 C 2.858827 4.620330 3.351200 4.273276 1.345419 17 C 4.827401 5.822551 4.825768 4.515681 2.288934 18 H 3.478895 3.931073 2.339451 3.063951 1.067176 19 H 2.340518 4.692190 3.476591 4.892764 2.245525 20 H 5.734230 6.849563 5.732583 5.451408 2.986173 21 H 5.110561 5.795161 5.109122 4.383993 3.002823 22 O 4.532102 5.060602 3.898796 3.510372 1.404130 23 O 3.900109 5.557959 4.530104 4.902053 2.260964 16 17 18 19 20 16 C 0.000000 17 C 2.288938 0.000000 18 H 2.245526 3.259020 0.000000 19 H 1.067177 3.259028 2.901340 0.000000 20 H 2.986188 1.097516 3.889858 3.889904 0.000000 21 H 3.002812 1.097305 3.905435 3.905401 1.867248 22 O 2.260973 1.457880 2.064274 3.321658 2.081897 23 O 1.404126 1.457881 3.321650 2.064278 2.081894 21 22 23 21 H 0.000000 22 O 2.083468 0.000000 23 O 2.083469 2.334146 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8020819 0.9230800 0.8753058 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0721484854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000395 0.000000 0.000256 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522999088012E-01 A.U. after 11 cycles NFock= 10 Conv=0.24D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.09D-04 Max=5.70D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.63D-05 Max=1.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.11D-05 Max=1.41D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.71D-06 Max=1.99D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.75D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.32D-08 Max=7.62D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 12 RMS=1.60D-08 Max=1.59D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.45D-09 Max=2.76D-08 NDo= 72 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 -0.001217937 -0.000004263 0.000585384 2 6 -0.001215496 0.000003300 0.000583884 3 6 -0.001854359 0.000018829 0.001078815 4 6 -0.001205046 0.000002667 0.000587297 5 6 -0.001207637 -0.000002188 0.000589278 6 6 -0.001859415 -0.000019059 0.001081960 7 1 -0.000219416 -0.000004825 0.000137525 8 1 -0.000099956 -0.000000995 0.000048045 9 1 -0.000100293 0.000000897 0.000048258 10 1 -0.000098469 0.000003100 -0.000030427 11 1 -0.000022197 -0.000008538 0.000079384 12 1 -0.000098757 -0.000002906 -0.000030186 13 1 -0.000022516 0.000008486 0.000079642 14 1 -0.000220210 0.000004899 0.000137957 15 6 0.002271811 0.000000636 -0.001461069 16 6 0.002271087 -0.000001574 -0.001460696 17 6 0.000443948 0.000000980 0.000247808 18 1 0.000225664 0.000001381 -0.000154768 19 1 0.000225590 -0.000001525 -0.000154743 20 1 0.000039669 0.000000379 0.000182265 21 1 -0.000113694 -0.000000186 -0.000049223 22 8 0.002040464 0.000013616 -0.001064360 23 8 0.002037167 -0.000013113 -0.001062029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271811 RMS 0.000782908 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004075586 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.44579 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701158 -0.729083 1.469845 2 6 0 -0.702230 0.732949 1.467950 3 6 0 -1.374348 1.421113 0.532742 4 6 0 -2.211929 0.769872 -0.528093 5 6 0 -2.210416 -0.773414 -0.526392 6 6 0 -1.372097 -1.420658 0.536307 7 1 0 -1.357336 2.509115 0.498828 8 1 0 -0.116400 1.230097 2.237927 9 1 0 -0.114752 -1.223378 2.241218 10 1 0 -3.257138 1.129143 -0.409244 11 1 0 -1.887216 1.137719 -1.522725 12 1 0 -3.254982 -1.134467 -0.407324 13 1 0 -1.884448 -1.142824 -1.520037 14 1 0 -1.353439 -2.508719 0.505198 15 6 0 0.935525 -0.674090 -1.255709 16 6 0 0.934691 0.671314 -1.257318 17 6 0 2.415458 0.001451 0.354551 18 1 0 0.438093 -1.452938 -1.789377 19 1 0 0.436240 1.448262 -1.792802 20 1 0 3.491380 0.001835 0.138199 21 1 0 2.127249 0.002568 1.413418 22 8 0 1.820761 -1.166750 -0.283567 23 8 0 1.819364 1.167386 -0.286407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462033 0.000000 3 C 2.440223 1.341613 0.000000 4 C 2.919084 2.502947 1.500343 0.000000 5 C 2.502956 2.919102 2.576185 1.543288 0.000000 6 C 1.341614 2.440226 2.841774 2.576177 1.500345 7 H 3.443743 2.126765 1.088663 2.193140 3.543137 8 H 2.184096 1.087758 2.127574 3.500559 4.005049 9 H 1.087757 2.184099 3.390988 4.005032 3.500563 10 H 3.676549 3.195056 2.125437 1.111603 2.174643 11 H 3.721177 3.242247 2.137356 1.109073 2.179350 12 H 3.195327 3.677014 3.309305 2.174638 1.111599 13 H 3.242029 3.720783 3.323835 2.179359 1.109075 14 H 2.126763 3.443744 3.929984 3.543142 2.193141 15 C 3.179685 3.475675 3.594989 3.538491 3.230900 16 C 3.474843 3.179685 3.016319 3.231517 3.537399 17 C 3.389816 3.390387 4.050904 4.773075 4.772336 18 H 3.527660 4.085170 4.115501 3.681622 3.011891 19 H 4.084039 3.527080 2.947393 3.012060 3.680276 20 H 4.459248 4.459722 5.083829 5.793234 5.792510 21 H 2.922050 2.922735 3.879309 4.815255 4.814598 22 O 3.102592 3.611391 4.191910 4.480277 4.057593 23 O 3.610269 3.102409 3.306838 4.058048 4.479222 6 7 8 9 10 6 C 0.000000 7 H 3.929980 0.000000 8 H 3.390986 2.490035 0.000000 9 H 2.127571 4.302492 2.453478 0.000000 10 H 3.308917 2.517571 4.108763 4.736443 0.000000 11 H 3.324193 2.499635 4.157742 4.783688 1.765389 12 H 2.125465 4.206882 4.737004 4.108981 2.263612 13 H 2.137346 4.205986 4.783204 4.157566 2.877494 14 H 1.088665 5.017839 4.302483 2.490023 4.206461 15 C 3.015594 4.297488 4.115576 3.692329 4.641828 16 C 3.593705 3.422711 3.692394 4.114723 4.301194 17 C 4.049816 4.532457 3.386293 3.385510 5.833816 18 H 2.947310 4.915009 4.870863 4.074804 4.714514 19 H 4.114066 3.097401 4.074283 4.869761 3.956907 20 H 5.082852 5.470516 4.351271 4.350634 6.863891 21 H 3.878185 4.388802 2.687118 2.686030 5.795074 22 O 3.306207 4.921831 3.981884 3.181816 5.574224 23 O 4.190496 3.536701 3.181725 3.980633 5.078132 11 12 13 14 15 11 H 0.000000 12 H 2.877104 0.000000 13 H 2.280547 1.765379 0.000000 14 H 4.206412 2.517365 2.499843 0.000000 15 C 3.364791 4.300238 2.870858 3.421405 0.000000 16 C 2.872479 4.640764 3.362687 4.295883 1.345405 17 C 4.829935 5.833065 4.828316 4.530810 2.288994 18 H 3.491371 3.956046 2.358583 3.096665 1.067166 19 H 2.359625 4.713296 3.489086 4.913395 2.245469 20 H 5.742665 6.863102 5.741038 5.468989 2.988687 21 H 5.101513 5.794511 5.100078 4.387096 3.000385 22 O 4.538191 5.077353 3.906149 3.535333 1.404071 23 O 3.907442 5.573341 4.536203 4.920067 2.260918 16 17 18 19 20 16 C 0.000000 17 C 2.288997 0.000000 18 H 2.245471 3.259086 0.000000 19 H 1.067167 3.259093 2.901202 0.000000 20 H 2.988700 1.097459 3.892874 3.892916 0.000000 21 H 3.000375 1.097391 3.902517 3.902485 1.867361 22 O 2.260926 1.457928 2.064251 3.321592 2.081933 23 O 1.404067 1.457929 3.321584 2.064255 2.081930 21 22 23 21 H 0.000000 22 O 2.083506 0.000000 23 O 2.083507 2.334138 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7980600 0.9150180 0.8689728 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5410846078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000409 0.000000 0.000264 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527681299067E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.08D-04 Max=5.67D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.59D-05 Max=1.15D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.37D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.68D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.68D-07 Max=4.29D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=8.13D-08 Max=7.40D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 11 RMS=1.57D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.42D-09 Max=2.74D-08 NDo= 72 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 -0.001167419 -0.000002109 0.000571195 2 6 -0.001165204 0.000001268 0.000569851 3 6 -0.001617797 0.000012380 0.000920481 4 6 -0.001110709 0.000001847 0.000539771 5 6 -0.001112863 -0.000001420 0.000541357 6 6 -0.001622330 -0.000012578 0.000923264 7 1 -0.000182994 -0.000003534 0.000112101 8 1 -0.000098424 -0.000000930 0.000048788 9 1 -0.000098733 0.000000843 0.000048979 10 1 -0.000090960 0.000002596 -0.000016406 11 1 -0.000031651 -0.000006633 0.000068740 12 1 -0.000091200 -0.000002423 -0.000016247 13 1 -0.000031885 0.000006587 0.000068961 14 1 -0.000183705 0.000003596 0.000112492 15 6 0.002036086 0.000000526 -0.001286281 16 6 0.002035390 -0.000001332 -0.001285931 17 6 0.000423657 0.000000845 0.000198441 18 1 0.000202248 0.000001412 -0.000136410 19 1 0.000202162 -0.000001536 -0.000136374 20 1 0.000032442 0.000000331 0.000163042 21 1 -0.000099485 -0.000000172 -0.000051821 22 8 0.001888082 0.000013897 -0.000979929 23 8 0.001885292 -0.000013462 -0.000978062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036086 RMS 0.000707454 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004366352 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.70365 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709074 -0.729084 1.473754 2 6 0 -0.710132 0.732945 1.471850 3 6 0 -1.384880 1.421165 0.538677 4 6 0 -2.219322 0.769859 -0.524481 5 6 0 -2.217823 -0.773398 -0.522771 6 6 0 -1.382659 -1.420711 0.542260 7 1 0 -1.371225 2.509298 0.507208 8 1 0 -0.124453 1.230027 2.241986 9 1 0 -0.122829 -1.223315 2.245293 10 1 0 -3.264832 1.129455 -0.410105 11 1 0 -1.889926 1.137332 -1.517803 12 1 0 -3.262694 -1.134766 -0.408175 13 1 0 -1.887173 -1.142440 -1.515097 14 1 0 -1.367383 -2.508903 0.513609 15 6 0 0.948924 -0.674088 -1.264161 16 6 0 0.948086 0.671306 -1.265768 17 6 0 2.418343 0.001457 0.355764 18 1 0 0.453740 -1.452872 -1.799992 19 1 0 0.451879 1.448187 -1.803415 20 1 0 3.496378 0.001862 0.150534 21 1 0 2.119027 0.002557 1.411636 22 8 0 1.830189 -1.166742 -0.288495 23 8 0 1.828779 1.167380 -0.291325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462030 0.000000 3 C 2.440215 1.341545 0.000000 4 C 2.919010 2.502870 1.500266 0.000000 5 C 2.502878 2.919026 2.576154 1.543258 0.000000 6 C 1.341546 2.440218 2.841879 2.576148 1.500268 7 H 3.443803 2.126737 1.088674 2.193012 3.543117 8 H 2.184051 1.087759 2.127550 3.500510 4.004971 9 H 1.087759 2.184053 3.390956 4.004956 3.500515 10 H 3.678993 3.197729 2.125912 1.111523 2.174804 11 H 3.718512 3.239363 2.136526 1.109155 2.179103 12 H 3.198000 3.679458 3.309908 2.174798 1.111519 13 H 3.239138 3.718111 3.323004 2.179112 1.109158 14 H 2.126736 3.443803 3.930186 3.543121 2.193014 15 C 3.201275 3.495420 3.617589 3.559479 3.253891 16 C 3.494604 3.201256 3.043195 3.254488 3.558397 17 C 3.400637 3.401188 4.063684 4.782594 4.781868 18 H 3.548721 4.103334 4.136422 3.703069 3.038129 19 H 4.102215 3.548127 2.976543 3.038275 3.701729 20 H 4.468895 4.469349 5.098211 5.806435 5.805727 21 H 2.921869 2.922539 3.879674 4.812336 4.811684 22 O 3.121686 3.627789 4.209292 4.494959 4.073820 23 O 3.626677 3.121473 3.328801 4.074249 4.493904 6 7 8 9 10 6 C 0.000000 7 H 3.930182 0.000000 8 H 3.390954 2.490066 0.000000 9 H 2.127547 4.302538 2.453345 0.000000 10 H 3.309520 2.516183 4.111652 4.739076 0.000000 11 H 3.323366 2.500402 4.154696 4.780813 1.765623 12 H 2.125940 4.206517 4.739637 4.111871 2.264223 13 H 2.136513 4.206081 4.780320 4.154514 2.877579 14 H 1.088676 5.018207 4.302530 2.490056 4.206092 15 C 3.042512 4.319119 4.131690 3.710333 4.662394 16 C 3.616334 3.449763 3.710371 4.130859 4.323279 17 C 4.062630 4.546761 3.396032 3.395282 5.844435 18 H 2.976498 4.934822 4.885678 4.092610 4.735819 19 H 4.135009 3.128682 4.092069 4.884593 3.982066 20 H 5.097271 5.487077 4.358094 4.357492 6.877481 21 H 3.878571 4.391310 2.688749 2.687688 5.794358 22 O 3.328220 4.939177 3.996056 3.199619 5.589862 23 O 4.207900 3.560678 3.199486 3.994826 5.095137 11 12 13 14 15 11 H 0.000000 12 H 2.877185 0.000000 13 H 2.279775 1.765614 0.000000 14 H 4.206508 2.515977 2.500610 0.000000 15 C 3.377077 4.322344 2.885441 3.448520 0.000000 16 C 2.887042 4.661333 3.374987 4.317558 1.345395 17 C 4.833389 5.843696 4.831780 4.545167 2.289041 18 H 3.504506 3.981234 2.378531 3.128009 1.067159 19 H 2.379550 4.734596 3.502234 4.933242 2.245417 20 H 5.751949 6.876709 5.750338 5.485612 2.991286 21 H 5.093234 5.793802 5.091800 4.389641 2.997812 22 O 4.545241 5.094389 3.914579 3.559387 1.404016 23 O 3.915855 5.588974 4.543258 4.937452 2.260876 16 17 18 19 20 16 C 0.000000 17 C 2.289044 0.000000 18 H 2.245419 3.259145 0.000000 19 H 1.067160 3.259151 2.901062 0.000000 20 H 2.991297 1.097396 3.895953 3.895991 0.000000 21 H 2.997803 1.097477 3.899489 3.899459 1.867478 22 O 2.260883 1.457973 2.064245 3.321533 2.081963 23 O 1.404012 1.457974 3.321526 2.064249 2.081960 21 22 23 21 H 0.000000 22 O 2.083539 0.000000 23 O 2.083539 2.334125 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7941498 0.9069613 0.8625953 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0092385137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000420 0.000000 0.000267 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531895084481E-01 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.07D-04 Max=5.63D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.54D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.10D-05 Max=1.34D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.66D-06 Max=1.91D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.61D-07 Max=4.26D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.95D-08 Max=7.19D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.56D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.40D-09 Max=2.71D-08 NDo= 72 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 -0.001107059 -0.000000688 0.000549669 2 6 -0.001105031 -0.000000039 0.000548446 3 6 -0.001415986 0.000008224 0.000788869 4 6 -0.001018310 0.000001245 0.000492606 5 6 -0.001020054 -0.000000869 0.000493836 6 6 -0.001420059 -0.000008396 0.000791340 7 1 -0.000153400 -0.000002442 0.000091737 8 1 -0.000095267 -0.000000865 0.000048308 9 1 -0.000095554 0.000000789 0.000048482 10 1 -0.000083621 0.000002154 -0.000006493 11 1 -0.000037405 -0.000005126 0.000059549 12 1 -0.000083813 -0.000002005 -0.000006409 13 1 -0.000037558 0.000005092 0.000059739 14 1 -0.000154039 0.000002494 0.000092093 15 6 0.001825014 0.000000444 -0.001134191 16 6 0.001824363 -0.000001143 -0.001133876 17 6 0.000406923 0.000000725 0.000151590 18 1 0.000181144 0.000001407 -0.000120227 19 1 0.000181053 -0.000001514 -0.000120186 20 1 0.000026669 0.000000286 0.000143605 21 1 -0.000084952 -0.000000158 -0.000052972 22 8 0.001734652 0.000014083 -0.000893507 23 8 0.001732291 -0.000013697 -0.000892008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825014 RMS 0.000638666 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004689049 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96151 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717384 -0.729083 1.477900 2 6 0 -0.718426 0.732939 1.475986 3 6 0 -1.395141 1.421198 0.544350 4 6 0 -2.226838 0.769847 -0.520832 5 6 0 -2.225351 -0.773383 -0.519114 6 6 0 -1.392950 -1.420745 0.547951 7 1 0 -1.384214 2.509429 0.514866 8 1 0 -0.133056 1.229954 2.246402 9 1 0 -0.131458 -1.223248 2.249724 10 1 0 -3.272593 1.129731 -0.410323 11 1 0 -1.893356 1.136990 -1.512993 12 1 0 -3.270471 -1.135030 -0.408388 13 1 0 -1.890613 -1.142101 -1.510271 14 1 0 -1.380427 -2.509034 0.521299 15 6 0 0.962272 -0.674087 -1.272451 16 6 0 0.961429 0.671300 -1.274056 17 6 0 2.421433 0.001462 0.356765 18 1 0 0.469313 -1.452806 -1.810416 19 1 0 0.467444 1.448111 -1.813837 20 1 0 3.501433 0.001888 0.162502 21 1 0 2.111201 0.002547 1.409572 22 8 0 1.839782 -1.166733 -0.293473 23 8 0 1.838359 1.167372 -0.296296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462024 0.000000 3 C 2.440200 1.341488 0.000000 4 C 2.918934 2.502789 1.500197 0.000000 5 C 2.502797 2.918948 2.576119 1.543231 0.000000 6 C 1.341488 2.440203 2.841946 2.576113 1.500199 7 H 3.443844 2.126721 1.088685 2.192905 3.543089 8 H 2.184001 1.087760 2.127537 3.500458 4.004889 9 H 1.087760 2.184003 3.390913 4.004875 3.500462 10 H 3.680988 3.199902 2.126307 1.111455 2.174947 11 H 3.716259 3.236930 2.135803 1.109229 2.178886 12 H 3.200176 3.681454 3.310419 2.174941 1.111451 13 H 3.236698 3.715848 3.322267 2.178894 1.109232 14 H 2.126720 3.443844 3.930327 3.543093 2.192907 15 C 3.223150 3.515449 3.639833 3.580545 3.276938 16 C 3.514647 3.223111 3.069588 3.277516 3.579472 17 C 3.412156 3.412687 4.076404 4.792391 4.791675 18 H 3.570020 4.121729 4.157043 3.724573 3.064358 19 H 4.120621 3.569411 3.005161 3.064484 3.723236 20 H 4.479174 4.479608 5.112405 5.819776 5.819081 21 H 2.922473 2.923128 3.880157 4.809761 4.809115 22 O 3.141400 3.644745 4.226589 4.509926 4.090348 23 O 3.643643 3.141157 3.350617 4.090755 4.508872 6 7 8 9 10 6 C 0.000000 7 H 3.930323 0.000000 8 H 3.390911 2.490114 0.000000 9 H 2.127534 4.302558 2.453204 0.000000 10 H 3.310027 2.515058 4.113991 4.741212 0.000000 11 H 3.322636 2.501005 4.152150 4.778394 1.765851 12 H 2.126335 4.206239 4.741775 4.114212 2.264763 13 H 2.135787 4.206101 4.777891 4.151960 2.877669 14 H 1.088687 5.018469 4.302551 2.490105 4.205808 15 C 3.068947 4.339962 4.148186 3.728746 4.683067 16 C 3.638608 3.475773 3.728756 4.147378 4.345474 17 C 4.075383 4.560465 3.406660 3.405945 5.855198 18 H 3.005153 4.953968 4.900798 4.110762 4.757271 19 H 4.155652 3.158779 4.110198 4.899732 4.007380 20 H 5.111501 5.502859 4.365809 4.365243 6.891124 21 H 3.879076 4.393505 2.691376 2.690344 5.793773 22 O 3.350086 4.955978 4.010880 3.218203 5.605692 23 O 4.225218 3.583863 3.218028 4.009671 5.112363 11 12 13 14 15 11 H 0.000000 12 H 2.877268 0.000000 13 H 2.279094 1.765844 0.000000 14 H 4.206534 2.514850 2.501214 0.000000 15 C 3.390055 4.344558 2.900784 3.474595 0.000000 16 C 2.902371 4.682007 3.387973 4.338446 1.345388 17 C 4.837646 5.854472 4.836041 4.558926 2.289074 18 H 3.518197 4.006575 2.399140 3.158172 1.067154 19 H 2.400141 4.756039 3.515932 4.952422 2.245368 20 H 5.761899 6.890368 5.760298 5.501457 2.993889 21 H 5.085747 5.793225 5.084311 4.391872 2.995182 22 O 4.553096 5.111643 3.923907 3.582649 1.403966 23 O 3.925172 5.604799 4.551114 4.954292 2.260836 16 17 18 19 20 16 C 0.000000 17 C 2.289076 0.000000 18 H 2.245370 3.259193 0.000000 19 H 1.067155 3.259199 2.900920 0.000000 20 H 2.993899 1.097332 3.899012 3.899047 0.000000 21 H 2.995173 1.097564 3.896430 3.896403 1.867599 22 O 2.260843 1.458014 2.064253 3.321480 2.081988 23 O 1.403962 1.458015 3.321473 2.064257 2.081985 21 22 23 21 H 0.000000 22 O 2.083565 0.000000 23 O 2.083565 2.334107 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7903461 0.8989246 0.8561863 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.4772823094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000426 0.000000 0.000267 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535685879155E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.06D-04 Max=5.60D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.50D-05 Max=1.14D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.63D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.55D-07 Max=4.22D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.78D-08 Max=7.08D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.52D-08 Max=1.54D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=2.69D-08 NDo= 72 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 -0.001039471 0.000000168 0.000522095 2 6 -0.001037598 -0.000000791 0.000520968 3 6 -0.001243927 0.000005563 0.000679838 4 6 -0.000928633 0.000000844 0.000446503 5 6 -0.000929995 -0.000000512 0.000447414 6 6 -0.001247592 -0.000005712 0.000682043 7 1 -0.000129549 -0.000001624 0.000075635 8 1 -0.000090849 -0.000000802 0.000046824 9 1 -0.000091121 0.000000735 0.000046987 10 1 -0.000076446 0.000001767 0.000000097 11 1 -0.000040196 -0.000003960 0.000051701 12 1 -0.000076592 -0.000001648 0.000000110 13 1 -0.000040274 0.000003942 0.000051865 14 1 -0.000130126 0.000001666 0.000075961 15 6 0.001635533 0.000000368 -0.001001305 16 6 0.001634933 -0.000000974 -0.001001024 17 6 0.000392387 0.000000616 0.000108444 18 1 0.000162179 0.000001380 -0.000105984 19 1 0.000162091 -0.000001471 -0.000105944 20 1 0.000022267 0.000000244 0.000124545 21 1 -0.000070675 -0.000000140 -0.000052745 22 8 0.001582834 0.000014019 -0.000807615 23 8 0.001580822 -0.000013680 -0.000806413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635533 RMS 0.000575718 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004993976 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.21938 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726030 -0.729081 1.482247 2 6 0 -0.727057 0.732932 1.480324 3 6 0 -1.405187 1.421218 0.549809 4 6 0 -2.234448 0.769836 -0.517165 5 6 0 -2.232971 -0.773370 -0.515440 6 6 0 -1.403027 -1.420767 0.553428 7 1 0 -1.396472 2.509523 0.521931 8 1 0 -0.142128 1.229877 2.251120 9 1 0 -0.140557 -1.223178 2.254459 10 1 0 -3.280406 1.129976 -0.410039 11 1 0 -1.897360 1.136688 -1.508289 12 1 0 -3.278297 -1.135265 -0.408106 13 1 0 -1.894620 -1.141800 -1.505551 14 1 0 -1.392741 -2.509128 0.528397 15 6 0 0.975577 -0.674088 -1.280600 16 6 0 0.974729 0.671295 -1.282202 17 6 0 2.424753 0.001467 0.357528 18 1 0 0.484819 -1.452740 -1.820667 19 1 0 0.482941 1.448036 -1.824084 20 1 0 3.506556 0.001913 0.173955 21 1 0 2.103918 0.002537 1.407240 22 8 0 1.849487 -1.166720 -0.298464 23 8 0 1.848052 1.167362 -0.301280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462015 0.000000 3 C 2.440181 1.341439 0.000000 4 C 2.918857 2.502709 1.500135 0.000000 5 C 2.502716 2.918870 2.576082 1.543208 0.000000 6 C 1.341439 2.440183 2.841988 2.576077 1.500137 7 H 3.443872 2.126713 1.088696 2.192814 3.543057 8 H 2.183947 1.087760 2.127531 3.500406 4.004807 9 H 1.087760 2.183949 3.390863 4.004795 3.500410 10 H 3.682619 3.201673 2.126635 1.111397 2.175076 11 H 3.714352 3.234878 2.135171 1.109295 2.178694 12 H 3.201951 3.683091 3.310853 2.175069 1.111393 13 H 3.234637 3.713930 3.321613 2.178702 1.109298 14 H 2.126712 3.443872 3.930424 3.543061 2.192815 15 C 3.245276 3.535728 3.661795 3.601668 3.300017 16 C 3.534942 3.245216 3.095586 3.300578 3.600601 17 C 3.424343 3.424853 4.089145 4.802462 4.801754 18 H 3.591528 4.140332 4.177429 3.746115 3.090557 19 H 4.139236 3.590903 3.033334 3.090663 3.744779 20 H 4.490074 4.490486 5.126491 5.833222 5.832539 21 H 2.923952 2.924592 3.880936 4.807651 4.807010 22 O 3.161605 3.662150 4.243806 4.525108 4.107100 23 O 3.661060 3.161334 3.372294 4.107486 4.524053 6 7 8 9 10 6 C 0.000000 7 H 3.930421 0.000000 8 H 3.390861 2.490174 0.000000 9 H 2.127529 4.302561 2.453058 0.000000 10 H 3.310455 2.514145 4.115889 4.742946 0.000000 11 H 3.321990 2.501471 4.150021 4.776358 1.766073 12 H 2.126664 4.206033 4.743516 4.116114 2.265243 13 H 2.135154 4.206066 4.775841 4.149824 2.877762 14 H 1.088698 5.018656 4.302554 2.490166 4.205594 15 C 3.094987 4.360173 4.165020 3.747519 4.703819 16 C 3.660599 3.500939 3.747500 4.164237 4.367749 17 C 4.088157 4.573743 3.418123 3.417444 5.866134 18 H 3.033366 4.972579 4.916192 4.129218 4.778829 19 H 4.176058 3.187904 4.128631 4.915145 4.032798 20 H 5.125624 5.518049 4.374403 4.373874 6.904812 21 H 3.879878 4.395620 2.695036 2.694035 5.793494 22 O 3.371810 4.972329 4.026237 3.237419 5.621660 23 O 4.242458 3.606384 3.237201 4.025053 5.129748 11 12 13 14 15 11 H 0.000000 12 H 2.877353 0.000000 13 H 2.278491 1.766066 0.000000 14 H 4.206508 2.513933 2.501682 0.000000 15 C 3.403604 4.366850 2.916743 3.499825 0.000000 16 C 2.918321 4.702758 3.401524 4.358702 1.345384 17 C 4.842588 5.865419 4.840982 4.572259 2.289093 18 H 3.532349 4.032017 2.420271 3.187364 1.067153 19 H 2.421259 4.777588 3.530086 4.971066 2.245323 20 H 5.772345 6.904071 5.770747 5.516708 2.996425 21 H 5.079058 5.792954 5.077614 4.394025 2.992567 22 O 4.561603 5.129052 3.933957 3.605246 1.403921 23 O 3.935216 5.620761 4.559615 4.970683 2.260800 16 17 18 19 20 16 C 0.000000 17 C 2.289095 0.000000 18 H 2.245324 3.259232 0.000000 19 H 1.067154 3.259237 2.900778 0.000000 20 H 2.996434 1.097268 3.901977 3.902010 0.000000 21 H 2.992559 1.097648 3.893417 3.893391 1.867722 22 O 2.260805 1.458053 2.064274 3.321432 2.082009 23 O 1.403917 1.458054 3.321426 2.064277 2.082007 21 22 23 21 H 0.000000 22 O 2.083585 0.000000 23 O 2.083585 2.334084 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7866441 0.8909194 0.8497566 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.9457381482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000429 0.000000 0.000264 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539092808560E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.04D-04 Max=5.57D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.47D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.09D-05 Max=1.28D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.61D-06 Max=1.84D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.50D-07 Max=4.18D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.63D-08 Max=7.00D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.52D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=2.67D-08 NDo= 72 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 -0.000967167 0.000000620 0.000489997 2 6 -0.000965422 -0.000001151 0.000488942 3 6 -0.001096767 0.000003855 0.000589378 4 6 -0.000842473 0.000000604 0.000402128 5 6 -0.000843472 -0.000000316 0.000402750 6 6 -0.001100079 -0.000003981 0.000591356 7 1 -0.000110371 -0.000001062 0.000062991 8 1 -0.000085519 -0.000000737 0.000044575 9 1 -0.000085779 0.000000681 0.000044731 10 1 -0.000069480 0.000001437 0.000004127 11 1 -0.000040741 -0.000003073 0.000045029 12 1 -0.000069582 -0.000001347 0.000004075 13 1 -0.000040747 0.000003076 0.000045172 14 1 -0.000110896 0.000001096 0.000063290 15 6 0.001464928 0.000000289 -0.000884656 16 6 0.001464383 -0.000000817 -0.000884414 17 6 0.000378804 0.000000522 0.000069916 18 1 0.000145153 0.000001339 -0.000093437 19 1 0.000145070 -0.000001417 -0.000093400 20 1 0.000019067 0.000000207 0.000106389 21 1 -0.000057159 -0.000000125 -0.000051310 22 8 0.001434981 0.000013645 -0.000724299 23 8 0.001433270 -0.000013343 -0.000723331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464928 RMS 0.000517974 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005246917 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.47726 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734959 -0.729078 1.486765 2 6 0 -0.735970 0.732924 1.484832 3 6 0 -1.415072 1.421230 0.555100 4 6 0 -2.242125 0.769827 -0.513496 5 6 0 -2.240656 -0.773358 -0.511766 6 6 0 -1.412942 -1.420780 0.558737 7 1 0 -1.408162 2.509591 0.528530 8 1 0 -0.151590 1.229798 2.256089 9 1 0 -0.150048 -1.223105 2.259446 10 1 0 -3.288255 1.130194 -0.409385 11 1 0 -1.901803 1.136421 -1.503677 12 1 0 -3.286158 -1.135475 -0.407461 13 1 0 -1.899059 -1.141531 -1.500926 14 1 0 -1.404488 -2.509197 0.535029 15 6 0 0.988849 -0.674089 -1.288626 16 6 0 0.987996 0.671292 -1.290226 17 6 0 2.428328 0.001472 0.358036 18 1 0 0.500272 -1.452674 -1.830765 19 1 0 0.498384 1.447961 -1.834179 20 1 0 3.511765 0.001937 0.184773 21 1 0 2.097298 0.002527 1.404663 22 8 0 1.859261 -1.166705 -0.303439 23 8 0 1.857815 1.167348 -0.306249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462004 0.000000 3 C 2.440159 1.341397 0.000000 4 C 2.918785 2.502634 1.500079 0.000000 5 C 2.502640 2.918796 2.576045 1.543187 0.000000 6 C 1.341397 2.440161 2.842012 2.576041 1.500081 7 H 3.443892 2.126710 1.088707 2.192735 3.543024 8 H 2.183890 1.087760 2.127533 3.500358 4.004729 9 H 1.087759 2.183892 3.390809 4.004718 3.500361 10 H 3.683965 3.203130 2.126911 1.111347 2.175191 11 H 3.712728 3.233135 2.134616 1.109355 2.178523 12 H 3.203414 3.684446 3.311227 2.175184 1.111343 13 H 3.232884 3.712291 3.321028 2.178532 1.109358 14 H 2.126709 3.443892 3.930492 3.543027 2.192736 15 C 3.267618 3.556228 3.683547 3.622832 3.323111 16 C 3.555459 3.267538 3.121277 3.323658 3.621768 17 C 3.437167 3.437655 4.101983 4.812802 4.812102 18 H 3.613225 4.159125 4.197644 3.767685 3.116715 19 H 4.158041 3.612581 3.061157 3.116803 3.766348 20 H 4.501581 4.501972 5.140550 5.846750 5.846075 21 H 2.926374 2.926998 3.882166 4.806108 4.805470 22 O 3.182188 3.679908 4.260956 4.540445 4.124007 23 O 3.678832 3.181889 3.393842 4.124376 4.539388 6 7 8 9 10 6 C 0.000000 7 H 3.930489 0.000000 8 H 3.390807 2.490241 0.000000 9 H 2.127531 4.302550 2.452906 0.000000 10 H 3.310820 2.513398 4.117444 4.744367 0.000000 11 H 3.321417 2.501828 4.148230 4.774631 1.766286 12 H 2.126941 4.205883 4.744948 4.117676 2.265670 13 H 2.134596 4.205991 4.774098 4.148022 2.877857 14 H 1.088708 5.018793 4.302544 2.490234 4.205432 15 C 3.120720 4.379901 4.182151 3.766606 4.724629 16 C 3.682381 3.525449 3.766555 4.181394 4.390080 17 C 4.101028 4.586761 3.430359 3.429719 5.877267 18 H 3.061229 4.990785 4.931831 4.147945 4.800465 19 H 4.196294 3.216266 4.147331 4.930804 4.058282 20 H 5.139719 5.532827 4.383852 4.383363 6.918545 21 H 3.881131 4.397866 2.699743 2.698776 5.793668 22 O 3.393406 4.988323 4.042020 3.257128 5.637720 23 O 4.259631 3.628371 3.256867 4.040862 5.147238 11 12 13 14 15 11 H 0.000000 12 H 2.877436 0.000000 13 H 2.277955 1.766280 0.000000 14 H 4.206444 2.513182 2.502044 0.000000 15 C 3.417610 4.389192 2.933187 3.524401 0.000000 16 C 2.934765 4.723565 3.415524 4.378475 1.345382 17 C 4.848104 5.876562 4.846490 4.585331 2.289100 18 H 3.546881 4.057519 2.441801 3.215795 1.067153 19 H 2.442783 4.799211 3.544610 4.989306 2.245280 20 H 5.783134 6.917818 5.781533 5.531548 2.998837 21 H 5.073161 5.793137 5.071705 4.396309 2.990030 22 O 4.570619 5.146565 3.944563 3.627309 1.403880 23 O 3.945823 5.636816 4.568619 4.986718 2.260765 16 17 18 19 20 16 C 0.000000 17 C 2.289101 0.000000 18 H 2.245281 3.259262 0.000000 19 H 1.067155 3.259267 2.900637 0.000000 20 H 2.998845 1.097204 3.904789 3.904820 0.000000 21 H 2.990021 1.097730 3.890514 3.890489 1.867847 22 O 2.260770 1.458089 2.064305 3.321389 2.082029 23 O 1.403877 1.458090 3.321384 2.064308 2.082027 21 22 23 21 H 0.000000 22 O 2.083598 0.000000 23 O 2.083598 2.334055 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830395 0.8829543 0.8433148 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.4150093745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000428 0.000000 0.000258 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542150120248E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.92D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.03D-04 Max=5.54D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.43D-05 Max=1.13D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.25D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.59D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.45D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.49D-08 Max=6.91D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.47D-08 Max=1.50D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=2.65D-08 NDo= 72 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 -0.000892454 0.000000810 0.000454946 2 6 -0.000890813 -0.000001258 0.000453947 3 6 -0.000970024 0.000002748 0.000513806 4 6 -0.000760539 0.000000483 0.000360049 5 6 -0.000761196 -0.000000235 0.000360407 6 6 -0.000973028 -0.000002857 0.000515589 7 1 -0.000094883 -0.000000702 0.000053056 8 1 -0.000079595 -0.000000673 0.000041791 9 1 -0.000079849 0.000000624 0.000041944 10 1 -0.000062787 0.000001153 0.000006294 11 1 -0.000039692 -0.000002405 0.000039356 12 1 -0.000062846 -0.000001095 0.000006180 13 1 -0.000039630 0.000002432 0.000039482 14 1 -0.000095364 0.000000732 0.000053333 15 6 0.001310856 0.000000208 -0.000781763 16 6 0.001310366 -0.000000670 -0.000781553 17 6 0.000365085 0.000000438 0.000036654 18 1 0.000129853 0.000001293 -0.000082360 19 1 0.000129775 -0.000001360 -0.000082326 20 1 0.000016832 0.000000175 0.000089560 21 1 -0.000044790 -0.000000111 -0.000048900 22 8 0.001293093 0.000012971 -0.000645136 23 8 0.001291629 -0.000012702 -0.000644355 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310856 RMS 0.000464950 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005431904 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.73514 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744126 -0.729074 1.491422 2 6 0 -0.745120 0.732916 1.489478 3 6 0 -1.424843 1.421235 0.560263 4 6 0 -2.249846 0.769820 -0.509838 5 6 0 -2.248383 -0.773348 -0.508106 6 6 0 -1.422744 -1.420786 0.563918 7 1 0 -1.419429 2.509641 0.534774 8 1 0 -0.161373 1.229717 2.261261 9 1 0 -0.159863 -1.223030 2.264637 10 1 0 -3.296130 1.130389 -0.408471 11 1 0 -1.906570 1.136183 -1.499146 12 1 0 -3.294040 -1.135665 -0.406566 13 1 0 -1.903812 -1.141289 -1.496382 14 1 0 -1.415814 -2.509248 0.541307 15 6 0 1.002097 -0.674092 -1.296547 16 6 0 1.001239 0.671290 -1.298145 17 6 0 2.432171 0.001477 0.358280 18 1 0 0.515688 -1.452609 -1.840734 19 1 0 0.513790 1.447888 -1.844144 20 1 0 3.517078 0.001960 0.194870 21 1 0 2.091428 0.002518 1.401867 22 8 0 1.869067 -1.166688 -0.308373 23 8 0 1.867611 1.167333 -0.311177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461992 0.000000 3 C 2.440136 1.341360 0.000000 4 C 2.918718 2.502564 1.500029 0.000000 5 C 2.502570 2.918728 2.576009 1.543169 0.000000 6 C 1.341361 2.440137 2.842025 2.576005 1.500031 7 H 3.443906 2.126712 1.088717 2.192666 3.542989 8 H 2.183831 1.087759 2.127541 3.500316 4.004656 9 H 1.087758 2.183832 3.390753 4.004646 3.500319 10 H 3.685094 3.204348 2.127146 1.111303 2.175296 11 H 3.711328 3.231636 2.134124 1.109411 2.178372 12 H 3.204643 3.685590 3.311555 2.175288 1.111299 13 H 3.231372 3.710873 3.320502 2.178381 1.109414 14 H 2.126711 3.443906 3.930539 3.542993 2.192667 15 C 3.290150 3.576923 3.705156 3.644026 3.346208 16 C 3.576171 3.290048 3.146741 3.346744 3.642963 17 C 3.450591 3.451057 4.114982 4.823408 4.822713 18 H 3.635092 4.178095 4.217752 3.789282 3.142830 19 H 4.177023 3.634430 3.088719 3.142903 3.787939 20 H 4.513681 4.514049 5.154652 5.860344 5.859676 21 H 2.929781 2.930386 3.883970 4.805209 4.804573 22 O 3.203053 3.697938 4.278051 4.555886 4.141015 23 O 3.696876 3.202724 3.415279 4.141369 4.554824 6 7 8 9 10 6 C 0.000000 7 H 3.930536 0.000000 8 H 3.390751 2.490315 0.000000 9 H 2.127539 4.302530 2.452750 0.000000 10 H 3.311134 2.512778 4.118742 4.745552 0.000000 11 H 3.320906 2.502104 4.146700 4.773148 1.766489 12 H 2.127178 4.205775 4.746150 4.118984 2.266055 13 H 2.134100 4.205890 4.772593 4.146482 2.877954 14 H 1.088718 5.018894 4.302525 2.490308 4.205308 15 C 3.146226 4.399281 4.199541 3.785963 4.745480 16 C 3.704019 3.549474 3.785879 4.198812 4.412445 17 C 4.114060 4.599659 3.443310 3.442711 5.888615 18 H 3.088832 5.008707 4.947691 4.166911 4.822158 19 H 4.216423 3.244057 4.166268 4.946685 4.083804 20 H 5.153857 5.547350 4.394127 4.393681 6.932328 21 H 3.882957 4.400413 2.705492 2.704561 5.794411 22 O 3.414891 5.004048 4.058135 3.277212 5.653834 23 O 4.276750 3.649939 3.276904 4.057007 5.164789 11 12 13 14 15 11 H 0.000000 12 H 2.877516 0.000000 13 H 2.277475 1.766484 0.000000 14 H 4.206359 2.512554 2.502325 0.000000 15 C 3.431980 4.411566 2.950003 3.548493 0.000000 16 C 2.951590 4.744410 3.429878 4.397903 1.345382 17 C 4.854098 5.887918 4.852467 4.598285 2.289095 18 H 3.561722 4.083053 2.463631 3.243656 1.067157 19 H 2.464615 4.820887 3.559435 5.007262 2.245240 20 H 5.794144 6.931612 5.792529 5.546134 3.001082 21 H 5.068043 5.793890 5.066566 4.398895 2.987621 22 O 4.580021 5.164135 3.955582 3.648955 1.403843 23 O 3.956852 5.652923 4.577999 5.002485 2.260733 16 17 18 19 20 16 C 0.000000 17 C 2.289096 0.000000 18 H 2.245241 3.259284 0.000000 19 H 1.067158 3.259289 2.900500 0.000000 20 H 3.001089 1.097144 3.907402 3.907431 0.000000 21 H 2.987613 1.097808 3.887777 3.887753 1.867972 22 O 2.260738 1.458122 2.064344 3.321351 2.082049 23 O 1.403839 1.458123 3.321346 2.064347 2.082047 21 22 23 21 H 0.000000 22 O 2.083605 0.000000 23 O 2.083605 2.334023 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7795284 0.8750362 0.8368681 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.8854206309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000425 0.000000 0.000250 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544888316667E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.02D-04 Max=5.51D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.40D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.23D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.58D-06 Max=1.79D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.40D-07 Max=4.11D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=7.36D-08 Max=6.83D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.45D-08 Max=1.48D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=2.63D-08 NDo= 72 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 -0.000817327 0.000000838 0.000418385 2 6 -0.000815768 -0.000001216 0.000417421 3 6 -0.000859773 0.000002022 0.000449937 4 6 -0.000683404 0.000000440 0.000320700 5 6 -0.000683737 -0.000000228 0.000320815 6 6 -0.000862513 -0.000002110 0.000451558 7 1 -0.000082229 -0.000000486 0.000045179 8 1 -0.000073354 -0.000000607 0.000038680 9 1 -0.000073604 0.000000567 0.000038831 10 1 -0.000056429 0.000000914 0.000007193 11 1 -0.000037609 -0.000001906 0.000034507 12 1 -0.000056446 -0.000000887 0.000007018 13 1 -0.000037482 0.000001958 0.000034620 14 1 -0.000082672 0.000000511 0.000045437 15 6 0.001171333 0.000000125 -0.000690567 16 6 0.001170891 -0.000000533 -0.000690386 17 6 0.000350383 0.000000369 0.000008989 18 1 0.000116073 0.000001248 -0.000072543 19 1 0.000115999 -0.000001306 -0.000072511 20 1 0.000015304 0.000000148 0.000074359 21 1 -0.000033834 -0.000000098 -0.000045779 22 8 0.001158725 0.000012061 -0.000571236 23 8 0.001157472 -0.000011824 -0.000570604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171333 RMS 0.000416267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005546730 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 7.99302 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753490 -0.729070 1.496192 2 6 0 -0.754466 0.732908 1.494238 3 6 0 -1.434541 1.421237 0.565333 4 6 0 -2.257597 0.769813 -0.506199 5 6 0 -2.256135 -0.773338 -0.504467 6 6 0 -1.432473 -1.420789 0.569006 7 1 0 -1.430393 2.509679 0.540754 8 1 0 -0.171417 1.229635 2.266594 9 1 0 -0.169943 -1.222954 2.269993 10 1 0 -3.304020 1.130564 -0.407388 11 1 0 -1.911568 1.135971 -1.494684 12 1 0 -3.301935 -1.135840 -0.405511 13 1 0 -1.908786 -1.141068 -1.491908 14 1 0 -1.426839 -2.509286 0.547324 15 6 0 1.015330 -0.674095 -1.304378 16 6 0 1.014467 0.671288 -1.305974 17 6 0 2.436292 0.001481 0.358258 18 1 0 0.531082 -1.452547 -1.850592 19 1 0 0.529174 1.447816 -1.853998 20 1 0 3.522508 0.001981 0.204193 21 1 0 2.086363 0.002509 1.398878 22 8 0 1.878879 -1.166670 -0.313251 23 8 0 1.877412 1.167317 -0.316050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461980 0.000000 3 C 2.440113 1.341329 0.000000 4 C 2.918657 2.502501 1.499985 0.000000 5 C 2.502507 2.918666 2.575975 1.543152 0.000000 6 C 1.341330 2.440114 2.842029 2.575972 1.499986 7 H 3.443915 2.126716 1.088727 2.192604 3.542956 8 H 2.183770 1.087757 2.127553 3.500280 4.004588 9 H 1.087757 2.183771 3.390696 4.004579 3.500282 10 H 3.686063 3.205392 2.127352 1.111264 2.175392 11 H 3.710102 3.230324 2.133682 1.109463 2.178237 12 H 3.205699 3.686579 3.311848 2.175383 1.111259 13 H 3.230046 3.709624 3.320023 2.178246 1.109467 14 H 2.126715 3.443916 3.930572 3.542959 2.192604 15 C 3.312845 3.597789 3.726675 3.665243 3.369301 16 C 3.597056 3.312719 3.172043 3.369829 3.664178 17 C 3.464579 3.465021 4.128189 4.834275 4.833582 18 H 3.657117 4.197229 4.237806 3.810906 3.168904 19 H 4.196170 3.656434 3.116095 3.168965 3.809555 20 H 4.526352 4.526696 5.168854 5.873997 5.873333 21 H 2.934185 2.934772 3.886432 4.805004 4.804368 22 O 3.224119 3.716169 4.295105 4.571392 4.158078 23 O 3.715124 3.223760 3.436618 4.158420 4.570323 6 7 8 9 10 6 C 0.000000 7 H 3.930569 0.000000 8 H 3.390694 2.490392 0.000000 9 H 2.127551 4.302504 2.452591 0.000000 10 H 3.311410 2.512252 4.119853 4.746562 0.000000 11 H 3.320447 2.502321 4.145371 4.771852 1.766682 12 H 2.127385 4.205697 4.747184 4.120107 2.266405 13 H 2.133656 4.205773 4.771270 4.145139 2.878051 14 H 1.088728 5.018971 4.302499 2.490387 4.205210 15 C 3.171570 4.418426 4.217155 3.805554 4.766359 16 C 3.725567 3.573154 3.805432 4.216458 4.434831 17 C 4.127300 4.612550 3.456914 3.456361 5.900189 18 H 3.116249 5.026446 4.963751 4.186092 4.843894 19 H 4.236497 3.271436 4.185416 4.962769 4.109344 20 H 5.168095 5.561749 4.405192 4.404792 6.946166 21 H 3.885443 4.403391 2.712257 2.711368 5.795803 22 O 3.436277 5.019576 4.074505 3.297572 5.669972 23 O 4.293827 3.671188 3.297215 4.073410 5.182367 11 12 13 14 15 11 H 0.000000 12 H 2.877592 0.000000 13 H 2.277042 1.766678 0.000000 14 H 4.206264 2.512018 2.502551 0.000000 15 C 3.446634 4.433954 2.967100 3.572243 0.000000 16 C 2.968708 4.765278 3.444505 4.417097 1.345384 17 C 4.860489 5.899499 4.858831 4.611235 2.289082 18 H 3.576819 4.108598 2.485684 3.271109 1.067162 19 H 2.486680 4.842601 3.574504 5.025037 2.245204 20 H 5.805282 6.945459 5.803644 5.560598 3.003133 21 H 5.063683 5.795292 5.062176 4.401914 2.985380 22 O 4.589708 5.181726 3.966899 3.670283 1.403809 23 O 3.968190 5.669053 4.587655 5.018058 2.260703 16 17 18 19 20 16 C 0.000000 17 C 2.289082 0.000000 18 H 2.245205 3.259301 0.000000 19 H 1.067163 3.259305 2.900366 0.000000 20 H 3.003139 1.097088 3.909786 3.909814 0.000000 21 H 2.985373 1.097880 3.885247 3.885223 1.868097 22 O 2.260707 1.458153 2.064388 3.321317 2.082070 23 O 1.403805 1.458154 3.321312 2.064391 2.082067 21 22 23 21 H 0.000000 22 O 2.083606 0.000000 23 O 2.083607 2.333989 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7761075 0.8671708 0.8304227 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.3572536821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000419 0.000000 0.000241 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547334966490E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.01D-04 Max=5.49D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.37D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.08D-05 Max=1.20D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.56D-06 Max=1.76D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.36D-07 Max=4.07D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 42 RMS=7.23D-08 Max=6.74D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.43D-08 Max=1.47D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.32D-09 Max=2.61D-08 NDo= 72 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 -0.000743406 0.000000783 0.000381530 2 6 -0.000741905 -0.000001096 0.000380589 3 6 -0.000762759 0.000001535 0.000395156 4 6 -0.000611462 0.000000444 0.000284367 5 6 -0.000611484 -0.000000267 0.000284254 6 6 -0.000765272 -0.000001604 0.000396641 7 1 -0.000071706 -0.000000360 0.000038820 8 1 -0.000067020 -0.000000541 0.000035411 9 1 -0.000067271 0.000000508 0.000035563 10 1 -0.000050456 0.000000711 0.000007302 11 1 -0.000034944 -0.000001529 0.000030328 12 1 -0.000050430 -0.000000714 0.000007067 13 1 -0.000034751 0.000001609 0.000030432 14 1 -0.000072120 0.000000384 0.000039064 15 6 0.001044687 0.000000046 -0.000609388 16 6 0.001044287 -0.000000408 -0.000609231 17 6 0.000334127 0.000000306 -0.000013046 18 1 0.000103625 0.000001207 -0.000063806 19 1 0.000103557 -0.000001257 -0.000063778 20 1 0.000014227 0.000000122 0.000060965 21 1 -0.000024437 -0.000000084 -0.000042213 22 8 0.001033000 0.000011001 -0.000503274 23 8 0.001031913 -0.000010795 -0.000502754 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044687 RMS 0.000371612 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005601716 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.25090 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763018 -0.729066 1.501054 2 6 0 -0.763973 0.732900 1.499087 3 6 0 -1.444195 1.421236 0.570333 4 6 0 -2.265365 0.769807 -0.502585 5 6 0 -2.263901 -0.773329 -0.500856 6 6 0 -1.442158 -1.420788 0.574026 7 1 0 -1.441145 2.509708 0.546543 8 1 0 -0.181675 1.229552 2.272053 9 1 0 -0.180240 -1.222876 2.275478 10 1 0 -3.311920 1.130722 -0.406197 11 1 0 -1.916731 1.135780 -1.490277 12 1 0 -3.309833 -1.136003 -0.404364 13 1 0 -1.913909 -1.140864 -1.487493 14 1 0 -1.437655 -2.509316 0.553151 15 6 0 1.028555 -0.674099 -1.312131 16 6 0 1.027688 0.671287 -1.313725 17 6 0 2.440691 0.001485 0.357979 18 1 0 0.546466 -1.452487 -1.860356 19 1 0 0.544547 1.447748 -1.863758 20 1 0 3.528069 0.002002 0.212727 21 1 0 2.082122 0.002500 1.395725 22 8 0 1.888674 -1.166652 -0.318061 23 8 0 1.887197 1.167301 -0.320855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461968 0.000000 3 C 2.440090 1.341302 0.000000 4 C 2.918602 2.502445 1.499945 0.000000 5 C 2.502450 2.918610 2.575943 1.543138 0.000000 6 C 1.341302 2.440091 2.842028 2.575940 1.499946 7 H 3.443923 2.126722 1.088736 2.192547 3.542924 8 H 2.183708 1.087755 2.127569 3.500250 4.004526 9 H 1.087755 2.183710 3.390638 4.004518 3.500252 10 H 3.686912 3.206307 2.127536 1.111228 2.175480 11 H 3.709012 3.229158 2.133282 1.109513 2.178114 12 H 3.206631 3.687455 3.312116 2.175471 1.111223 13 H 3.228860 3.708504 3.319584 2.178125 1.109517 14 H 2.126722 3.443923 3.930595 3.542927 2.192548 15 C 3.335681 3.618805 3.748145 3.686481 3.392386 16 C 3.618093 3.335530 3.197233 3.392912 3.685408 17 C 3.479091 3.479507 4.141633 4.845395 4.844700 18 H 3.679288 4.216518 4.257847 3.832561 3.194943 19 H 4.215472 3.678582 3.143342 3.194997 3.831197 20 H 4.539567 4.539886 5.183195 5.887705 5.887041 21 H 2.939576 2.940141 3.889601 4.805516 4.804878 22 O 3.245324 3.734550 4.312125 4.586934 4.175164 23 O 3.733523 3.244934 3.457870 4.175499 4.585855 6 7 8 9 10 6 C 0.000000 7 H 3.930593 0.000000 8 H 3.390637 2.490472 0.000000 9 H 2.127568 4.302474 2.452431 0.000000 10 H 3.311654 2.511795 4.120829 4.747444 0.000000 11 H 3.320032 2.502498 4.144194 4.770699 1.766864 12 H 2.127571 4.205642 4.748098 4.121098 2.266727 13 H 2.133253 4.205649 4.770083 4.143945 2.878148 14 H 1.088737 5.019030 4.302469 2.490468 4.205128 15 C 3.196805 4.437422 4.234964 3.825347 4.787256 16 C 3.747069 3.596599 3.825183 4.234303 4.457228 17 C 4.140780 4.625515 3.471114 3.470611 5.911994 18 H 3.143541 5.044080 4.979992 4.205466 4.865664 19 H 4.256559 3.298528 4.204753 4.979038 4.134892 20 H 5.182473 5.576119 4.417001 4.416653 6.960066 21 H 3.888637 4.406883 2.719997 2.719153 5.797888 22 O 3.457578 5.034963 4.091067 3.318133 5.686112 23 O 4.310873 3.692194 3.317722 4.090010 5.199946 11 12 13 14 15 11 H 0.000000 12 H 2.877663 0.000000 13 H 2.276648 1.766860 0.000000 14 H 4.206167 2.511549 2.502740 0.000000 15 C 3.461518 4.456345 2.984413 3.595760 0.000000 16 C 2.986055 4.786159 3.459347 4.436144 1.345387 17 C 4.867217 5.911309 4.865518 4.624260 2.289062 18 H 3.592133 4.134140 2.507904 3.298278 1.067169 19 H 2.508924 4.864345 3.589777 5.042711 2.245171 20 H 5.816487 6.959365 5.814810 5.575035 3.004974 21 H 5.060055 5.797387 5.058507 4.405449 2.983333 22 O 4.599608 5.199314 3.978426 3.691371 1.403776 23 O 3.979750 5.685183 4.597508 5.033492 2.260674 16 17 18 19 20 16 C 0.000000 17 C 2.289063 0.000000 18 H 2.245172 3.259314 0.000000 19 H 1.067170 3.259318 2.900238 0.000000 20 H 3.004980 1.097036 3.911926 3.911953 0.000000 21 H 2.983325 1.097948 3.882949 3.882925 1.868220 22 O 2.260678 1.458183 2.064436 3.321286 2.082091 23 O 1.403772 1.458183 3.321282 2.064439 2.082089 21 22 23 21 H 0.000000 22 O 2.083603 0.000000 23 O 2.083604 2.333955 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7727738 0.8593627 0.8239843 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.8307713806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000412 0.000000 0.000232 Rot= 1.000000 0.000000 0.000052 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549515243880E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.98D-03 Max=3.93D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.00D-04 Max=5.46D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.34D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.54D-06 Max=1.74D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.31D-07 Max=4.04D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.11D-08 Max=6.66D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.41D-08 Max=1.45D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=2.59D-08 NDo= 72 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 -0.000671917 0.000000688 0.000345321 2 6 -0.000670455 -0.000000943 0.000344389 3 6 -0.000676410 0.000001196 0.000347439 4 6 -0.000544918 0.000000473 0.000251182 5 6 -0.000544634 -0.000000329 0.000250846 6 6 -0.000678742 -0.000001252 0.000348816 7 1 -0.000062768 -0.000000288 0.000033567 8 1 -0.000060770 -0.000000477 0.000032118 9 1 -0.000061022 0.000000451 0.000032272 10 1 -0.000044900 0.000000538 0.000006977 11 1 -0.000032032 -0.000001240 0.000026693 12 1 -0.000044830 -0.000000572 0.000006680 13 1 -0.000031771 0.000001349 0.000026791 14 1 -0.000063157 0.000000313 0.000033799 15 6 0.000929534 -0.000000029 -0.000536860 16 6 0.000929177 -0.000000291 -0.000536714 17 6 0.000316049 0.000000258 -0.000029692 18 1 0.000092350 0.000001172 -0.000056000 19 1 0.000092288 -0.000001215 -0.000055976 20 1 0.000013380 0.000000102 0.000049436 21 1 -0.000016634 -0.000000073 -0.000038446 22 8 0.000916567 0.000009885 -0.000441533 23 8 0.000915615 -0.000009717 -0.000441105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929534 RMS 0.000330713 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005615250 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.50879 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772682 -0.729061 1.505989 2 6 0 -0.773615 0.732892 1.504008 3 6 0 -1.453823 1.421233 0.575282 4 6 0 -2.273144 0.769802 -0.498997 5 6 0 -2.271674 -0.773322 -0.497275 6 6 0 -1.451820 -1.420786 0.578996 7 1 0 -1.451747 2.509731 0.552188 8 1 0 -0.192104 1.229469 2.277612 9 1 0 -0.190715 -1.222798 2.281066 10 1 0 -3.319825 1.130865 -0.404941 11 1 0 -1.922014 1.135610 -1.485919 12 1 0 -3.317731 -1.136157 -0.403166 13 1 0 -1.919136 -1.140674 -1.483126 14 1 0 -1.448325 -2.509340 0.558838 15 6 0 1.041778 -0.674104 -1.319817 16 6 0 1.040905 0.671287 -1.321409 17 6 0 2.445358 0.001488 0.357454 18 1 0 0.561850 -1.452430 -1.870038 19 1 0 0.559920 1.447682 -1.873437 20 1 0 3.533764 0.002021 0.220483 21 1 0 2.078695 0.002492 1.392434 22 8 0 1.898439 -1.166635 -0.322799 23 8 0 1.896952 1.167285 -0.325589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461955 0.000000 3 C 2.440069 1.341278 0.000000 4 C 2.918552 2.502394 1.499909 0.000000 5 C 2.502400 2.918560 2.575914 1.543125 0.000000 6 C 1.341278 2.440069 2.842023 2.575911 1.499910 7 H 3.443928 2.126730 1.088745 2.192496 3.542893 8 H 2.183647 1.087753 2.127589 3.500226 4.004470 9 H 1.087753 2.183647 3.390581 4.004462 3.500228 10 H 3.687671 3.207125 2.127702 1.111195 2.175563 11 H 3.708029 3.228105 2.132917 1.109560 2.178003 12 H 3.207472 3.688249 3.312365 2.175552 1.111189 13 H 3.227784 3.707484 3.319176 2.178015 1.109564 14 H 2.126729 3.443929 3.930611 3.542896 2.192496 15 C 3.358640 3.639955 3.769596 3.707737 3.415462 16 C 3.639265 3.358460 3.222347 3.415990 3.706652 17 C 3.494083 3.494471 4.155326 4.856756 4.856057 18 H 3.701594 4.235952 4.277905 3.854252 3.220951 19 H 4.234921 3.700861 3.170502 3.221003 3.852869 20 H 4.553293 4.553584 5.197698 5.901468 5.900800 21 H 2.945915 2.946457 3.893488 4.806744 4.806101 22 O 3.266623 3.753039 4.329119 4.602493 4.192253 23 O 3.752033 3.266199 3.479044 4.192585 4.601400 6 7 8 9 10 6 C 0.000000 7 H 3.930609 0.000000 8 H 3.390580 2.490554 0.000000 9 H 2.127587 4.302441 2.452269 0.000000 10 H 3.311872 2.511391 4.121705 4.748231 0.000000 11 H 3.319656 2.502647 4.143135 4.769661 1.767035 12 H 2.127741 4.205604 4.748927 4.121995 2.267024 13 H 2.132884 4.205521 4.769000 4.142864 2.878246 14 H 1.088746 5.019076 4.302436 2.490550 4.205053 15 C 3.221964 4.456329 4.252945 3.845316 4.808169 16 C 3.768552 3.619883 3.845104 4.252325 4.479631 17 C 4.154509 4.638602 3.485850 3.485404 5.924026 18 H 3.170747 5.061667 4.996401 4.225015 4.887466 19 H 4.276638 3.325418 4.224258 4.995479 4.160442 20 H 5.197014 5.590524 4.429503 4.429212 6.974032 21 H 3.892550 4.410928 2.728652 2.727861 5.800673 22 O 3.478803 5.050249 4.107776 3.338837 5.702240 23 O 4.327894 3.713009 3.338364 4.106763 5.217508 11 12 13 14 15 11 H 0.000000 12 H 2.877726 0.000000 13 H 2.276287 1.767032 0.000000 14 H 4.206076 2.511128 2.502904 0.000000 15 C 3.476595 4.478734 3.001894 3.619122 0.000000 16 C 3.003589 4.807050 3.474362 4.455107 1.345392 17 C 4.874238 5.923342 4.872482 4.637411 2.289039 18 H 3.607641 4.159674 2.530253 3.325252 1.067177 19 H 2.531315 4.886113 3.605225 5.060339 2.245141 20 H 5.827722 6.973333 5.825989 5.589510 3.006603 21 H 5.057129 5.800183 5.055525 4.409541 2.981490 22 O 4.609669 5.216879 3.990102 3.712273 1.403745 23 O 3.991475 5.701297 4.607505 5.048828 2.260647 16 17 18 19 20 16 C 0.000000 17 C 2.289039 0.000000 18 H 2.245142 3.259326 0.000000 19 H 1.067179 3.259329 2.900115 0.000000 20 H 3.006609 1.096990 3.913819 3.913845 0.000000 21 H 2.981483 1.098011 3.880895 3.880872 1.868340 22 O 2.260651 1.458210 2.064485 3.321259 2.082114 23 O 1.403742 1.458211 3.321255 2.064488 2.082111 21 22 23 21 H 0.000000 22 O 2.083597 0.000000 23 O 2.083597 2.333923 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695246 0.8516162 0.8175581 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.3062280810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000405 0.000000 0.000222 Rot= 1.000000 0.000000 0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551452276569E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.99D-04 Max=5.44D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.32D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.15D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.53D-06 Max=1.71D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.27D-07 Max=4.00D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=7.00D-08 Max=6.58D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.38D-08 Max=1.44D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.29D-09 Max=2.57D-08 NDo= 72 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 -0.000603706 0.000000579 0.000310426 2 6 -0.000602257 -0.000000785 0.000309484 3 6 -0.000598823 0.000000958 0.000305298 4 6 -0.000483800 0.000000509 0.000221145 5 6 -0.000483204 -0.000000395 0.000220587 6 6 -0.000601008 -0.000000993 0.000306587 7 1 -0.000055014 -0.000000249 0.000029114 8 1 -0.000054720 -0.000000411 0.000028891 9 1 -0.000054982 0.000000392 0.000029051 10 1 -0.000039778 0.000000389 0.000006460 11 1 -0.000029098 -0.000001013 0.000023499 12 1 -0.000039659 -0.000000453 0.000006098 13 1 -0.000028770 0.000001154 0.000023596 14 1 -0.000055387 0.000000273 0.000029339 15 6 0.000824743 -0.000000093 -0.000471881 16 6 0.000824411 -0.000000199 -0.000471755 17 6 0.000296144 0.000000209 -0.000041408 18 1 0.000082116 0.000001144 -0.000049007 19 1 0.000082057 -0.000001180 -0.000048985 20 1 0.000012589 0.000000085 0.000039725 21 1 -0.000010364 -0.000000064 -0.000034677 22 8 0.000809675 0.000008803 -0.000385978 23 8 0.000808835 -0.000008659 -0.000385610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824743 RMS 0.000293317 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005611176 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76667 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782460 -0.729057 1.510982 2 6 0 -0.783369 0.732885 1.508985 3 6 0 -1.463436 1.421230 0.580190 4 6 0 -2.280933 0.769798 -0.495434 5 6 0 -2.279450 -0.773315 -0.493723 6 6 0 -1.461469 -1.420783 0.583926 7 1 0 -1.462238 2.509750 0.557721 8 1 0 -0.202672 1.229386 2.283245 9 1 0 -0.201336 -1.222720 2.286735 10 1 0 -3.327736 1.130993 -0.403638 11 1 0 -1.927396 1.135458 -1.481602 12 1 0 -3.325627 -1.136305 -0.401943 13 1 0 -1.924439 -1.140493 -1.478802 14 1 0 -1.458890 -2.509358 0.564418 15 6 0 1.055000 -0.674109 -1.327443 16 6 0 1.054122 0.671287 -1.329033 17 6 0 2.450279 0.001492 0.356703 18 1 0 0.577240 -1.452377 -1.879649 19 1 0 0.575298 1.447619 -1.883043 20 1 0 3.539593 0.002039 0.227501 21 1 0 2.076044 0.002483 1.389030 22 8 0 1.908168 -1.166619 -0.327465 23 8 0 1.906670 1.167271 -0.330250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461943 0.000000 3 C 2.440048 1.341257 0.000000 4 C 2.918509 2.502350 1.499877 0.000000 5 C 2.502355 2.918516 2.575887 1.543114 0.000000 6 C 1.341258 2.440049 2.842015 2.575884 1.499878 7 H 3.443933 2.126738 1.088752 2.192448 3.542863 8 H 2.183585 1.087751 2.127611 3.500207 4.004419 9 H 1.087750 2.183585 3.390525 4.004412 3.500210 10 H 3.688358 3.207869 2.127856 1.111164 2.175639 11 H 3.707136 3.227146 2.132583 1.109605 2.177902 12 H 3.208245 3.688983 3.312601 2.175627 1.111158 13 H 3.226795 3.706543 3.318794 2.177915 1.109610 14 H 2.126738 3.443933 3.930622 3.542867 2.192448 15 C 3.381706 3.661223 3.791045 3.729016 3.438530 16 C 3.660557 3.381495 3.247406 3.439067 3.727911 17 C 3.509510 3.509867 4.169265 4.868347 4.867636 18 H 3.724024 4.255521 4.297997 3.875986 3.246936 19 H 4.254508 3.723262 3.197601 3.246993 3.874577 20 H 4.567490 4.567749 5.212369 5.915287 5.914609 21 H 2.953146 2.953662 3.898075 4.808662 4.808009 22 O 3.287982 3.771608 4.346091 4.618061 4.209332 23 O 3.770625 3.287520 3.500145 4.209667 4.616947 6 7 8 9 10 6 C 0.000000 7 H 3.930620 0.000000 8 H 3.390524 2.490637 0.000000 9 H 2.127610 4.302405 2.452109 0.000000 10 H 3.312068 2.511029 4.122505 4.748942 0.000000 11 H 3.319316 2.502776 4.142170 4.768716 1.767195 12 H 2.127898 4.205578 4.749693 4.122821 2.267300 13 H 2.132545 4.205393 4.767999 4.141873 2.878345 14 H 1.088754 5.019114 4.302402 2.490634 4.204982 15 C 3.247071 4.475185 4.271077 3.865441 4.829098 16 C 3.790035 3.643055 3.865173 4.270505 4.502040 17 C 4.168485 4.651833 3.501062 3.500683 5.936274 18 H 3.197896 5.079241 5.012964 4.244724 4.909302 19 H 4.296753 3.352164 4.243916 5.012078 4.185997 20 H 5.211726 5.604995 4.442636 4.442413 6.988068 21 H 3.897164 4.415530 2.738149 2.737418 5.804140 22 O 3.499955 5.065459 4.124596 3.359642 5.718349 23 O 4.344894 3.733669 3.359098 4.123634 5.235047 11 12 13 14 15 11 H 0.000000 12 H 2.877780 0.000000 13 H 2.275955 1.767193 0.000000 14 H 4.205994 2.510744 2.503053 0.000000 15 C 3.491846 4.501119 3.019517 3.642379 0.000000 16 C 3.021288 4.827948 3.489527 4.474024 1.345397 17 C 4.881525 5.935589 4.879689 4.650712 2.289014 18 H 3.623332 4.185198 2.552714 3.352089 1.067187 19 H 2.553837 4.907906 3.620832 5.077959 2.245114 20 H 5.838976 6.987365 5.837165 5.604058 3.008027 21 H 5.054869 5.803661 5.053190 4.414193 2.979855 22 O 4.619864 5.234412 4.001891 3.733026 1.403715 23 O 4.003335 5.717389 4.617613 5.064092 2.260622 16 17 18 19 20 16 C 0.000000 17 C 2.289014 0.000000 18 H 2.245115 3.259337 0.000000 19 H 1.067189 3.259340 2.899998 0.000000 20 H 3.008032 1.096950 3.915475 3.915500 0.000000 21 H 2.979847 1.098068 3.879085 3.879062 1.868456 22 O 2.260626 1.458236 2.064534 3.321236 2.082138 23 O 1.403712 1.458237 3.321231 2.064537 2.082135 21 22 23 21 H 0.000000 22 O 2.083588 0.000000 23 O 2.083589 2.333892 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7663577 0.8439351 0.8111489 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.7838708885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000397 0.000000 0.000212 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553167379518E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.98D-04 Max=5.43D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.29D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.07D-05 Max=1.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.51D-06 Max=1.68D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.23D-07 Max=3.96D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 41 RMS=6.89D-08 Max=6.50D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.36D-08 Max=1.42D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=2.54D-08 NDo= 72 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 -0.000539303 0.000000466 0.000277267 2 6 -0.000537839 -0.000000629 0.000276297 3 6 -0.000528615 0.000000780 0.000267686 4 6 -0.000427986 0.000000541 0.000194147 5 6 -0.000427067 -0.000000457 0.000193359 6 6 -0.000530693 -0.000000798 0.000268914 7 1 -0.000048174 -0.000000223 0.000025258 8 1 -0.000048950 -0.000000349 0.000025790 9 1 -0.000049226 0.000000337 0.000025958 10 1 -0.000035092 0.000000261 0.000005901 11 1 -0.000026286 -0.000000829 0.000020666 12 1 -0.000034921 -0.000000356 0.000005467 13 1 -0.000025881 0.000001006 0.000020768 14 1 -0.000048537 0.000000250 0.000025480 15 6 0.000729376 -0.000000150 -0.000413578 16 6 0.000729068 -0.000000117 -0.000413454 17 6 0.000274649 0.000000167 -0.000048812 18 1 0.000072818 0.000001121 -0.000042730 19 1 0.000072761 -0.000001151 -0.000042709 20 1 0.000011738 0.000000071 0.000031702 21 1 -0.000005496 -0.000000055 -0.000031055 22 8 0.000712208 0.000007811 -0.000336320 23 8 0.000711447 -0.000007696 -0.000336000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729376 RMS 0.000259183 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005615969 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.02456 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792333 -0.729053 1.516022 2 6 0 -0.793213 0.732877 1.514005 3 6 0 -1.473039 1.421225 0.585061 4 6 0 -2.288733 0.769794 -0.491891 5 6 0 -2.287229 -0.773308 -0.490198 6 6 0 -1.471111 -1.420778 0.588822 7 1 0 -1.472640 2.509765 0.563160 8 1 0 -0.213351 1.229304 2.288935 9 1 0 -0.212079 -1.222642 2.292467 10 1 0 -3.335656 1.131105 -0.402290 11 1 0 -1.932873 1.135325 -1.477319 12 1 0 -3.333520 -1.136450 -0.400704 13 1 0 -1.929805 -1.140321 -1.474515 14 1 0 -1.469375 -2.509373 0.569910 15 6 0 1.068227 -0.674114 -1.335016 16 6 0 1.067342 0.671287 -1.336604 17 6 0 2.455432 0.001495 0.355748 18 1 0 0.592643 -1.452327 -1.889197 19 1 0 0.590688 1.447560 -1.892586 20 1 0 3.545551 0.002057 0.233838 21 1 0 2.074112 0.002475 1.385535 22 8 0 1.917855 -1.166604 -0.332060 23 8 0 1.916347 1.167257 -0.334841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461932 0.000000 3 C 2.440029 1.341239 0.000000 4 C 2.918470 2.502311 1.499849 0.000000 5 C 2.502316 2.918477 2.575862 1.543104 0.000000 6 C 1.341239 2.440029 2.842007 2.575860 1.499850 7 H 3.443937 2.126748 1.088760 2.192405 3.542835 8 H 2.183523 1.087748 2.127635 3.500193 4.004373 9 H 1.087747 2.183524 3.390471 4.004366 3.500196 10 H 3.688983 3.208549 2.127997 1.111135 2.175711 11 H 3.706322 3.226268 2.132275 1.109648 2.177810 12 H 3.208962 3.689668 3.312827 2.175697 1.111128 13 H 3.225879 3.705667 3.318435 2.177824 1.109654 14 H 2.126747 3.443937 3.930630 3.542839 2.192404 15 C 3.404867 3.682595 3.812503 3.750322 3.461595 16 C 3.681958 3.404620 3.272422 3.462151 3.749187 17 C 3.525324 3.525645 4.183432 4.880151 4.879423 18 H 3.746572 4.275220 4.318136 3.897770 3.272908 19 H 4.274225 3.745773 3.224655 3.272977 3.896325 20 H 4.582112 4.582336 5.227202 5.929163 5.928468 21 H 2.961193 2.961679 3.903318 4.811229 4.810562 22 O 3.309378 3.790235 4.363042 4.633635 4.226395 23 O 3.789279 3.308873 3.521173 4.226742 4.632492 6 7 8 9 10 6 C 0.000000 7 H 3.930627 0.000000 8 H 3.390469 2.490720 0.000000 9 H 2.127634 4.302369 2.451949 0.000000 10 H 3.312240 2.510702 4.123241 4.749586 0.000000 11 H 3.319010 2.502889 4.141286 4.767854 1.767344 12 H 2.128044 4.205566 4.750410 4.123590 2.267556 13 H 2.132233 4.205263 4.767063 4.140956 2.878447 14 H 1.088761 5.019144 4.302365 2.490717 4.204909 15 C 3.272140 4.494014 4.289343 3.885705 4.850049 16 C 3.811529 3.666144 3.885369 4.288828 4.524463 17 C 4.182693 4.665210 3.516693 3.516391 5.948725 18 H 3.225005 5.096824 5.029667 4.264581 4.931181 19 H 4.316916 3.378800 4.263711 5.028826 4.211568 20 H 5.226602 5.619545 4.456333 4.456190 7.002172 21 H 3.902436 4.420661 2.748404 2.747746 5.808245 22 O 3.521040 5.080607 4.141501 3.380519 5.734438 23 O 4.361876 3.754193 3.379891 4.140600 5.252560 11 12 13 14 15 11 H 0.000000 12 H 2.877824 0.000000 13 H 2.275649 1.767343 0.000000 14 H 4.205925 2.510388 2.503194 0.000000 15 C 3.507266 4.523501 3.037269 3.665562 0.000000 16 C 3.039148 4.848856 3.504830 4.492920 1.345402 17 C 4.889061 5.948033 4.887116 4.664164 2.288988 18 H 3.639205 4.210718 2.575277 3.378827 1.067198 19 H 2.576489 4.929728 3.636591 5.095593 2.245090 20 H 5.850255 7.001461 5.848335 5.618692 3.009260 21 H 5.053237 5.807777 5.051457 4.419380 2.978418 22 O 4.630184 5.251910 4.013774 3.753652 1.403686 23 O 4.015317 5.733455 4.627814 5.079301 2.260599 16 17 18 19 20 16 C 0.000000 17 C 2.288988 0.000000 18 H 2.245091 3.259349 0.000000 19 H 1.067200 3.259352 2.899889 0.000000 20 H 3.009265 1.096915 3.916909 3.916934 0.000000 21 H 2.978411 1.098120 3.877508 3.877485 1.868566 22 O 2.260603 1.458261 2.064582 3.321215 2.082163 23 O 1.403683 1.458262 3.321210 2.064585 2.082161 21 22 23 21 H 0.000000 22 O 2.083578 0.000000 23 O 2.083579 2.333864 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7632710 0.8363227 0.8047612 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 365.2639353906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000389 0.000000 0.000204 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554680230789E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.97D-04 Max=5.41D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.26D-05 Max=1.11D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.11D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.50D-06 Max=1.66D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.18D-07 Max=3.92D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.78D-08 Max=6.42D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.34D-08 Max=1.41D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.26D-09 Max=2.52D-08 NDo= 72 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 -0.000478969 0.000000363 0.000246075 2 6 -0.000477462 -0.000000483 0.000245057 3 6 -0.000464838 0.000000641 0.000233898 4 6 -0.000377255 0.000000562 0.000170005 5 6 -0.000375983 -0.000000508 0.000168965 6 6 -0.000466860 -0.000000643 0.000235096 7 1 -0.000042067 -0.000000204 0.000021865 8 1 -0.000043503 -0.000000290 0.000022849 9 1 -0.000043799 0.000000284 0.000023029 10 1 -0.000030837 0.000000150 0.000005381 11 1 -0.000023664 -0.000000673 0.000018136 12 1 -0.000030604 -0.000000278 0.000004865 13 1 -0.000023174 0.000000890 0.000018249 14 1 -0.000042429 0.000000234 0.000022089 15 6 0.000642665 -0.000000191 -0.000361238 16 6 0.000642369 -0.000000057 -0.000361115 17 6 0.000251953 0.000000133 -0.000052605 18 1 0.000064372 0.000001104 -0.000037095 19 1 0.000064315 -0.000001129 -0.000037074 20 1 0.000010766 0.000000059 0.000025182 21 1 -0.000001852 -0.000000049 -0.000027678 22 8 0.000623781 0.000006933 -0.000292114 23 8 0.000623073 -0.000006850 -0.000291822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642665 RMS 0.000228083 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005654928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.28244 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802286 -0.729048 1.521096 2 6 0 -0.803132 0.732871 1.519057 3 6 0 -1.482632 1.421221 0.589898 4 6 0 -2.296550 0.769791 -0.488362 5 6 0 -2.295013 -0.773302 -0.486695 6 6 0 -1.480747 -1.420773 0.593687 7 1 0 -1.482962 2.509777 0.568512 8 1 0 -0.224116 1.229224 2.294661 9 1 0 -0.222922 -1.222565 2.298248 10 1 0 -3.343589 1.131201 -0.400887 11 1 0 -1.938452 1.135211 -1.473067 12 1 0 -3.341412 -1.136592 -0.399450 13 1 0 -1.935232 -1.140152 -1.470262 14 1 0 -1.479791 -2.509385 0.575325 15 6 0 1.081460 -0.674120 -1.342544 16 6 0 1.080570 0.671287 -1.344129 17 6 0 2.460791 0.001498 0.354614 18 1 0 0.608064 -1.452280 -1.898691 19 1 0 0.606094 1.447504 -1.902073 20 1 0 3.551625 0.002074 0.239565 21 1 0 2.072826 0.002467 1.381966 22 8 0 1.927501 -1.166591 -0.336590 23 8 0 1.925982 1.167246 -0.339366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461921 0.000000 3 C 2.440011 1.341223 0.000000 4 C 2.918435 2.502277 1.499823 0.000000 5 C 2.502282 2.918442 2.575839 1.543095 0.000000 6 C 1.341224 2.440011 2.841997 2.575837 1.499824 7 H 3.443940 2.126758 1.088766 2.192364 3.542809 8 H 2.183463 1.087744 2.127661 3.500183 4.004331 9 H 1.087744 2.183464 3.390417 4.004324 3.500186 10 H 3.689548 3.209170 2.128128 1.111107 2.175777 11 H 3.705583 3.225466 2.131994 1.109689 2.177725 12 H 3.209634 3.690315 3.313047 2.175762 1.111100 13 H 3.225026 3.704847 3.318092 2.177742 1.109695 14 H 2.126757 3.443940 3.930634 3.542813 2.192364 15 C 3.428112 3.704061 3.833974 3.771665 3.484664 16 C 3.703458 3.427821 3.297402 3.485251 3.770489 17 C 3.541476 3.541754 4.197803 4.892154 4.891399 18 H 3.769230 4.295039 4.338328 3.919619 3.298878 19 H 4.294066 3.768388 3.251674 3.298972 3.918124 20 H 4.597108 4.597290 5.242180 5.943098 5.942376 21 H 2.969973 2.970424 3.909158 4.814391 4.813702 22 O 3.330793 3.808903 4.379972 4.649217 4.243445 23 O 3.807978 3.330237 3.542130 4.243812 4.648035 6 7 8 9 10 6 C 0.000000 7 H 3.930631 0.000000 8 H 3.390416 2.490803 0.000000 9 H 2.127660 4.302332 2.451792 0.000000 10 H 3.312390 2.510406 4.123918 4.750169 0.000000 11 H 3.318738 2.502987 4.140478 4.767071 1.767483 12 H 2.128181 4.205567 4.751090 4.124311 2.267795 13 H 2.131945 4.205131 4.766183 4.140104 2.878554 14 H 1.088767 5.019168 4.302329 2.490801 4.204831 15 C 3.297179 4.512826 4.307726 3.906094 4.871033 16 C 3.833040 3.689164 3.905673 4.307282 4.546911 17 C 4.197110 4.678717 3.532678 3.532472 5.961362 18 H 3.252088 5.114428 5.046502 4.284577 4.953116 19 H 4.337135 3.405344 4.283628 5.045714 4.237169 20 H 5.241628 5.634167 4.470518 4.470472 7.016344 21 H 3.908309 4.426278 2.759327 2.758756 5.812930 22 O 3.542059 5.095699 4.158469 3.401444 5.750511 23 O 4.378839 3.774590 3.400714 4.157643 5.270053 11 12 13 14 15 11 H 0.000000 12 H 2.877854 0.000000 13 H 2.275367 1.767482 0.000000 14 H 4.205873 2.510055 2.503328 0.000000 15 C 3.522866 4.545889 3.055149 3.688689 0.000000 16 C 3.057179 4.869781 3.520267 4.511810 1.345409 17 C 4.896841 5.960656 4.894747 4.677759 2.288964 18 H 3.655272 4.236242 2.597948 3.405491 1.067210 19 H 2.599286 4.951589 3.652501 5.113256 2.245069 20 H 5.861574 7.015615 5.859504 5.633410 3.010319 21 H 5.052195 5.812475 5.050278 4.425060 2.977168 22 O 4.640632 5.269373 4.025744 3.774166 1.403657 23 O 4.027425 5.749497 4.638101 5.094464 2.260577 16 17 18 19 20 16 C 0.000000 17 C 2.288964 0.000000 18 H 2.245070 3.259363 0.000000 19 H 1.067212 3.259366 2.899787 0.000000 20 H 3.010323 1.096885 3.918142 3.918167 0.000000 21 H 2.977161 1.098167 3.876148 3.876125 1.868670 22 O 2.260580 1.458285 2.064628 3.321196 2.082189 23 O 1.403654 1.458285 3.321192 2.064631 2.082187 21 22 23 21 H 0.000000 22 O 2.083567 0.000000 23 O 2.083569 2.333839 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7602628 0.8287817 0.7983991 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.7466414297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000383 0.000000 0.000196 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556009019338E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.94D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.96D-04 Max=5.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.09D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.49D-06 Max=1.64D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.14D-07 Max=3.88D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.68D-08 Max=6.35D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.32D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.24D-09 Max=2.50D-08 NDo= 72 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 -0.000422812 0.000000273 0.000216973 2 6 -0.000421215 -0.000000355 0.000215877 3 6 -0.000406844 0.000000534 0.000203459 4 6 -0.000331317 0.000000565 0.000148507 5 6 -0.000329646 -0.000000546 0.000147177 6 6 -0.000408858 -0.000000519 0.000204654 7 1 -0.000036566 -0.000000184 0.000018845 8 1 -0.000038389 -0.000000238 0.000020074 9 1 -0.000038714 0.000000240 0.000020272 10 1 -0.000026999 0.000000051 0.000004933 11 1 -0.000021262 -0.000000532 0.000015865 12 1 -0.000026691 -0.000000215 0.000004316 13 1 -0.000020669 0.000000800 0.000015995 14 1 -0.000036935 0.000000219 0.000019078 15 6 0.000563935 -0.000000211 -0.000314300 16 6 0.000563642 -0.000000026 -0.000314172 17 6 0.000228525 0.000000104 -0.000053505 18 1 0.000056714 0.000001093 -0.000032038 19 1 0.000056657 -0.000001113 -0.000032018 20 1 0.000009659 0.000000050 0.000019954 21 1 0.000000764 -0.000000044 -0.000024594 22 8 0.000543850 0.000006189 -0.000252821 23 8 0.000543172 -0.000006137 -0.000252532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563935 RMS 0.000199801 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005752768 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.54033 # 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 -0.812304 -0.729044 1.526196 2 6 0 -0.813108 0.732865 1.524128 3 6 0 -1.492211 1.421216 0.594700 4 6 0 -2.304391 0.769789 -0.484839 5 6 0 -2.302805 -0.773297 -0.483209 6 6 0 -1.490376 -1.420768 0.598522 7 1 0 -1.493203 2.509787 0.573780 8 1 0 -0.234939 1.229145 2.300406 9 1 0 -0.233845 -1.222490 2.304062 10 1 0 -3.351545 1.131277 -0.399408 11 1 0 -1.944153 1.135120 -1.468840 12 1 0 -3.349306 -1.136738 -0.398175 13 1 0 -1.940723 -1.139983 -1.466037 14 1 0 -1.490145 -2.509395 0.580669 15 6 0 1.094706 -0.674127 -1.350032 16 6 0 1.093808 0.671287 -1.351614 17 6 0 2.466328 0.001500 0.353327 18 1 0 0.623513 -1.452238 -1.908139 19 1 0 0.621524 1.447451 -1.911512 20 1 0 3.557800 0.002091 0.244759 21 1 0 2.072109 0.002457 1.378341 22 8 0 1.937106 -1.166580 -0.341059 23 8 0 1.935575 1.167235 -0.343829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461910 0.000000 3 C 2.439995 1.341210 0.000000 4 C 2.918405 2.502246 1.499800 0.000000 5 C 2.502252 2.918411 2.575818 1.543087 0.000000 6 C 1.341210 2.439995 2.841987 2.575816 1.499801 7 H 3.443943 2.126768 1.088772 2.192326 3.542784 8 H 2.183404 1.087741 2.127688 3.500176 4.004293 9 H 1.087741 2.183404 3.390366 4.004286 3.500180 10 H 3.690053 3.209733 2.128248 1.111082 2.175840 11 H 3.704919 3.224737 2.131736 1.109727 2.177648 12 H 3.210264 3.690930 3.313266 2.175822 1.111073 13 H 3.224230 3.704074 3.317762 2.177667 1.109735 14 H 2.126768 3.443943 3.930636 3.542788 2.192326 15 C 3.451433 3.725610 3.855461 3.793061 3.507749 16 C 3.725048 3.451088 3.322352 3.508384 3.791824 17 C 3.557913 3.558141 4.212349 4.904340 4.903543 18 H 3.791996 4.314975 4.358581 3.941549 3.324864 19 H 4.314028 3.791098 3.278668 3.324997 3.939984 20 H 4.612424 4.612554 5.257280 5.957094 5.956330 21 H 2.979395 2.979803 3.915526 4.818090 4.817369 22 O 3.352214 3.827596 4.396880 4.664815 4.260485 23 O 3.826709 3.351596 3.563012 4.260887 4.663578 6 7 8 9 10 6 C 0.000000 7 H 3.930634 0.000000 8 H 3.390364 2.490885 0.000000 9 H 2.127687 4.302295 2.451638 0.000000 10 H 3.312514 2.510143 4.124537 4.750687 0.000000 11 H 3.318503 2.503070 4.139742 4.766368 1.767611 12 H 2.128309 4.205587 4.751739 4.124989 2.268017 13 H 2.131679 4.204991 4.765350 4.139310 2.878670 14 H 1.088773 5.019187 4.302292 2.490883 4.204742 15 C 3.322196 4.531625 4.326210 3.926595 4.892067 16 C 3.854573 3.712121 3.926069 4.325855 4.569403 17 C 4.211707 4.692332 3.548953 3.548866 5.974165 18 H 3.279156 5.132061 5.063458 4.304705 4.975128 19 H 4.357416 3.431808 4.303654 5.062737 4.262828 20 H 5.256783 5.648843 4.485110 4.485186 7.030581 21 H 3.914714 4.432321 2.770818 2.770357 5.818131 22 O 3.563013 5.110736 4.175478 3.422400 5.766575 23 O 4.395785 3.794861 3.421540 4.174744 5.287534 11 12 13 14 15 11 H 0.000000 12 H 2.877866 0.000000 13 H 2.275107 1.767610 0.000000 14 H 4.205841 2.509742 2.503461 0.000000 15 C 3.538666 4.568291 3.073159 3.711774 0.000000 16 C 3.075401 4.890732 3.535841 4.530703 1.345415 17 C 4.904868 5.973436 4.902567 4.691477 2.288941 18 H 3.671555 4.261786 2.620737 3.432097 1.067223 19 H 2.622253 4.973501 3.668566 5.130959 2.245051 20 H 5.872961 7.029823 5.870683 5.648198 3.011223 21 H 5.051705 5.817690 5.049602 4.431178 2.976088 22 O 4.651224 5.286805 4.037802 3.794573 1.403629 23 O 4.039675 5.765519 4.648472 5.109585 2.260557 16 17 18 19 20 16 C 0.000000 17 C 2.288940 0.000000 18 H 2.245052 3.259379 0.000000 19 H 1.067225 3.259382 2.899692 0.000000 20 H 3.011227 1.096859 3.919195 3.919221 0.000000 21 H 2.976081 1.098209 3.874987 3.874963 1.868766 22 O 2.260560 1.458307 2.064671 3.321180 2.082216 23 O 1.403626 1.458308 3.321176 2.064674 2.082214 21 22 23 21 H 0.000000 22 O 2.083557 0.000000 23 O 2.083559 2.333817 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7573316 0.8213146 0.7920662 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.2321894248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000377 0.000000 0.000189 Rot= 1.000000 0.000000 0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557170577522E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.39D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.21D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.06D-05 Max=1.07D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.47D-06 Max=1.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.10D-07 Max=3.83D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.58D-08 Max=6.28D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.30D-08 Max=1.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=2.48D-08 NDo= 72 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 -0.000370788 0.000000194 0.000189958 2 6 -0.000369041 -0.000000237 0.000188738 3 6 -0.000354121 0.000000450 0.000176027 4 6 -0.000289872 0.000000548 0.000129412 5 6 -0.000287713 -0.000000569 0.000127734 6 6 -0.000356192 -0.000000413 0.000177255 7 1 -0.000031625 -0.000000165 0.000016163 8 1 -0.000033624 -0.000000186 0.000017492 9 1 -0.000033993 0.000000197 0.000017713 10 1 -0.000023553 -0.000000032 0.000004572 11 1 -0.000019085 -0.000000403 0.000013815 12 1 -0.000023150 -0.000000174 0.000003828 13 1 -0.000018365 0.000000734 0.000013975 14 1 -0.000032016 0.000000206 0.000016413 15 6 0.000492651 -0.000000238 -0.000272220 16 6 0.000492358 0.000000006 -0.000272080 17 6 0.000204866 0.000000075 -0.000052181 18 1 0.000049787 0.000001089 -0.000027512 19 1 0.000049726 -0.000001103 -0.000027489 20 1 0.000008421 0.000000043 0.000015808 21 1 0.000002544 -0.000000041 -0.000021825 22 8 0.000471734 0.000005584 -0.000217944 23 8 0.000471051 -0.000005564 -0.000217650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492651 RMS 0.000174130 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005936136 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 9.79822 # 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 -0.822371 -0.729039 1.531311 2 6 0 -0.823121 0.732860 1.529205 3 6 0 -1.501772 1.421212 0.599465 4 6 0 -2.312270 0.769787 -0.481311 5 6 0 -2.310612 -0.773291 -0.479736 6 6 0 -1.499997 -1.420762 0.603327 7 1 0 -1.503360 2.509795 0.578962 8 1 0 -0.245791 1.229070 2.306147 9 1 0 -0.244827 -1.222415 2.309896 10 1 0 -3.359536 1.131330 -0.397824 11 1 0 -1.950008 1.135054 -1.464633 12 1 0 -3.357205 -1.136891 -0.396875 13 1 0 -1.946280 -1.139808 -1.461838 14 1 0 -1.500441 -2.509402 0.585946 15 6 0 1.107971 -0.674134 -1.357489 16 6 0 1.107064 0.671287 -1.359067 17 6 0 2.472013 0.001503 0.351914 18 1 0 0.639001 -1.452200 -1.917554 19 1 0 0.636990 1.447401 -1.920916 20 1 0 3.564058 0.002108 0.249500 21 1 0 2.071878 0.002447 1.374674 22 8 0 1.946672 -1.166571 -0.345470 23 8 0 1.945126 1.167225 -0.348233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461901 0.000000 3 C 2.439980 1.341198 0.000000 4 C 2.918377 2.502219 1.499779 0.000000 5 C 2.502225 2.918384 2.575799 1.543080 0.000000 6 C 1.341198 2.439979 2.841977 2.575798 1.499780 7 H 3.443946 2.126778 1.088778 2.192291 3.542761 8 H 2.183347 1.087738 2.127715 3.500171 4.004258 9 H 1.087737 2.183347 3.390317 4.004251 3.500176 10 H 3.690493 3.210237 2.128357 1.111058 2.175898 11 H 3.704334 3.224082 2.131502 1.109764 2.177577 12 H 3.210861 3.691522 3.313490 2.175877 1.111048 13 H 3.223483 3.703338 3.317436 2.177599 1.109773 14 H 2.126778 3.443946 3.930637 3.542765 2.192290 15 C 3.474825 3.747233 3.876970 3.814530 3.530863 16 C 3.746721 3.474409 3.347276 3.531572 3.813206 17 C 3.574582 3.574745 4.227034 4.916694 4.915836 18 H 3.814871 4.335024 4.378903 3.963587 3.350889 19 H 4.334109 3.813900 3.305648 3.351083 3.961923 20 H 4.628000 4.628065 5.272473 5.971151 5.970325 21 H 2.989363 2.989716 3.922348 4.822265 4.821497 22 O 3.373625 3.846297 4.413761 4.680440 4.277518 23 O 3.845458 3.372927 3.583817 4.277976 4.679124 6 7 8 9 10 6 C 0.000000 7 H 3.930634 0.000000 8 H 3.390315 2.490965 0.000000 9 H 2.127715 4.302259 2.451488 0.000000 10 H 3.312607 2.509914 4.125097 4.751134 0.000000 11 H 3.318308 2.503135 4.139080 4.765751 1.767729 12 H 2.128429 4.205629 4.752368 4.125630 2.268222 13 H 2.131434 4.204836 4.764552 4.138568 2.878800 14 H 1.088779 5.019203 4.302256 2.490965 4.204636 15 C 3.347201 4.550417 4.344777 3.947200 4.913174 16 C 3.876136 3.735021 3.946534 4.344538 4.591965 17 C 4.226453 4.706025 3.565445 3.565513 5.987118 18 H 3.306228 5.149729 5.080523 4.324961 4.997250 19 H 4.377771 3.458203 4.323776 5.079891 4.288582 20 H 5.272040 5.663547 4.500020 4.500255 7.044880 21 H 3.921581 4.438725 2.782774 2.782454 5.823778 22 O 3.583902 5.125716 4.192500 3.443364 5.782641 23 O 4.412711 3.815002 3.442335 4.191888 5.305015 11 12 13 14 15 11 H 0.000000 12 H 2.877854 0.000000 13 H 2.274868 1.767729 0.000000 14 H 4.205835 2.509442 2.503594 0.000000 15 C 3.554698 4.590722 3.091309 3.734832 0.000000 16 C 3.093851 4.911723 3.551554 4.549609 1.345422 17 C 4.913151 5.986352 4.910560 4.705295 2.288920 18 H 3.688088 4.287371 2.643661 3.458670 1.067236 19 H 2.645433 4.995484 3.684792 5.148715 2.245035 20 H 5.884450 7.044076 5.881877 5.663041 3.011990 21 H 5.051736 5.823352 5.049371 4.437673 2.975163 22 O 4.661987 5.304209 4.049947 3.814881 1.403601 23 O 4.052092 5.781525 4.658922 5.124667 2.260537 16 17 18 19 20 16 C 0.000000 17 C 2.288920 0.000000 18 H 2.245037 3.259397 0.000000 19 H 1.067238 3.259400 2.899605 0.000000 20 H 3.011994 1.096838 3.920088 3.920116 0.000000 21 H 2.975156 1.098247 3.874003 3.873979 1.868855 22 O 2.260540 1.458329 2.064712 3.321167 2.082243 23 O 1.403598 1.458330 3.321162 2.064715 2.082241 21 22 23 21 H 0.000000 22 O 2.083549 0.000000 23 O 2.083551 2.333798 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7544760 0.8139234 0.7857659 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7207641474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000372 0.000000 0.000184 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558180499312E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.95D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.19D-05 Max=1.10D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.05D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.46D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.06D-07 Max=3.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.49D-08 Max=6.22D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.28D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=2.46D-08 NDo= 72 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 -0.000322822 0.000000131 0.000165024 2 6 -0.000320849 -0.000000134 0.000163628 3 6 -0.000306288 0.000000385 0.000151337 4 6 -0.000252605 0.000000514 0.000112512 5 6 -0.000249831 -0.000000584 0.000110383 6 6 -0.000308509 -0.000000327 0.000152653 7 1 -0.000027175 -0.000000143 0.000013771 8 1 -0.000029196 -0.000000137 0.000015091 9 1 -0.000029626 0.000000159 0.000015345 10 1 -0.000020482 -0.000000108 0.000004295 11 1 -0.000017127 -0.000000277 0.000011960 12 1 -0.000019951 -0.000000150 0.000003382 13 1 -0.000016241 0.000000694 0.000012165 14 1 -0.000027604 0.000000195 0.000014050 15 6 0.000428290 -0.000000262 -0.000234589 16 6 0.000427970 0.000000026 -0.000234422 17 6 0.000181413 0.000000049 -0.000049233 18 1 0.000043545 0.000001093 -0.000023466 19 1 0.000043477 -0.000001102 -0.000023441 20 1 0.000007083 0.000000038 0.000012545 21 1 0.000003666 -0.000000041 -0.000019367 22 8 0.000406788 0.000005103 -0.000186972 23 8 0.000406075 -0.000005120 -0.000186651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428290 RMS 0.000150883 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006229658 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.05611 # 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 -0.832473 -0.729034 1.536431 2 6 0 -0.833151 0.732856 1.534274 3 6 0 -1.511309 1.421208 0.604189 4 6 0 -2.320202 0.769786 -0.477764 5 6 0 -2.318437 -0.773286 -0.476270 6 6 0 -1.509610 -1.420756 0.608104 7 1 0 -1.513426 2.509802 0.584053 8 1 0 -0.256635 1.228997 2.311859 9 1 0 -0.255849 -1.222342 2.315736 10 1 0 -3.367581 1.131350 -0.396090 11 1 0 -1.956060 1.135023 -1.460441 12 1 0 -3.365111 -1.137060 -0.395551 13 1 0 -1.951900 -1.139619 -1.457662 14 1 0 -1.510687 -2.509407 0.591164 15 6 0 1.121266 -0.674141 -1.364926 16 6 0 1.120347 0.671287 -1.366497 17 6 0 2.477812 0.001504 0.350403 18 1 0 0.654549 -1.452167 -1.926952 19 1 0 0.652508 1.447355 -1.930298 20 1 0 3.570376 0.002126 0.253869 21 1 0 2.072049 0.002435 1.370980 22 8 0 1.956198 -1.166563 -0.349825 23 8 0 1.954633 1.167217 -0.352579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461892 0.000000 3 C 2.439966 1.341187 0.000000 4 C 2.918352 2.502195 1.499760 0.000000 5 C 2.502202 2.918360 2.575782 1.543074 0.000000 6 C 1.341187 2.439965 2.841967 2.575780 1.499762 7 H 3.443949 2.126789 1.088783 2.192259 3.542739 8 H 2.183292 1.087734 2.127743 3.500169 4.004227 9 H 1.087734 2.183291 3.390270 4.004219 3.500174 10 H 3.690859 3.210675 2.128455 1.111036 2.175953 11 H 3.703836 3.223505 2.131292 1.109798 2.177511 12 H 3.211432 3.692104 3.313729 2.175927 1.111024 13 H 3.222776 3.702626 3.317104 2.177538 1.109810 14 H 2.126789 3.443949 3.930637 3.542744 2.192257 15 C 3.498283 3.768918 3.898506 3.836103 3.554025 16 C 3.768474 3.497773 3.372180 3.554845 3.834649 17 C 3.591426 3.591505 4.241822 4.929205 4.928255 18 H 3.837861 4.355187 4.399306 3.985770 3.376981 19 H 4.354314 3.836789 3.332629 3.377270 3.983962 20 H 4.643775 4.643755 5.287726 5.985273 5.984353 21 H 2.999779 3.000061 3.929547 4.826857 4.826017 22 O 3.395008 3.864983 4.430610 4.696106 4.294550 23 O 3.864206 3.394205 3.604535 4.295095 4.694676 6 7 8 9 10 6 C 0.000000 7 H 3.930633 0.000000 8 H 3.390268 2.491044 0.000000 9 H 2.127743 4.302224 2.451343 0.000000 10 H 3.312659 2.509721 4.125592 4.751499 0.000000 11 H 3.318163 2.503178 4.138494 4.765229 1.767837 12 H 2.128542 4.205707 4.752991 4.126241 2.268412 13 H 2.131208 4.204656 4.763775 4.137869 2.878956 14 H 1.088784 5.019215 4.302221 2.491045 4.204502 15 C 3.372208 4.569203 4.363404 3.967901 4.934388 16 C 3.897738 3.757865 3.967043 4.363323 4.614634 17 C 4.241317 4.719760 3.582074 3.582351 6.000202 18 H 3.333328 5.167442 5.097687 4.345347 5.019524 19 H 4.398215 3.484541 4.343975 5.097176 4.314483 20 H 5.287375 5.678249 4.515147 4.515598 7.059238 21 H 3.928833 4.445422 2.795081 2.794952 5.829799 22 O 3.604728 5.140631 4.209501 3.464315 5.798721 23 O 4.429615 3.835004 3.463056 4.209054 5.322513 11 12 13 14 15 11 H 0.000000 12 H 2.877808 0.000000 13 H 2.274648 1.767838 0.000000 14 H 4.205867 2.509150 2.503733 0.000000 15 C 3.571013 4.613194 3.109601 3.757881 0.000000 16 C 3.112581 4.932767 3.567407 4.568544 1.345429 17 C 4.921712 5.999378 4.918701 4.719192 2.288901 18 H 3.704925 4.313021 2.666739 3.485242 1.067250 19 H 2.668884 5.017560 3.701183 5.166541 2.245022 20 H 5.896085 7.058362 5.893085 5.677920 3.012636 21 H 5.052263 5.829390 5.049522 4.444487 2.974377 22 O 4.672958 5.321588 4.062175 3.835099 1.403574 23 O 4.064717 5.797519 4.669444 5.139714 2.260519 16 17 18 19 20 16 C 0.000000 17 C 2.288901 0.000000 18 H 2.245024 3.259417 0.000000 19 H 1.067252 3.259420 2.899525 0.000000 20 H 3.012641 1.096820 3.920841 3.920871 0.000000 21 H 2.974370 1.098281 3.873180 3.873154 1.868936 22 O 2.260522 1.458349 2.064749 3.321155 2.082271 23 O 1.403570 1.458351 3.321151 2.064753 2.082268 21 22 23 21 H 0.000000 22 O 2.083542 0.000000 23 O 2.083545 2.333782 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516952 0.8066099 0.7795011 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.2125398239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000368 0.000000 0.000179 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559053247343E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.05D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.94D-04 Max=5.38D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.16D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.03D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.45D-06 Max=1.61D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.02D-07 Max=3.75D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.40D-08 Max=6.16D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.26D-08 Max=1.35D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.19D-09 Max=2.44D-08 NDo= 72 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 -0.000278818 0.000000086 0.000142149 2 6 -0.000276500 -0.000000047 0.000140479 3 6 -0.000262984 0.000000344 0.000129159 4 6 -0.000219240 0.000000454 0.000097616 5 6 -0.000215632 -0.000000589 0.000094881 6 6 -0.000265480 -0.000000253 0.000130630 7 1 -0.000023172 -0.000000121 0.000011641 8 1 -0.000025089 -0.000000092 0.000012869 9 1 -0.000025612 0.000000127 0.000013171 10 1 -0.000017768 -0.000000180 0.000004105 11 1 -0.000015384 -0.000000147 0.000010276 12 1 -0.000017059 -0.000000149 0.000002957 13 1 -0.000014270 0.000000680 0.000010551 14 1 -0.000023666 0.000000183 0.000011964 15 6 0.000370366 -0.000000288 -0.000201013 16 6 0.000369999 0.000000037 -0.000200803 17 6 0.000158538 0.000000022 -0.000045163 18 1 0.000037942 0.000001109 -0.000019853 19 1 0.000037868 -0.000001111 -0.000019829 20 1 0.000005675 0.000000034 0.000009996 21 1 0.000004281 -0.000000042 -0.000017206 22 8 0.000348399 0.000004735 -0.000159477 23 8 0.000347606 -0.000004795 -0.000159099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370366 RMS 0.000129882 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006667091 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.31400 # 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 -0.842594 -0.729028 1.541544 2 6 0 -0.843171 0.732854 1.539314 3 6 0 -1.520815 1.421205 0.608867 4 6 0 -2.328212 0.769786 -0.474180 5 6 0 -2.326283 -0.773281 -0.472809 6 6 0 -1.519215 -1.420749 0.612853 7 1 0 -1.523388 2.509809 0.589043 8 1 0 -0.267425 1.228929 2.317507 9 1 0 -0.266894 -1.222271 2.321569 10 1 0 -3.375706 1.131324 -0.394144 11 1 0 -1.962377 1.135041 -1.456257 12 1 0 -3.373023 -1.137262 -0.394215 13 1 0 -1.957571 -1.139399 -1.453505 14 1 0 -1.520896 -2.509411 0.596332 15 6 0 1.134604 -0.674150 -1.372354 16 6 0 1.133670 0.671285 -1.373917 17 6 0 2.483692 0.001505 0.348823 18 1 0 0.670181 -1.452139 -1.936354 19 1 0 0.668098 1.447310 -1.939678 20 1 0 3.576727 0.002146 0.257949 21 1 0 2.072533 0.002419 1.367270 22 8 0 1.965683 -1.166557 -0.354125 23 8 0 1.964094 1.167209 -0.356867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461884 0.000000 3 C 2.439953 1.341178 0.000000 4 C 2.918330 2.502173 1.499743 0.000000 5 C 2.502181 2.918339 2.575766 1.543069 0.000000 6 C 1.341178 2.439952 2.841957 2.575764 1.499745 7 H 3.443952 2.126800 1.088787 2.192228 3.542718 8 H 2.183239 1.087731 2.127770 3.500168 4.004198 9 H 1.087730 2.183238 3.390225 4.004190 3.500174 10 H 3.691132 3.211039 2.128540 1.111017 2.176005 11 H 3.703442 3.223015 2.131104 1.109829 2.177450 12 H 3.211991 3.692697 3.314000 2.175972 1.111001 13 H 3.222095 3.701916 3.316749 2.177484 1.109845 14 H 2.126800 3.443952 3.930635 3.542723 2.192227 15 C 3.521808 3.790655 3.920076 3.857819 3.577254 16 C 3.790305 3.521165 3.397072 3.578248 3.856169 17 C 3.608385 3.608346 4.256670 4.941863 4.940772 18 H 3.860979 4.375466 4.419809 4.008150 3.403176 19 H 4.374649 3.859763 3.359628 3.403616 4.006126 20 H 4.659682 4.659542 5.302999 5.999466 5.998401 21 H 3.010541 3.010725 3.937039 4.831806 4.830857 22 O 3.416345 3.883624 4.447418 4.711833 4.311580 23 O 3.882934 3.415392 3.625154 4.312261 4.710230 6 7 8 9 10 6 C 0.000000 7 H 3.930632 0.000000 8 H 3.390223 2.491121 0.000000 9 H 2.127771 4.302190 2.451203 0.000000 10 H 3.312654 2.509573 4.126013 4.751759 0.000000 11 H 3.318082 2.503188 4.137991 4.764824 1.767935 12 H 2.128651 4.205837 4.753633 4.126832 2.268587 13 H 2.130997 4.204430 4.762992 4.137202 2.879155 14 H 1.088789 5.019225 4.302187 2.491123 4.204321 15 C 3.397237 4.587983 4.382062 3.988697 4.955757 16 C 3.919395 3.780653 3.987561 4.382208 4.637463 17 C 4.256264 4.733495 3.598740 3.599316 6.013404 18 H 3.360491 5.185210 5.114936 4.365874 5.042013 19 H 4.418769 3.510832 4.364232 5.114597 4.340608 20 H 5.302755 5.692904 4.530373 4.531131 7.073654 21 H 3.936395 4.452335 2.807611 2.807752 5.836121 22 O 3.625490 5.155468 4.226434 3.485232 5.814834 23 O 4.446495 3.854847 3.483642 4.226220 5.340050 11 12 13 14 15 11 H 0.000000 12 H 2.877709 0.000000 13 H 2.274446 1.767938 0.000000 14 H 4.205954 2.508855 2.503887 0.000000 15 C 3.587688 4.635723 3.128033 3.780950 0.000000 16 C 3.131670 4.953881 3.583389 4.587529 1.345436 17 C 4.930593 6.012487 4.926952 4.733147 2.288885 18 H 3.722144 4.338760 2.689986 3.511857 1.067264 19 H 2.692696 5.039755 3.717736 5.184465 2.245012 20 H 5.907929 7.072664 5.904290 5.692818 3.013175 21 H 5.053280 5.835733 5.049976 4.451558 2.973717 22 O 4.684197 5.338936 4.074468 3.855237 1.403547 23 O 4.077605 5.813501 4.680011 5.154733 2.260502 16 17 18 19 20 16 C 0.000000 17 C 2.288885 0.000000 18 H 2.245014 3.259439 0.000000 19 H 1.067267 3.259443 2.899452 0.000000 20 H 3.013180 1.096806 3.921469 3.921502 0.000000 21 H 2.973710 1.098311 3.872501 3.872473 1.869008 22 O 2.260505 1.458369 2.064784 3.321145 2.082298 23 O 1.403543 1.458371 3.321141 2.064788 2.082295 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083540 2.333768 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7489881 0.7993760 0.7732749 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.7076921751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000364 0.000000 0.000175 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559802247374E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.06D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.93D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.14D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=1.01D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.44D-06 Max=1.60D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.98D-07 Max=3.70D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.31D-08 Max=6.10D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.24D-08 Max=1.34D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.18D-09 Max=2.42D-08 NDo= 72 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 -0.000238674 0.000000061 0.000121302 2 6 -0.000235805 0.000000028 0.000119217 3 6 -0.000223870 0.000000323 0.000109271 4 6 -0.000189544 0.000000368 0.000084581 5 6 -0.000184741 -0.000000598 0.000080971 6 6 -0.000226837 -0.000000191 0.000111010 7 1 -0.000019572 -0.000000095 0.000009742 8 1 -0.000021286 -0.000000047 0.000010819 9 1 -0.000021949 0.000000103 0.000011193 10 1 -0.000015398 -0.000000257 0.000004011 11 1 -0.000013863 0.000000001 0.000008741 12 1 -0.000014428 -0.000000169 0.000002522 13 1 -0.000012417 0.000000704 0.000009124 14 1 -0.000020169 0.000000177 0.000010135 15 6 0.000318424 -0.000000317 -0.000171124 16 6 0.000317999 0.000000036 -0.000170863 17 6 0.000136528 -0.000000008 -0.000040375 18 1 0.000032946 0.000001140 -0.000016634 19 1 0.000032853 -0.000001132 -0.000016604 20 1 0.000004220 0.000000032 0.000008021 21 1 0.000004515 -0.000000047 -0.000015331 22 8 0.000296000 0.000004469 -0.000135099 23 8 0.000295067 -0.000004581 -0.000134631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318424 RMS 0.000110968 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007297420 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.57189 # 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 -0.852720 -0.729021 1.546642 2 6 0 -0.853145 0.732853 1.544302 3 6 0 -1.530275 1.421203 0.613490 4 6 0 -2.336337 0.769787 -0.470531 5 6 0 -2.334145 -0.773275 -0.469353 6 6 0 -1.528819 -1.420740 0.617582 7 1 0 -1.533219 2.509815 0.593916 8 1 0 -0.278093 1.228866 2.323042 9 1 0 -0.277948 -1.222199 2.327387 10 1 0 -3.383952 1.131224 -0.391883 11 1 0 -1.969066 1.135133 -1.452069 12 1 0 -3.380928 -1.137523 -0.392907 13 1 0 -1.963246 -1.139119 -1.449365 14 1 0 -1.531089 -2.509412 0.601469 15 6 0 1.148006 -0.674161 -1.379790 16 6 0 1.147049 0.671281 -1.381339 17 6 0 2.489610 0.001505 0.347205 18 1 0 0.685934 -1.452117 -1.945791 19 1 0 0.683791 1.447267 -1.949079 20 1 0 3.583077 0.002170 0.261828 21 1 0 2.073235 0.002398 1.363559 22 8 0 1.975122 -1.166554 -0.358370 23 8 0 1.973499 1.167200 -0.361092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461876 0.000000 3 C 2.439942 1.341171 0.000000 4 C 2.918310 2.502153 1.499727 0.000000 5 C 2.502162 2.918320 2.575751 1.543064 0.000000 6 C 1.341171 2.439941 2.841947 2.575749 1.499730 7 H 3.443955 2.126811 1.088792 2.192200 3.542697 8 H 2.183189 1.087727 2.127798 3.500168 4.004172 9 H 1.087727 2.183187 3.390183 4.004162 3.500176 10 H 3.691277 3.211307 2.128610 1.110999 2.176055 11 H 3.703184 3.222630 2.130941 1.109858 2.177392 12 H 3.212563 3.693341 3.314337 2.176011 1.110979 13 H 3.221414 3.701168 3.316336 2.177438 1.109878 14 H 2.126812 3.443955 3.930633 3.542704 2.192198 15 C 3.545408 3.812428 3.941688 3.879740 3.600569 16 C 3.812216 3.544565 3.421957 3.601841 3.877779 17 C 3.625395 3.625180 4.271525 4.954666 4.953349 18 H 3.884251 4.395862 4.440435 4.030803 3.429514 19 H 4.395129 3.882817 3.386669 3.430198 4.028441 20 H 4.675647 4.675329 5.318240 6.013738 6.012442 21 H 3.021540 3.021579 3.944730 4.837055 4.835932 22 O 3.437615 3.902180 4.464169 4.727651 4.328599 23 O 3.901617 3.436437 3.645649 4.329504 4.725776 6 7 8 9 10 6 C 0.000000 7 H 3.930629 0.000000 8 H 3.390181 2.491195 0.000000 9 H 2.127799 4.302157 2.451069 0.000000 10 H 3.312561 2.509486 4.126344 4.751872 0.000000 11 H 3.318096 2.503151 4.137589 4.764576 1.768025 12 H 2.128757 4.206057 4.754341 4.127426 2.268749 13 H 2.130799 4.204121 4.762158 4.136542 2.879433 14 H 1.088793 5.019233 4.302154 2.491198 4.204055 15 C 3.422319 4.606754 4.400708 4.009595 4.977351 16 C 3.941130 3.803377 4.008038 4.401197 4.660530 17 C 4.271260 4.747172 3.615318 3.616345 6.026712 18 H 3.387771 5.203042 5.132246 4.386568 5.064805 19 H 4.439466 3.537084 4.384511 5.132168 4.367067 20 H 5.318149 5.707455 4.545549 4.546771 7.088130 21 H 3.944186 4.459373 2.820208 2.820756 5.842664 22 O 3.646189 5.170203 4.243228 3.506097 5.831002 23 O 4.463347 3.874497 3.504004 4.243367 5.357660 11 12 13 14 15 11 H 0.000000 12 H 2.877524 0.000000 13 H 2.274262 1.768029 0.000000 14 H 4.206133 2.508539 2.504073 0.000000 15 C 3.604845 4.658313 3.146572 3.804088 0.000000 16 C 3.151243 4.975072 3.599460 4.606599 1.345443 17 C 4.939868 6.025642 4.935242 4.747144 2.288872 18 H 3.739873 4.364605 2.713404 3.538586 1.067279 19 H 2.717001 5.062089 3.734423 5.202528 2.245004 20 H 5.920079 7.086955 5.915439 5.707722 3.013619 21 H 5.054805 5.842301 5.050622 4.458825 2.973171 22 O 4.695803 5.356240 4.086780 3.875316 1.403521 23 O 4.090853 5.829463 4.690566 5.169732 2.260485 16 17 18 19 20 16 C 0.000000 17 C 2.288873 0.000000 18 H 2.245006 3.259463 0.000000 19 H 1.067282 3.259468 2.899387 0.000000 20 H 3.013626 1.096794 3.921986 3.922024 0.000000 21 H 2.973162 1.098337 3.871953 3.871921 1.869072 22 O 2.260489 1.458388 2.064815 3.321137 2.082326 23 O 1.403517 1.458390 3.321132 2.064821 2.082322 21 22 23 21 H 0.000000 22 O 2.083534 0.000000 23 O 2.083539 2.333757 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7463541 0.7922238 0.7670906 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.2064209373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000362 0.000000 0.000171 Rot= 1.000000 -0.000001 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560439976513E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.08D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.95D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.12D-05 Max=1.09D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.90D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.43D-06 Max=1.59D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.94D-07 Max=3.66D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.23D-08 Max=6.04D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.23D-08 Max=1.33D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=2.39D-08 NDo= 72 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 -0.000202314 0.000000066 0.000102481 2 6 -0.000198564 0.000000091 0.000099736 3 6 -0.000188577 0.000000330 0.000091452 4 6 -0.000163362 0.000000241 0.000073324 5 6 -0.000156736 -0.000000616 0.000068378 6 6 -0.000192342 -0.000000141 0.000093637 7 1 -0.000016324 -0.000000064 0.000008042 8 1 -0.000017759 -0.000000004 0.000008929 9 1 -0.000018644 0.000000089 0.000009416 10 1 -0.000013373 -0.000000357 0.000004045 11 1 -0.000012591 0.000000184 0.000007332 12 1 -0.000011994 -0.000000220 0.000002025 13 1 -0.000010633 0.000000789 0.000007892 14 1 -0.000017096 0.000000177 0.000008550 15 6 0.000272057 -0.000000358 -0.000144602 16 6 0.000271530 0.000000027 -0.000144245 17 6 0.000115584 -0.000000048 -0.000035192 18 1 0.000028514 0.000001193 -0.000013759 19 1 0.000028400 -0.000001167 -0.000013727 20 1 0.000002730 0.000000031 0.000006505 21 1 0.000004470 -0.000000054 -0.000013734 22 8 0.000249100 0.000004298 -0.000113548 23 8 0.000247924 -0.000004486 -0.000112938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272057 RMS 0.000093992 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008201927 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 10.82978 # 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 -0.862838 -0.729011 1.551717 2 6 0 -0.863022 0.732857 1.549199 3 6 0 -1.539665 1.421204 0.618042 4 6 0 -2.344636 0.769789 -0.466771 5 6 0 -2.342002 -0.773268 -0.465918 6 6 0 -1.538432 -1.420730 0.622299 7 1 0 -1.542870 2.509822 0.598633 8 1 0 -0.288534 1.228810 2.328389 9 1 0 -0.289017 -1.222127 2.333195 10 1 0 -3.392390 1.130996 -0.389127 11 1 0 -1.976319 1.135356 -1.447863 12 1 0 -3.388791 -1.137899 -0.391730 13 1 0 -1.968814 -1.138723 -1.445243 14 1 0 -1.541311 -2.509410 0.606610 15 6 0 1.161497 -0.674174 -1.387255 16 6 0 1.160505 0.671275 -1.388783 17 6 0 2.495518 0.001502 0.345586 18 1 0 0.701858 -1.452101 -1.955302 19 1 0 0.699622 1.447224 -1.958531 20 1 0 3.589383 0.002201 0.265607 21 1 0 2.074045 0.002365 1.359862 22 8 0 1.984511 -1.166554 -0.362556 23 8 0 1.982835 1.167191 -0.365247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461870 0.000000 3 C 2.439932 1.341164 0.000000 4 C 2.918290 2.502135 1.499712 0.000000 5 C 2.502147 2.918303 2.575737 1.543060 0.000000 6 C 1.341164 2.439930 2.841937 2.575735 1.499716 7 H 3.443958 2.126822 1.088796 2.192174 3.542677 8 H 2.183142 1.087724 2.127824 3.500168 4.004148 9 H 1.087723 2.183139 3.390143 4.004136 3.500179 10 H 3.691224 3.211437 2.128661 1.110985 2.176105 11 H 3.703132 3.222393 2.130807 1.109883 2.177336 12 H 3.213194 3.694109 3.314801 2.176043 1.110957 13 H 3.220686 3.700307 3.315801 2.177400 1.109912 14 H 2.126823 3.443958 3.930631 3.542686 2.192170 15 C 3.569103 3.834211 3.963344 3.901959 3.623974 16 C 3.834222 3.567939 3.446833 3.625717 3.899480 17 C 3.642383 3.641888 4.286314 4.967623 4.965925 18 H 3.907725 4.416381 4.461211 4.053843 3.456033 19 H 4.415781 3.905937 3.413768 3.457133 4.050921 20 H 4.691591 4.690988 5.333378 6.028113 6.026427 21 H 3.032656 3.032462 3.952506 4.842547 4.841131 22 O 3.458798 3.920588 4.480835 4.743606 4.345581 23 O 3.920228 3.457260 3.665977 4.346865 4.741280 6 7 8 9 10 6 C 0.000000 7 H 3.930625 0.000000 8 H 3.390140 2.491266 0.000000 9 H 2.127827 4.302127 2.450942 0.000000 10 H 3.312317 2.509493 4.126546 4.751752 0.000000 11 H 3.318267 2.503034 4.137322 4.764569 1.768106 12 H 2.128867 4.206436 4.755203 4.128063 2.268899 13 H 2.130607 4.203658 4.761182 4.135851 2.879857 14 H 1.088797 5.019238 4.302123 2.491272 4.203634 15 C 3.447502 4.625492 4.419270 4.030632 4.999278 16 C 3.962979 3.826005 4.028391 4.420318 4.683963 17 C 4.286265 4.760701 3.631630 3.633386 6.040117 18 H 3.415247 5.220941 5.149580 4.407485 5.088041 19 H 4.460351 3.563281 4.404752 5.149928 4.394040 20 H 5.333522 5.721808 4.560469 4.562443 7.102676 21 H 3.952112 4.466417 2.832665 2.833870 5.849332 22 O 3.666834 5.184789 4.259776 3.526910 5.847264 23 O 4.480168 3.893882 3.524002 4.260486 5.375400 11 12 13 14 15 11 H 0.000000 12 H 2.877183 0.000000 13 H 2.274094 1.768113 0.000000 14 H 4.206473 2.508168 2.504324 0.000000 15 C 3.622700 4.680943 3.165124 3.827370 0.000000 16 C 3.171518 4.996330 3.615511 4.625815 1.345450 17 C 4.949687 6.038787 4.943424 4.761177 2.288862 18 H 3.758332 4.390545 2.736942 3.565544 1.067294 19 H 2.742025 5.084569 3.751151 5.220793 2.244997 20 H 5.932711 7.101185 5.926405 5.722630 3.013979 21 H 5.056919 5.849004 5.051277 4.466229 2.972726 22 O 4.707956 5.373457 4.098995 3.895378 1.403495 23 O 4.104628 5.845383 4.700974 5.184738 2.260470 16 17 18 19 20 16 C 0.000000 17 C 2.288863 0.000000 18 H 2.245001 3.259489 0.000000 19 H 1.067297 3.259495 2.899328 0.000000 20 H 3.013987 1.096786 3.922402 3.922449 0.000000 21 H 2.972717 1.098360 3.871522 3.871484 1.869129 22 O 2.260474 1.458406 2.064843 3.321131 2.082353 23 O 1.403491 1.458409 3.321125 2.064851 2.082349 21 22 23 21 H 0.000000 22 O 2.083533 0.000000 23 O 2.083540 2.333747 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7437926 0.7851565 0.7609525 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.7089953306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000361 0.000000 0.000169 Rot= 1.000000 -0.000001 0.000029 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560978056376E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.92D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.09D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.05D-05 Max=9.73D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.42D-06 Max=1.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.90D-07 Max=3.61D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.14D-08 Max=5.99D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.21D-08 Max=1.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.14D-09 Max=2.37D-08 NDo= 72 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 -0.000169727 0.000000110 0.000085732 2 6 -0.000164477 0.000000144 0.000081870 3 6 -0.000156708 0.000000370 0.000075449 4 6 -0.000140712 0.000000050 0.000063879 5 6 -0.000131086 -0.000000670 0.000056726 6 6 -0.000161860 -0.000000090 0.000078414 7 1 -0.000013372 -0.000000029 0.000006501 8 1 -0.000014464 0.000000042 0.000007177 9 1 -0.000015723 0.000000091 0.000007854 10 1 -0.000011695 -0.000000513 0.000004276 11 1 -0.000011642 0.000000430 0.000006042 12 1 -0.000009641 -0.000000307 0.000001378 13 1 -0.000008839 0.000000985 0.000006896 14 1 -0.000014440 0.000000194 0.000007208 15 6 0.000230892 -0.000000419 -0.000121136 16 6 0.000230190 0.000000000 -0.000120636 17 6 0.000095831 -0.000000106 -0.000029866 18 1 0.000024620 0.000001276 -0.000011186 19 1 0.000024471 -0.000001222 -0.000011155 20 1 0.000001201 0.000000031 0.000005356 21 1 0.000004230 -0.000000070 -0.000012419 22 8 0.000207258 0.000004223 -0.000094605 23 8 0.000205693 -0.000004520 -0.000093755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230892 RMS 0.000078823 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009522090 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25789 NET REACTION COORDINATE UP TO THIS POINT = 11.08766 # 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 -0.872953 -0.728994 1.556777 2 6 0 -0.872712 0.732867 1.553945 3 6 0 -1.548937 1.421209 0.622487 4 6 0 -2.353218 0.769793 -0.462817 5 6 0 -2.349788 -0.773259 -0.462547 6 6 0 -1.548085 -1.420715 0.627032 7 1 0 -1.552229 2.509830 0.603115 8 1 0 -0.298565 1.228767 2.333415 9 1 0 -0.300154 -1.222050 2.339038 10 1 0 -3.401154 1.130518 -0.385519 11 1 0 -1.984514 1.135830 -1.443612 12 1 0 -3.396514 -1.138512 -0.390946 13 1 0 -1.973990 -1.138088 -1.441147 14 1 0 -1.551661 -2.509404 0.611833 15 6 0 1.175110 -0.674193 -1.394779 16 6 0 1.174061 0.671263 -1.396270 17 6 0 2.501349 0.001495 0.344011 18 1 0 0.718024 -1.452096 -1.964943 19 1 0 0.715632 1.447177 -1.968071 20 1 0 3.595587 0.002244 0.269405 21 1 0 2.074825 0.002310 1.356196 22 8 0 1.993838 -1.166559 -0.366680 23 8 0 1.992076 1.167178 -0.369316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461864 0.000000 3 C 2.439923 1.341159 0.000000 4 C 2.918271 2.502117 1.499698 0.000000 5 C 2.502133 2.918289 2.575723 1.543056 0.000000 6 C 1.341159 2.439921 2.841928 2.575721 1.499704 7 H 3.443961 2.126833 1.088799 2.192150 3.542656 8 H 2.183098 1.087720 2.127849 3.500167 4.004126 9 H 1.087720 2.183093 3.390106 4.004110 3.500184 10 H 3.690812 3.211333 2.128681 1.110975 2.176159 11 H 3.703440 3.222395 2.130712 1.109903 2.177276 12 H 3.213984 3.695164 3.315532 2.176065 1.110933 13 H 3.219812 3.699170 3.315005 2.177374 1.109947 14 H 2.126834 3.443961 3.930628 3.542669 2.192145 15 C 3.592945 3.855952 3.985035 3.924633 3.647434 16 C 3.856355 3.591217 3.471673 3.650033 3.921223 17 C 3.659280 3.658297 4.300924 4.980770 4.978384 18 H 3.931488 4.437013 4.482163 4.077463 3.482741 19 H 4.436651 3.929080 3.440921 3.484606 4.073541 20 H 4.707429 4.706331 5.348295 6.042646 6.040252 21 H 3.043754 3.043156 3.960209 4.848237 4.846291 22 O 3.479891 3.938748 4.497360 4.759790 4.362449 23 O 3.938743 3.477726 3.686052 4.364429 4.756656 6 7 8 9 10 6 C 0.000000 7 H 3.930621 0.000000 8 H 3.390103 2.491332 0.000000 9 H 2.127854 4.302098 2.450823 0.000000 10 H 3.311784 2.509666 4.126538 4.751209 0.000000 11 H 3.318729 2.502766 4.137269 4.764987 1.768178 12 H 2.128993 4.207130 4.756411 4.128830 2.269041 13 H 2.130409 4.202880 4.759871 4.135042 2.880576 14 H 1.088801 5.019242 4.302094 2.491343 4.202900 15 C 3.472867 4.644132 4.437612 4.051906 5.021730 16 C 3.984997 3.848444 4.048455 4.439647 4.707985 17 C 4.301243 4.773926 3.647388 3.650426 6.053630 18 H 3.443047 5.238877 5.166852 4.428754 5.111957 19 H 4.481493 3.589348 4.424825 5.167957 4.421839 20 H 5.348838 5.735797 4.574813 4.578108 7.117325 21 H 3.960071 4.473289 2.844668 2.847027 5.856003 22 O 3.687449 5.199128 4.275887 3.547730 5.863689 23 O 4.496960 3.912855 3.543387 4.277606 5.393379 11 12 13 14 15 11 H 0.000000 12 H 2.876539 0.000000 13 H 2.273943 1.768190 0.000000 14 H 4.207130 2.507667 2.504715 0.000000 15 C 3.641674 4.703511 3.183422 3.850944 0.000000 16 C 3.192908 5.017581 3.631252 4.645286 1.345457 17 C 4.960371 6.051823 4.951171 4.775272 2.288855 18 H 3.777944 4.416472 2.760417 3.592930 1.067309 19 H 2.768173 5.107137 3.767666 5.239375 2.244993 20 H 5.946174 7.115256 5.936879 5.737577 3.014264 21 H 5.059845 5.855727 5.051588 4.473722 2.972374 22 O 4.721023 5.390479 4.110833 3.915518 1.403470 23 O 4.119268 5.861193 4.710918 5.199806 2.260455 16 17 18 19 20 16 C 0.000000 17 C 2.288855 0.000000 18 H 2.244997 3.259516 0.000000 19 H 1.067313 3.259525 2.899276 0.000000 20 H 3.014274 1.096779 3.922727 3.922789 0.000000 21 H 2.972363 1.098381 3.871198 3.871149 1.869179 22 O 2.260460 1.458424 2.064867 3.321126 2.082380 23 O 1.403465 1.458428 3.321119 2.064879 2.082375 21 22 23 21 H 0.000000 22 O 2.083535 0.000000 23 O 2.083544 2.333739 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7413031 0.7781800 0.7548673 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.2158784860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000360 0.000000 0.000167 Rot= 1.000000 -0.000002 0.000027 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561427387490E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.07D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.57D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.87D-07 Max=3.57D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 39 RMS=6.06D-08 Max=5.94D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.20D-08 Max=1.30D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.13D-09 Max=2.35D-08 NDo= 72 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 -0.000141073 0.000000221 0.000071234 2 6 -0.000133103 0.000000194 0.000065339 3 6 -0.000127738 0.000000452 0.000060898 4 6 -0.000121983 -0.000000260 0.000056489 5 6 -0.000106982 -0.000000795 0.000045390 6 6 -0.000135449 -0.000000017 0.000065310 7 1 -0.000010629 0.000000007 0.000005059 8 1 -0.000011327 0.000000085 0.000005506 9 1 -0.000013256 0.000000128 0.000006532 10 1 -0.000010337 -0.000000832 0.000004866 11 1 -0.000011225 0.000000773 0.000004927 12 1 -0.000007087 -0.000000429 0.000000390 13 1 -0.000006896 0.000001433 0.000006302 14 1 -0.000012238 0.000000254 0.000006125 15 6 0.000194616 -0.000000515 -0.000100477 16 6 0.000193616 -0.000000052 -0.000099709 17 6 0.000077325 -0.000000210 -0.000024596 18 1 0.000021248 0.000001409 -0.000008865 19 1 0.000021037 -0.000001294 -0.000008842 20 1 -0.000000394 0.000000038 0.000004499 21 1 0.000003871 -0.000000103 -0.000011404 22 8 0.000170129 0.000004238 -0.000078110 23 8 0.000167875 -0.000004727 -0.000076864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194616 RMS 0.000065351 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011534941 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34554 # 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 -0.883110 -0.728963 1.561865 2 6 0 -0.882045 0.732892 1.558419 3 6 0 -1.557970 1.421223 0.626743 4 6 0 -2.362315 0.769801 -0.458491 5 6 0 -2.357303 -0.773244 -0.459376 6 6 0 -1.557846 -1.420691 0.631845 7 1 0 -1.561023 2.509844 0.607160 8 1 0 -0.307803 1.228745 2.337845 9 1 0 -0.311553 -1.221956 2.345068 10 1 0 -3.410535 1.129493 -0.380248 11 1 0 -1.994513 1.136843 -1.439263 12 1 0 -3.403827 -1.139653 -0.391247 13 1 0 -1.978020 -1.136914 -1.437111 14 1 0 -1.562367 -2.509390 0.617319 15 6 0 1.188883 -0.674222 -1.402400 16 6 0 1.187731 0.671241 -1.403818 17 6 0 2.507008 0.001477 0.342540 18 1 0 0.734529 -1.452106 -1.974796 19 1 0 0.731850 1.447121 -1.977729 20 1 0 3.601599 0.002311 0.273371 21 1 0 2.075397 0.002208 1.352585 22 8 0 2.003084 -1.166575 -0.370738 23 8 0 2.001168 1.167157 -0.373270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439915 1.341155 0.000000 4 C 2.918249 2.502097 1.499684 0.000000 5 C 2.502123 2.918275 2.575708 1.543053 0.000000 6 C 1.341154 2.439912 2.841918 2.575705 1.499694 7 H 3.443965 2.126844 1.088802 2.192130 3.542631 8 H 2.183058 1.087717 2.127871 3.500163 4.004105 9 H 1.087716 2.183050 3.390073 4.004081 3.500191 10 H 3.689653 3.210761 2.128646 1.110975 2.176228 11 H 3.704486 3.222865 2.130685 1.109915 2.177207 12 H 3.215171 3.696892 3.316862 2.176071 1.110905 13 H 3.218557 3.697369 3.313607 2.177370 1.109990 14 H 2.126846 3.443966 3.930626 3.542651 2.192121 15 C 3.617045 3.877520 4.006683 3.948059 3.670768 16 C 3.878690 3.614225 3.496359 3.675076 3.942813 17 C 3.676030 3.674099 4.315147 4.994224 4.990469 18 H 3.955713 4.457705 4.503285 4.102011 3.509527 19 H 4.457821 3.952104 3.468029 3.512934 4.096131 20 H 4.723092 4.721034 5.362773 6.057470 6.053670 21 H 3.054697 3.053314 3.967595 4.854121 4.851120 22 O 3.500939 3.956462 4.513621 4.776396 4.378989 23 O 3.957155 3.497559 3.705677 4.382367 4.771671 6 7 8 9 10 6 C 0.000000 7 H 3.930614 0.000000 8 H 3.390067 2.491394 0.000000 9 H 2.127880 4.302073 2.450715 0.000000 10 H 3.310624 2.510187 4.126115 4.749774 0.000000 11 H 3.319811 2.502178 4.137629 4.766282 1.768244 12 H 2.129165 4.208512 4.758426 4.129933 2.269183 13 H 2.130177 4.201402 4.757758 4.133911 2.881954 14 H 1.088805 5.019244 4.302068 2.491412 4.201468 15 C 3.498555 4.662466 4.455421 4.073676 5.045080 16 C 4.007281 3.870419 4.067859 4.459394 4.733048 17 C 4.316167 4.786523 3.662047 3.667587 6.067302 18 H 3.471390 5.256720 5.183849 4.450672 5.137003 19 H 4.502992 3.615010 4.444406 5.186448 4.451088 20 H 5.364077 5.749070 4.587986 4.593857 7.132166 21 H 3.967943 4.479671 2.855656 2.860268 5.862503 22 O 3.708096 5.212984 4.291174 3.568783 5.880416 23 O 4.513734 3.931063 3.561640 4.294869 5.411839 11 12 13 14 15 11 H 0.000000 12 H 2.875229 0.000000 13 H 2.273818 1.768266 0.000000 14 H 4.208479 2.506862 2.505422 0.000000 15 C 3.662694 4.725679 3.200713 3.875110 0.000000 16 C 3.216320 5.038556 3.645890 4.665238 1.345464 17 C 4.972682 6.064535 4.957677 4.789547 2.288850 18 H 3.799622 4.441987 2.783231 3.621138 1.067323 19 H 2.796296 5.129537 3.783239 5.258487 2.244990 20 H 5.961271 7.128941 5.946069 5.752694 3.014482 21 H 5.064186 5.862312 5.050762 4.481302 2.972105 22 O 4.735849 5.407017 4.121556 3.935969 1.403446 23 O 4.135544 5.876705 4.719580 5.215078 2.260440 16 17 18 19 20 16 C 0.000000 17 C 2.288851 0.000000 18 H 2.244997 3.259544 0.000000 19 H 1.067329 3.259558 2.899230 0.000000 20 H 3.014497 1.096775 3.922968 3.923059 0.000000 21 H 2.972090 1.098399 3.870972 3.870903 1.869223 22 O 2.260448 1.458440 2.064888 3.321124 2.082408 23 O 1.403439 1.458447 3.321114 2.064906 2.082400 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083553 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388868 0.7713097 0.7488506 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.7282096015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 2\endo_irc.chk" B after Tr= -0.000360 0.000001 0.000166 Rot= 1.000000 -0.000004 0.000025 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561798496530E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.18D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=3.91D-04 Max=5.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.05D-05 Max=1.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.04D-05 Max=9.38D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.41D-06 Max=1.56D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.83D-07 Max=3.53D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 37 RMS=5.98D-08 Max=5.89D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.19D-08 Max=1.29D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.11D-09 Max=2.33D-08 NDo= 72 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 -0.000117004 0.000000539 0.000059538 2 6 -0.000103566 0.000000191 0.000049575 3 6 -0.000100922 0.000000575 0.000047013 4 6 -0.000108619 -0.000000824 0.000051853 5 6 -0.000082939 -0.000001043 0.000032897 6 6 -0.000113729 0.000000123 0.000054387 7 1 -0.000007927 -0.000000004 0.000003576 8 1 -0.000008204 0.000000089 0.000003752 9 1 -0.000011461 0.000000270 0.000005510 10 1 -0.000008934 -0.000001696 0.000006199 11 1 -0.000011980 0.000001161 0.000004472 12 1 -0.000003389 -0.000000455 -0.000001406 13 1 -0.000004601 0.000002590 0.000006803 14 1 -0.000010624 0.000000460 0.000005380 15 6 0.000163024 -0.000000688 -0.000082412 16 6 0.000161495 -0.000000166 -0.000081171 17 6 0.000060139 -0.000000398 -0.000019604 18 1 0.000018405 0.000001624 -0.000006747 19 1 0.000018082 -0.000001380 -0.000006753 20 1 -0.000002090 0.000000035 0.000003891 21 1 0.000003442 -0.000000161 -0.000010737 22 8 0.000137490 0.000004336 -0.000064034 23 8 0.000133914 -0.000005177 -0.000061983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163024 RMS 0.000053536 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 = 0.000000022 at pt 44 Maximum DWI gradient std dev = 0.014951327 at pt 386 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 11.60338 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001301 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.006154 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05003 -11.60338 2 -0.04999 -11.34554 3 -0.04994 -11.08766 4 -0.04989 -10.82978 5 -0.04983 -10.57189 6 -0.04975 -10.31400 7 -0.04966 -10.05611 8 -0.04956 -9.79822 9 -0.04945 -9.54033 10 -0.04931 -9.28244 11 -0.04916 -9.02456 12 -0.04899 -8.76667 13 -0.04880 -8.50879 14 -0.04858 -8.25090 15 -0.04834 -7.99302 16 -0.04806 -7.73514 17 -0.04776 -7.47726 18 -0.04741 -7.21938 19 -0.04704 -6.96151 20 -0.04661 -6.70365 21 -0.04615 -6.44579 22 -0.04563 -6.18794 23 -0.04505 -5.93010 24 -0.04440 -5.67227 25 -0.04368 -5.41443 26 -0.04288 -5.15660 27 -0.04198 -4.89876 28 -0.04098 -4.64092 29 -0.03986 -4.38307 30 -0.03860 -4.12522 31 -0.03721 -3.86737 32 -0.03565 -3.60951 33 -0.03393 -3.35165 34 -0.03202 -3.09379 35 -0.02991 -2.83593 36 -0.02760 -2.57807 37 -0.02508 -2.32021 38 -0.02235 -2.06237 39 -0.01941 -1.80453 40 -0.01628 -1.54671 41 -0.01299 -1.28890 42 -0.00963 -1.03110 43 -0.00631 -0.77331 44 -0.00329 -0.51554 45 -0.00096 -0.25779 46 0.00000 0.00000 47 -0.00121 0.25788 48 -0.00503 0.51571 49 -0.01115 0.77355 50 -0.01886 1.03138 51 -0.02756 1.28921 52 -0.03678 1.54704 53 -0.04624 1.80488 54 -0.05567 2.06272 55 -0.06488 2.32057 56 -0.07366 2.57842 57 -0.08181 2.83626 58 -0.08912 3.09409 59 -0.09537 3.35188 60 -0.10034 3.60955 61 -0.10388 3.86675 62 -0.10600 4.12199 63 -0.10711 4.37517 64 -0.10766 4.63023 65 -0.10785 4.87069 66 -0.10790 5.12195 -------------------------------------------------------------------------- Total number of points: 65 Total number of gradient calculations: 66 Total number of Hessian calculations: 66 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883110 -0.728963 1.561865 2 6 0 -0.882045 0.732892 1.558419 3 6 0 -1.557970 1.421223 0.626743 4 6 0 -2.362315 0.769801 -0.458491 5 6 0 -2.357303 -0.773244 -0.459376 6 6 0 -1.557846 -1.420691 0.631845 7 1 0 -1.561023 2.509844 0.607160 8 1 0 -0.307803 1.228745 2.337845 9 1 0 -0.311553 -1.221956 2.345068 10 1 0 -3.410535 1.129493 -0.380248 11 1 0 -1.994513 1.136843 -1.439263 12 1 0 -3.403827 -1.139653 -0.391247 13 1 0 -1.978020 -1.136914 -1.437111 14 1 0 -1.562367 -2.509390 0.617319 15 6 0 1.188883 -0.674222 -1.402400 16 6 0 1.187731 0.671241 -1.403818 17 6 0 2.507008 0.001477 0.342540 18 1 0 0.734529 -1.452106 -1.974796 19 1 0 0.731850 1.447121 -1.977729 20 1 0 3.601599 0.002311 0.273371 21 1 0 2.075397 0.002208 1.352585 22 8 0 2.003084 -1.166575 -0.370738 23 8 0 2.001168 1.167157 -0.373270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461859 0.000000 3 C 2.439915 1.341155 0.000000 4 C 2.918249 2.502097 1.499684 0.000000 5 C 2.502123 2.918275 2.575708 1.543053 0.000000 6 C 1.341154 2.439912 2.841918 2.575705 1.499694 7 H 3.443965 2.126844 1.088802 2.192130 3.542631 8 H 2.183058 1.087717 2.127871 3.500163 4.004105 9 H 1.087716 2.183050 3.390073 4.004081 3.500191 10 H 3.689653 3.210761 2.128646 1.110975 2.176228 11 H 3.704486 3.222865 2.130685 1.109915 2.177207 12 H 3.215171 3.696892 3.316862 2.176071 1.110905 13 H 3.218557 3.697369 3.313607 2.177370 1.109990 14 H 2.126846 3.443966 3.930626 3.542651 2.192121 15 C 3.617045 3.877520 4.006683 3.948059 3.670768 16 C 3.878690 3.614225 3.496359 3.675076 3.942813 17 C 3.676030 3.674099 4.315147 4.994224 4.990469 18 H 3.955713 4.457705 4.503285 4.102011 3.509527 19 H 4.457821 3.952104 3.468029 3.512934 4.096131 20 H 4.723092 4.721034 5.362773 6.057470 6.053670 21 H 3.054697 3.053314 3.967595 4.854121 4.851120 22 O 3.500939 3.956462 4.513621 4.776396 4.378989 23 O 3.957155 3.497559 3.705677 4.382367 4.771671 6 7 8 9 10 6 C 0.000000 7 H 3.930614 0.000000 8 H 3.390067 2.491394 0.000000 9 H 2.127880 4.302073 2.450715 0.000000 10 H 3.310624 2.510187 4.126115 4.749774 0.000000 11 H 3.319811 2.502178 4.137629 4.766282 1.768244 12 H 2.129165 4.208512 4.758426 4.129933 2.269183 13 H 2.130177 4.201402 4.757758 4.133911 2.881954 14 H 1.088805 5.019244 4.302068 2.491412 4.201468 15 C 3.498555 4.662466 4.455421 4.073676 5.045080 16 C 4.007281 3.870419 4.067859 4.459394 4.733048 17 C 4.316167 4.786523 3.662047 3.667587 6.067302 18 H 3.471390 5.256720 5.183849 4.450672 5.137003 19 H 4.502992 3.615010 4.444406 5.186448 4.451088 20 H 5.364077 5.749070 4.587986 4.593857 7.132166 21 H 3.967943 4.479671 2.855656 2.860268 5.862503 22 O 3.708096 5.212984 4.291174 3.568783 5.880416 23 O 4.513734 3.931063 3.561640 4.294869 5.411839 11 12 13 14 15 11 H 0.000000 12 H 2.875229 0.000000 13 H 2.273818 1.768266 0.000000 14 H 4.208479 2.506862 2.505422 0.000000 15 C 3.662694 4.725679 3.200713 3.875110 0.000000 16 C 3.216320 5.038556 3.645890 4.665238 1.345464 17 C 4.972682 6.064535 4.957677 4.789547 2.288850 18 H 3.799622 4.441987 2.783231 3.621138 1.067323 19 H 2.796296 5.129537 3.783239 5.258487 2.244990 20 H 5.961271 7.128941 5.946069 5.752694 3.014482 21 H 5.064186 5.862312 5.050762 4.481302 2.972105 22 O 4.735849 5.407017 4.121556 3.935969 1.403446 23 O 4.135544 5.876705 4.719580 5.215078 2.260440 16 17 18 19 20 16 C 0.000000 17 C 2.288851 0.000000 18 H 2.244997 3.259544 0.000000 19 H 1.067329 3.259558 2.899230 0.000000 20 H 3.014497 1.096775 3.922968 3.923059 0.000000 21 H 2.972090 1.098399 3.870972 3.870903 1.869223 22 O 2.260448 1.458440 2.064888 3.321124 2.082408 23 O 1.403439 1.458447 3.321114 2.064906 2.082400 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083553 2.333734 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7388868 0.7713097 0.7488506 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17687 -1.07175 -1.06692 -0.97583 -0.95399 Alpha occ. eigenvalues -- -0.94897 -0.88186 -0.81062 -0.79877 -0.76023 Alpha occ. eigenvalues -- -0.65695 -0.63378 -0.62701 -0.58866 -0.57864 Alpha occ. eigenvalues -- -0.57441 -0.57337 -0.53426 -0.51070 -0.50330 Alpha occ. eigenvalues -- -0.49019 -0.48527 -0.46286 -0.46275 -0.45723 Alpha occ. eigenvalues -- -0.42838 -0.41701 -0.41268 -0.32135 -0.31696 Alpha virt. eigenvalues -- 0.02288 0.03219 0.05458 0.07658 0.08243 Alpha virt. eigenvalues -- 0.10452 0.14573 0.15272 0.15702 0.16996 Alpha virt. eigenvalues -- 0.17099 0.17972 0.18263 0.18745 0.19427 Alpha virt. eigenvalues -- 0.20493 0.20647 0.21213 0.21674 0.21721 Alpha virt. eigenvalues -- 0.22195 0.22878 0.23244 0.23602 0.24228 Alpha virt. eigenvalues -- 0.24238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163076 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.163014 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.127591 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.254910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254845 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127534 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866064 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859977 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859979 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861551 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866677 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861700 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.866608 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.866073 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.021573 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.021390 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.797009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814859 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.814838 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.869915 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867524 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.396639 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.396656 Mulliken charges: 1 1 C -0.163076 2 C -0.163014 3 C -0.127591 4 C -0.254910 5 C -0.254845 6 C -0.127534 7 H 0.133936 8 H 0.140023 9 H 0.140021 10 H 0.138449 11 H 0.133323 12 H 0.138300 13 H 0.133392 14 H 0.133927 15 C -0.021573 16 C -0.021390 17 C 0.202991 18 H 0.185141 19 H 0.185162 20 H 0.130085 21 H 0.132476 22 O -0.396639 23 O -0.396656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023055 2 C -0.022991 3 C 0.006345 4 C 0.016862 5 C 0.016847 6 C 0.006394 15 C 0.163569 16 C 0.163772 17 C 0.465552 22 O -0.396639 23 O -0.396656 APT charges: 1 1 C -0.163076 2 C -0.163014 3 C -0.127591 4 C -0.254910 5 C -0.254845 6 C -0.127534 7 H 0.133936 8 H 0.140023 9 H 0.140021 10 H 0.138449 11 H 0.133323 12 H 0.138300 13 H 0.133392 14 H 0.133927 15 C -0.021573 16 C -0.021390 17 C 0.202991 18 H 0.185141 19 H 0.185162 20 H 0.130085 21 H 0.132476 22 O -0.396639 23 O -0.396656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023055 2 C -0.022991 3 C 0.006345 4 C 0.016862 5 C 0.016847 6 C 0.006394 15 C 0.163569 16 C 0.163772 17 C 0.465552 22 O -0.396639 23 O -0.396656 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8726 Y= -0.0012 Z= -0.8204 Tot= 1.1977 N-N= 3.607282096015D+02 E-N=-6.454695282512D+02 KE=-3.713610391095D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.453 0.013 77.951 24.594 -0.019 53.047 This type of calculation cannot be archived. My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 36 minutes 6.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 28 16:39:57 2017.