Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62255 0.70005 -0.95541 C 0.98985 1.35654 0.29133 C 0.99128 -1.35679 0.29052 C -0.62255 -0.69928 -0.9562 H -0.29566 1.41503 -1.68606 H -0.29488 -1.41374 -1.68693 C 0.60016 0.70328 1.4528 H 0.13823 1.2482 2.27078 C 0.60078 -0.70469 1.45226 H 0.13919 -1.25058 2.26981 H 0.83709 -2.43013 0.18785 H 0.83514 2.42994 0.18975 C 2.08132 -0.7706 -0.57464 H 3.0551 -1.13601 -0.18322 H 2.01873 -1.15591 -1.60914 C 2.08077 0.77197 -0.57392 H 3.05407 1.1377 -0.18165 H 2.01839 1.15819 -1.60807 C -2.40404 -0.00043 0.32816 H -2.23771 -0.00093 1.41334 H -3.44959 -0.00048 -0.00435 O -1.74947 1.16415 -0.24332 O -1.74905 -1.16435 -0.24435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622552 0.700053 -0.955411 2 6 0 0.989849 1.356544 0.291329 3 6 0 0.991275 -1.356790 0.290519 4 6 0 -0.622545 -0.699284 -0.956204 5 1 0 -0.295664 1.415028 -1.686059 6 1 0 -0.294884 -1.413742 -1.686925 7 6 0 0.600158 0.703282 1.452795 8 1 0 0.138234 1.248203 2.270777 9 6 0 0.600775 -0.704686 1.452261 10 1 0 0.139192 -1.250582 2.269807 11 1 0 0.837091 -2.430129 0.187849 12 1 0 0.835135 2.429943 0.189751 13 6 0 2.081319 -0.770602 -0.574644 14 1 0 3.055095 -1.136013 -0.183222 15 1 0 2.018727 -1.155905 -1.609136 16 6 0 2.080765 0.771966 -0.573920 17 1 0 3.054074 1.137701 -0.181650 18 1 0 2.018395 1.158190 -1.608073 19 6 0 -2.404036 -0.000434 0.328155 20 1 0 -2.237709 -0.000933 1.413341 21 1 0 -3.449591 -0.000477 -0.004349 22 8 0 -1.749469 1.164151 -0.243324 23 8 0 -1.749050 -1.164349 -0.244350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141303 0.000000 3 C 2.896098 2.713334 0.000000 4 C 1.399337 2.895269 2.142673 0.000000 5 H 1.073262 2.359243 3.639512 2.260499 0.000000 6 H 2.260665 3.638477 2.359604 1.073203 2.828770 7 C 2.700831 1.388385 2.397448 3.043923 3.340881 8 H 3.359695 2.157591 3.381581 3.845113 3.984049 9 C 3.044126 2.397459 1.388299 2.701341 3.891766 10 H 3.845421 3.381582 2.157523 3.360256 4.789932 11 H 3.638082 3.791165 1.089206 2.536773 4.424918 12 H 2.535501 1.089238 3.791290 3.637321 2.414005 13 C 3.101407 2.542826 1.510073 2.731585 3.415007 14 H 4.182404 3.271587 2.128973 3.783288 4.471456 15 H 3.293674 3.314024 2.169032 2.758830 3.460061 16 C 2.731049 1.510127 2.542803 3.101387 2.701443 17 H 3.782568 2.128997 3.271172 4.182341 3.682513 18 H 2.758706 2.169096 3.314325 3.293889 2.329574 19 C 2.304758 3.655298 3.656399 2.304708 3.241269 20 H 2.951457 3.676790 3.677692 2.951473 3.922087 21 H 3.063888 4.651619 4.652722 3.063747 3.844354 22 O 1.411523 2.797630 3.761889 2.291407 2.063486 23 O 2.291419 3.760774 2.798660 1.411395 3.293029 6 7 8 9 10 6 H 0.000000 7 C 3.891109 0.000000 8 H 4.789253 1.086005 0.000000 9 C 3.340577 1.407968 2.167415 0.000000 10 H 3.983814 2.167391 2.498785 1.086022 0.000000 11 H 2.414371 3.387402 4.284521 2.152147 2.492578 12 H 4.424112 2.152174 2.492559 3.387441 4.284534 13 C 2.701322 2.911474 3.993441 2.510916 3.477519 14 H 3.682474 3.476532 4.496073 2.980694 3.812213 15 H 2.329233 3.852835 4.936569 3.403871 4.311359 16 C 3.414646 2.510874 3.477431 2.911405 3.993393 17 H 4.471156 2.980241 3.811657 3.476022 4.495562 18 H 3.460103 3.404005 4.311448 3.852999 4.936754 19 C 3.241375 3.284085 3.434532 3.284581 3.435243 20 H 3.922021 2.924203 2.817915 2.924684 2.818655 21 H 3.844549 4.361079 4.428080 4.361546 4.428760 22 O 3.293225 2.934275 3.145026 3.448363 3.964064 23 O 2.063448 3.447771 3.963346 2.934528 3.145454 11 12 13 14 15 11 H 0.000000 12 H 4.860073 0.000000 13 C 2.209871 3.518631 0.000000 14 H 2.594604 4.217034 1.111295 0.000000 15 H 2.499813 4.182725 1.105690 1.762863 0.000000 16 C 3.518583 2.209904 1.542568 2.177693 2.189111 17 H 4.216747 2.594517 2.177686 2.273715 2.893145 18 H 4.182923 2.499926 2.189103 2.892804 2.314095 19 C 4.053148 4.051928 4.639678 5.599389 4.964780 20 H 4.105754 4.104717 4.816480 5.643686 5.346641 21 H 4.931104 4.929857 5.613314 6.605481 5.814882 22 O 4.449163 2.910320 4.304414 5.327119 4.631134 23 O 2.911549 4.448077 3.864694 4.804617 4.007350 16 17 18 19 20 16 C 0.000000 17 H 1.111291 0.000000 18 H 1.105681 1.762876 0.000000 19 C 4.639373 5.598769 4.964805 0.000000 20 H 4.816201 5.643000 5.346675 1.097859 0.000000 21 H 5.613013 6.604888 5.814921 1.097153 1.865075 22 O 3.864427 4.804012 4.007415 1.453033 2.083348 23 O 4.304116 5.326666 4.631152 1.453089 2.083330 21 22 23 21 H 0.000000 22 O 2.074580 0.000000 23 O 2.074618 2.328500 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): 1.9533722 1.0814052 0.9942662 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 382.1406191585 Hartrees. Integral buffers will 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615375849355E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-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=3.56D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.07D-04 Max=8.36D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.80D-05 Max=5.54D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.13D-06 Max=8.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.19D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=6.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.19D-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=1.74D-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 -- -0.94493 -0.86781 -0.80107 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60249 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46379 -0.46173 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 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 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993827 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.096508 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096828 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993881 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825344 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825313 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.174616 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856678 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.174316 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856699 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867946 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 4.264512 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857826 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870739 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.264596 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857816 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870732 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786555 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873672 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871903 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425951 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425810 Mulliken charges: 1 1 C 0.006173 2 C -0.096508 3 C -0.096828 4 C 0.006119 5 H 0.174656 6 H 0.174687 7 C -0.174616 8 H 0.143322 9 C -0.174316 10 H 0.143301 11 H 0.132067 12 H 0.132054 13 C -0.264512 14 H 0.142174 15 H 0.129261 16 C -0.264596 17 H 0.142184 18 H 0.129268 19 C 0.213445 20 H 0.126328 21 H 0.128097 22 O -0.425951 23 O -0.425810 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180830 2 C 0.035546 3 C 0.035239 4 C 0.180805 7 C -0.031293 9 C -0.031016 13 C 0.006924 16 C 0.006856 19 C 0.467871 22 O -0.425951 23 O -0.425810 APT charges: 1 1 C 0.006173 2 C -0.096508 3 C -0.096828 4 C 0.006119 5 H 0.174656 6 H 0.174687 7 C -0.174616 8 H 0.143322 9 C -0.174316 10 H 0.143301 11 H 0.132067 12 H 0.132054 13 C -0.264512 14 H 0.142174 15 H 0.129261 16 C -0.264596 17 H 0.142184 18 H 0.129268 19 C 0.213445 20 H 0.126328 21 H 0.128097 22 O -0.425951 23 O -0.425810 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.180830 2 C 0.035546 3 C 0.035239 4 C 0.180805 7 C -0.031293 9 C -0.031016 13 C 0.006924 16 C 0.006856 19 C 0.467871 22 O -0.425951 23 O -0.425810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1532 Y= 0.0002 Z= -0.8205 Tot= 1.4153 N-N= 3.821406191585D+02 E-N=-6.880737880755D+02 KE=-3.752890520623D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.132 -0.007 83.072 0.867 0.020 68.596 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000856 0.000025520 -0.000001846 2 6 0.000008838 0.000008273 -0.000004230 3 6 -0.000004432 -0.000009987 -0.000022913 4 6 0.000010996 -0.000024437 0.000012607 5 1 0.000002392 0.000000021 -0.000000563 6 1 0.000003690 -0.000000521 -0.000007812 7 6 -0.000012963 -0.000030146 0.000002326 8 1 0.000001640 -0.000000023 0.000000952 9 6 -0.000017864 0.000036193 0.000014862 10 1 0.000002996 0.000000196 0.000001643 11 1 0.000003963 -0.000003646 0.000002685 12 1 0.000001656 0.000000238 0.000001236 13 6 0.000004055 0.000002927 -0.000000683 14 1 0.000000240 -0.000001860 -0.000002543 15 1 -0.000002085 0.000003514 -0.000000505 16 6 -0.000001756 -0.000003064 0.000002172 17 1 -0.000000077 0.000002953 -0.000003213 18 1 -0.000002514 -0.000002637 -0.000000537 19 6 0.000001657 -0.000002472 0.000004786 20 1 -0.000000454 0.000000197 0.000000084 21 1 0.000000245 0.000000031 -0.000000458 22 8 0.000004237 0.000000775 -0.000002270 23 8 -0.000005314 -0.000002046 0.000004221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036193 RMS 0.000009024 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 -0.597461 0.693029 -0.971009 2 6 0 1.040095 1.360478 0.299933 3 6 0 1.041502 -1.360705 0.299100 4 6 0 -0.597435 -0.692243 -0.971781 5 1 0 -0.243169 1.421828 -1.674411 6 1 0 -0.242399 -1.420516 -1.675275 7 6 0 0.639372 0.708918 1.445573 8 1 0 0.165397 1.245648 2.262304 9 6 0 0.639992 -0.710301 1.445035 10 1 0 0.166357 -1.248019 2.261333 11 1 0 0.876464 -2.431189 0.183766 12 1 0 0.874484 2.431014 0.185653 13 6 0 2.118431 -0.770483 -0.578772 14 1 0 3.094494 -1.135146 -0.190511 15 1 0 2.052730 -1.156303 -1.612572 16 6 0 2.117877 0.771863 -0.578048 17 1 0 3.093481 1.136853 -0.188945 18 1 0 2.052394 1.158601 -1.611510 19 6 0 -2.367058 -0.000428 0.324493 20 1 0 -2.200041 -0.000922 1.409549 21 1 0 -3.412600 -0.000469 -0.007855 22 8 0 -1.711705 1.164569 -0.246775 23 8 0 -1.711289 -1.164751 -0.247798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.177699 0.000000 3 C 2.918425 2.721184 0.000000 4 C 1.385272 2.917606 2.179012 0.000000 5 H 1.073053 2.355539 3.645218 2.255767 0.000000 6 H 2.255910 3.644196 2.355873 1.073003 2.842344 7 C 2.714752 1.377534 2.399885 3.055575 3.319852 8 H 3.367738 2.151553 3.378581 3.846641 3.961779 9 C 3.055797 2.399889 1.377462 2.715244 3.880320 10 H 3.846963 3.378574 2.151496 3.368277 4.773455 11 H 3.642348 3.796973 1.089254 2.555700 4.421780 12 H 2.554425 1.089281 3.797091 3.641557 2.393208 13 C 3.109950 2.544784 1.509568 2.745269 3.403499 14 H 4.193082 3.269439 2.122586 3.799590 4.458707 15 H 3.294714 3.319230 2.172291 2.765743 3.452786 16 C 2.744758 1.509614 2.544763 3.109911 2.683096 17 H 3.798902 2.122594 3.269037 4.193004 3.663476 18 H 2.765633 2.172353 3.319523 3.294915 2.311461 19 C 2.300148 3.668972 3.670053 2.300110 3.244893 20 H 2.952438 3.685531 3.686423 2.952458 3.919742 21 H 3.055096 4.666198 4.667279 3.054973 3.853002 22 O 1.410108 2.812414 3.775598 2.283634 2.064200 23 O 2.283636 3.774507 2.813424 1.409995 3.298634 6 7 8 9 10 6 H 0.000000 7 C 3.879652 0.000000 8 H 4.772762 1.086178 0.000000 9 C 3.319541 1.419219 2.172305 0.000000 10 H 3.961530 2.172282 2.493668 1.086192 0.000000 11 H 2.393606 3.392438 4.283114 2.146665 2.494078 12 H 4.420946 2.146693 2.494068 3.392475 4.283127 13 C 2.682979 2.911050 3.993850 2.507029 3.479199 14 H 3.663443 3.479219 4.501566 2.979947 3.820767 15 H 2.311137 3.850828 4.934172 3.397602 4.309750 16 C 3.403136 2.506987 3.479117 2.910982 3.993800 17 H 4.458409 2.979502 3.820227 3.478718 4.501059 18 H 3.452822 3.397734 4.309845 3.850991 4.934355 19 C 3.244981 3.286124 3.423616 3.286622 3.424329 20 H 3.919662 2.927018 2.806497 2.927502 2.807246 21 H 3.853180 4.362815 4.416842 4.363285 4.417526 22 O 3.298808 2.932442 3.134575 3.450773 3.954529 23 O 2.064157 3.450180 3.953807 2.932700 3.135000 11 12 13 14 15 11 H 0.000000 12 H 4.862204 0.000000 13 C 2.209499 3.518712 0.000000 14 H 2.596048 4.217516 1.111947 0.000000 15 H 2.497151 4.182190 1.105403 1.762946 0.000000 16 C 3.518665 2.209536 1.542346 2.177303 2.189133 17 H 4.217226 2.595982 2.177296 2.272000 2.892825 18 H 4.182393 2.497259 2.189126 2.892488 2.314904 19 C 4.055717 4.054477 4.639880 5.601908 4.962136 20 H 4.107752 4.106695 4.816103 5.646128 5.343611 21 H 4.933679 4.932408 5.613481 6.607808 5.812133 22 O 4.451231 2.911915 4.304020 5.328358 4.628478 23 O 2.913173 4.450127 3.864161 4.806215 4.003812 16 17 18 19 20 16 C 0.000000 17 H 1.111945 0.000000 18 H 1.105394 1.762960 0.000000 19 C 4.639575 5.601296 4.962158 0.000000 20 H 4.815824 5.645449 5.343640 1.097835 0.000000 21 H 5.613180 6.607222 5.812169 1.097093 1.865298 22 O 3.863892 4.805614 4.003870 1.453634 2.083327 23 O 4.303725 5.327913 4.628496 1.453685 2.083309 21 22 23 21 H 0.000000 22 O 2.075437 0.000000 23 O 2.075472 2.329320 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): 1.9491357 1.0783585 0.9917237 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 381.9758958962 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.071569 0.000016 -0.007557 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710524398488E-02 A.U. after 15 cycles NFock= 14 Conv=0.53D-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=8.12D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.70D-04 Max=2.33D-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=9.18D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.00D-06 Max=2.38D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=5.03D-07 Max=6.11D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.14D-07 Max=9.37D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.49D-08 Max=1.14D-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 -0.007930112 -0.002512545 -0.007702098 2 6 0.008174562 0.003140991 0.007034997 3 6 0.008149309 -0.003139652 0.007000115 4 6 -0.007905319 0.002513784 -0.007674149 5 1 0.000603160 0.000104697 0.000967272 6 1 0.000603499 -0.000104944 0.000959507 7 6 0.000533191 0.002517678 -0.000935777 8 1 -0.000526372 -0.000159720 -0.000255067 9 6 0.000529422 -0.002510284 -0.000924949 10 1 -0.000524852 0.000159459 -0.000254355 11 1 0.000204956 -0.000074316 0.000086790 12 1 0.000201447 0.000070364 0.000084610 13 6 -0.000326727 0.000039794 0.000156184 14 1 0.000121145 0.000065746 -0.000235314 15 1 -0.000265714 -0.000022733 0.000063860 16 6 -0.000332130 -0.000040945 0.000158867 17 1 0.000121318 -0.000064509 -0.000236405 18 1 -0.000266393 0.000023327 0.000063770 19 6 -0.000643754 -0.000004089 0.000362626 20 1 -0.000016177 0.000000356 0.000020063 21 1 -0.000044610 -0.000000001 0.000031892 22 8 -0.000223593 0.000323938 0.000609237 23 8 -0.000236254 -0.000326398 0.000618326 ------------------------------------------------------------------- Cartesian Forces: Max 0.008174562 RMS 0.002766916 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 = 0.000019520 at pt 18 Maximum DWI gradient std dev = 0.030240293 at pt 22 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 = 0.25777 NET REACTION COORDINATE UP TO THIS POINT = 0.25777 # 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 -0.610683 0.687952 -0.983471 2 6 0 1.053394 1.365322 0.312014 3 6 0 1.054750 -1.365540 0.311129 4 6 0 -0.610609 -0.687172 -0.984197 5 1 0 -0.230689 1.427685 -1.660070 6 1 0 -0.229955 -1.426330 -1.660999 7 6 0 0.640408 0.713417 1.443618 8 1 0 0.154958 1.243187 2.258188 9 6 0 0.641029 -0.714794 1.443082 10 1 0 0.155949 -1.245565 2.257233 11 1 0 0.881217 -2.433422 0.186032 12 1 0 0.879191 2.433228 0.187893 13 6 0 2.118062 -0.770433 -0.578483 14 1 0 3.097324 -1.133903 -0.195525 15 1 0 2.047471 -1.156544 -1.611654 16 6 0 2.117505 0.771813 -0.577757 17 1 0 3.096326 1.135624 -0.193991 18 1 0 2.047107 1.158846 -1.610589 19 6 0 -2.368085 -0.000434 0.325068 20 1 0 -2.200367 -0.000913 1.409979 21 1 0 -3.413607 -0.000469 -0.007183 22 8 0 -1.712101 1.165001 -0.246020 23 8 0 -1.711697 -1.165189 -0.247033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.215009 0.000000 3 C 2.943890 2.730863 0.000000 4 C 1.375125 2.943095 2.216185 0.000000 5 H 1.072094 2.354119 3.652408 2.252502 0.000000 6 H 2.252596 3.651451 2.354454 1.072061 2.854015 7 C 2.730685 1.369695 2.403387 3.069361 3.301798 8 H 3.376810 2.147020 3.377295 3.850382 3.941511 9 C 3.069632 2.403381 1.369654 2.731124 3.870356 10 H 3.850764 3.377279 2.146988 3.377318 4.758258 11 H 3.651915 3.804730 1.089098 2.577667 4.421829 12 H 2.576394 1.089117 3.804819 3.651054 2.378638 13 C 3.120409 2.547147 1.508706 2.759924 3.393845 14 H 4.205869 3.268237 2.117182 3.817111 4.447729 15 H 3.295840 3.323928 2.173999 2.771173 3.445373 16 C 2.759465 1.508734 2.547124 3.120327 2.667506 17 H 3.816491 2.117161 3.267874 4.205756 3.647426 18 H 2.771077 2.174052 3.324199 3.295999 2.294140 19 C 2.296653 3.684017 3.685039 2.296629 3.247885 20 H 2.954698 3.695821 3.696683 2.954718 3.917362 21 H 3.046875 4.682027 4.683051 3.046788 3.860392 22 O 1.408734 2.828337 3.790714 2.277879 2.064732 23 O 2.277873 3.789690 2.829296 1.408653 3.303491 6 7 8 9 10 6 H 0.000000 7 C 3.869715 0.000000 8 H 4.757574 1.086206 0.000000 9 C 3.301547 1.428211 2.175857 0.000000 10 H 3.941338 2.175840 2.488753 1.086215 0.000000 11 H 2.379172 3.397367 4.282375 2.142789 2.495374 12 H 4.420950 2.142805 2.495362 3.397390 4.282378 13 C 2.667437 2.911042 3.994390 2.504286 3.480937 14 H 3.647452 3.483650 4.508745 2.982293 3.831472 15 H 2.293880 3.848540 4.931125 3.391848 4.307443 16 C 3.393496 2.504233 3.480857 2.910974 3.994331 17 H 4.447456 2.981871 3.830979 3.483180 4.508257 18 H 3.445387 3.391959 4.307526 3.848700 4.931300 19 C 3.247961 3.288126 3.413106 3.288622 3.413849 20 H 3.917301 2.929404 2.795497 2.929889 2.796287 21 H 3.860548 4.364573 4.406047 4.365043 4.406765 22 O 3.303622 2.931399 3.124592 3.453101 3.945467 23 O 2.064717 3.452515 3.944719 2.931665 3.125046 11 12 13 14 15 11 H 0.000000 12 H 4.866650 0.000000 13 C 2.209026 3.519315 0.000000 14 H 2.597203 4.218003 1.112529 0.000000 15 H 2.494442 4.182070 1.105218 1.762987 0.000000 16 C 3.519277 2.209059 1.542247 2.176672 2.189157 17 H 4.217726 2.597171 2.176670 2.269528 2.892041 18 H 4.182288 2.494517 2.189154 2.891722 2.315390 19 C 4.061617 4.060336 4.640563 5.605932 4.958288 20 H 4.112336 4.111231 4.816116 5.650384 5.339464 21 H 4.939849 4.938528 5.614142 6.611533 5.808116 22 O 4.456525 2.917443 4.304252 5.330860 4.624814 23 O 2.918761 4.455386 3.864291 4.809399 3.999201 16 17 18 19 20 16 C 0.000000 17 H 1.112531 0.000000 18 H 1.105212 1.762994 0.000000 19 C 4.640256 5.605340 4.958288 0.000000 20 H 4.815830 5.649725 5.339468 1.097799 0.000000 21 H 5.613838 6.610963 5.808126 1.097045 1.865557 22 O 3.864004 4.808798 3.999216 1.454199 2.083289 23 O 4.303968 5.330445 4.624828 1.454235 2.083272 21 22 23 21 H 0.000000 22 O 2.076172 0.000000 23 O 2.076198 2.330190 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): 1.9432152 1.0746401 0.9886699 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 381.7307386273 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000083 0.000000 0.000199 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.942748421193E-02 A.U. after 15 cycles NFock= 14 Conv=0.47D-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=7.79D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.50D-04 Max=2.11D-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=9.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.87D-06 Max=2.20D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=4.45D-07 Max=5.39D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.50D-08 Max=7.43D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.24D-08 Max=9.34D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.35D-09 Max=9.69D-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 -0.012482898 -0.003636207 -0.012139316 2 6 0.012856575 0.004904875 0.010930185 3 6 0.012827365 -0.004895508 0.010899400 4 6 -0.012454831 0.003635316 -0.012109836 5 1 0.000830974 0.000272401 0.001218428 6 1 0.000829522 -0.000272712 0.001216216 7 6 0.000806538 0.003502656 -0.001257997 8 1 -0.000812306 -0.000217996 -0.000355290 9 6 0.000808552 -0.003501427 -0.001263413 10 1 -0.000811439 0.000217114 -0.000354857 11 1 0.000469188 -0.000198409 0.000241600 12 1 0.000467978 0.000197849 0.000241148 13 6 -0.000218737 0.000012732 0.000395049 14 1 0.000250516 0.000118752 -0.000451170 15 1 -0.000462511 -0.000024294 0.000098965 16 6 -0.000216417 -0.000013127 0.000395340 17 1 0.000251835 -0.000118498 -0.000452866 18 1 -0.000463764 0.000023888 0.000098987 19 6 -0.001062526 -0.000003196 0.000591278 20 1 -0.000031658 0.000000399 0.000033621 21 1 -0.000083781 -0.000000103 0.000057947 22 8 -0.000645909 0.000533539 0.000980073 23 8 -0.000652266 -0.000538045 0.000986508 ------------------------------------------------------------------- Cartesian Forces: Max 0.012856575 RMS 0.004323143 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 = 0.000015840 at pt 45 Maximum DWI gradient std dev = 0.019026728 at pt 24 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 = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.51552 # 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 -0.624057 0.683990 -0.996363 2 6 0 1.067068 1.370469 0.323702 3 6 0 1.068395 -1.370678 0.322786 4 6 0 -0.623955 -0.683211 -0.997059 5 1 0 -0.220354 1.432857 -1.647432 6 1 0 -0.219640 -1.431496 -1.648378 7 6 0 0.641288 0.717080 1.442283 8 1 0 0.144713 1.240767 2.254168 9 6 0 0.641910 -0.718456 1.441741 10 1 0 0.145715 -1.243156 2.253214 11 1 0 0.888188 -2.436369 0.189886 12 1 0 0.886149 2.436171 0.191743 13 6 0 2.118006 -0.770437 -0.577986 14 1 0 3.101014 -1.132395 -0.201759 15 1 0 2.041317 -1.156734 -1.610531 16 6 0 2.117452 0.771816 -0.577259 17 1 0 3.100034 1.134120 -0.200245 18 1 0 2.040940 1.159031 -1.609467 19 6 0 -2.369239 -0.000437 0.325704 20 1 0 -2.200808 -0.000909 1.410455 21 1 0 -3.414772 -0.000471 -0.006405 22 8 0 -1.712748 1.165438 -0.245229 23 8 0 -1.712349 -1.165629 -0.246237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.252494 0.000000 3 C 2.970893 2.741148 0.000000 4 C 1.367201 2.970113 2.253586 0.000000 5 H 1.071294 2.355148 3.660935 2.250250 0.000000 6 H 2.250323 3.660017 2.355466 1.071269 2.864353 7 C 2.747578 1.363609 2.407161 3.084160 3.286503 8 H 3.386289 2.143422 3.376843 3.855258 3.923347 9 C 3.084458 2.407152 1.363578 2.747982 3.861948 10 H 3.855670 3.376824 2.143398 3.386769 4.744480 11 H 3.664793 3.813387 1.088960 2.601726 4.424423 12 H 2.600472 1.088974 3.813461 3.663906 2.369294 13 C 3.131980 2.549704 1.507767 2.775172 3.386170 14 H 4.219810 3.267625 2.112691 3.835318 4.438691 15 H 3.296920 3.328239 2.174871 2.775653 3.438387 16 C 2.774749 1.507788 2.549682 3.131876 2.654729 17 H 3.834746 2.112660 3.267282 4.219680 3.634360 18 H 2.775566 2.174920 3.328494 3.297054 2.278130 19 C 2.293897 3.699675 3.700662 2.293883 3.250432 20 H 2.957702 3.706848 3.707692 2.957723 3.915170 21 H 3.039176 4.698440 4.699428 3.039110 3.866743 22 O 1.407567 2.844837 3.806479 2.273372 2.065170 23 O 2.273358 3.805494 2.845764 1.407502 3.307798 6 7 8 9 10 6 H 0.000000 7 C 3.861315 0.000000 8 H 4.743796 1.086274 0.000000 9 C 3.286264 1.435536 2.178484 0.000000 10 H 3.923185 2.178468 2.483922 1.086281 0.000000 11 H 2.369866 3.402013 4.281978 2.139864 2.496467 12 H 4.423535 2.139879 2.496460 3.402032 4.281980 13 C 2.654680 2.911166 3.994986 2.502171 3.482684 14 H 3.634406 3.489080 4.516989 2.986575 3.843560 15 H 2.277906 3.845898 4.927576 3.386265 4.304568 16 C 3.385834 2.502120 3.482613 2.911099 3.994926 17 H 4.438435 2.986177 3.843102 3.488629 4.516514 18 H 3.438396 3.386373 4.304652 3.846052 4.927746 19 C 3.250493 3.290114 3.402868 3.290609 3.403621 20 H 3.915107 2.931557 2.784794 2.932047 2.785604 21 H 3.866882 4.366371 4.395542 4.366841 4.396272 22 O 3.307909 2.930906 3.114935 3.455335 3.936677 23 O 2.065155 3.454750 3.935917 2.931172 3.115392 11 12 13 14 15 11 H 0.000000 12 H 4.872541 0.000000 13 C 2.208485 3.520268 0.000000 14 H 2.598139 4.218428 1.113043 0.000000 15 H 2.491720 4.182292 1.105104 1.763005 0.000000 16 C 3.520234 2.208518 1.542253 2.175871 2.189235 17 H 4.218158 2.598130 2.175869 2.266516 2.890986 18 H 4.182512 2.491784 2.189232 2.890680 2.315765 19 C 4.069772 4.068483 4.641651 5.610990 4.953689 20 H 4.118635 4.117513 4.816453 5.655865 5.334595 21 H 4.948494 4.947161 5.615263 6.616259 5.803367 22 O 4.463990 2.925743 4.304999 5.334251 4.620556 23 O 2.927077 4.462845 3.864952 4.813683 3.993919 16 17 18 19 20 16 C 0.000000 17 H 1.113046 0.000000 18 H 1.105098 1.763011 0.000000 19 C 4.641348 5.610418 4.953679 0.000000 20 H 4.816168 5.655225 5.334586 1.097749 0.000000 21 H 5.614962 6.615706 5.803365 1.097012 1.865798 22 O 3.864662 4.813094 3.993916 1.454719 2.083232 23 O 4.304723 5.333854 4.620565 1.454749 2.083217 21 22 23 21 H 0.000000 22 O 2.076840 0.000000 23 O 2.076862 2.331067 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): 1.9365238 1.0704937 0.9853236 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 381.4382027765 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000086 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124514753782E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=7.42D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.32D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.67D-05 Max=4.39D-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=4.09D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=7.37D-08 Max=5.83D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.00D-08 Max=7.45D-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 -0.014698200 -0.003236372 -0.014511158 2 6 0.015292614 0.005907153 0.012439356 3 6 0.015261246 -0.005896527 0.012404914 4 6 -0.014667896 0.003235613 -0.014479653 5 1 0.000760434 0.000307579 0.001163205 6 1 0.000758721 -0.000307367 0.001161552 7 6 0.000795627 0.003334123 -0.000936956 8 1 -0.000916842 -0.000235560 -0.000388908 9 6 0.000796888 -0.003333473 -0.000942600 10 1 -0.000915906 0.000234520 -0.000388659 11 1 0.000777820 -0.000312214 0.000450175 12 1 0.000776719 0.000311916 0.000449966 13 6 0.000154853 -0.000043070 0.000695546 14 1 0.000374688 0.000156405 -0.000649867 15 1 -0.000623328 -0.000012449 0.000129209 16 6 0.000158517 0.000042616 0.000695983 17 1 0.000376393 -0.000156013 -0.000651791 18 1 -0.000624604 0.000011898 0.000129118 19 6 -0.001359370 -0.000003627 0.000753773 20 1 -0.000048131 0.000000423 0.000044310 21 1 -0.000113913 -0.000000179 0.000078359 22 8 -0.001155106 0.000627773 0.001173454 23 8 -0.001161225 -0.000633167 0.001180673 ------------------------------------------------------------------- Cartesian Forces: Max 0.015292614 RMS 0.005053801 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 = 0.000010555 at pt 45 Maximum DWI gradient std dev = 0.010371824 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25776 NET REACTION COORDINATE UP TO THIS POINT = 0.77328 # 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 -0.637524 0.681073 -1.009595 2 6 0 1.081021 1.375787 0.335034 3 6 0 1.082321 -1.375986 0.334087 4 6 0 -0.637395 -0.680295 -1.010263 5 1 0 -0.212668 1.437264 -1.637159 6 1 0 -0.211972 -1.435897 -1.638119 7 6 0 0.642010 0.719972 1.441488 8 1 0 0.134898 1.238469 2.250319 9 6 0 0.642633 -0.721348 1.440942 10 1 0 0.135911 -1.240870 2.249367 11 1 0 0.897794 -2.440089 0.195655 12 1 0 0.895744 2.439889 0.197512 13 6 0 2.118339 -0.770490 -0.577264 14 1 0 3.105598 -1.130735 -0.209353 15 1 0 2.034189 -1.156762 -1.609203 16 6 0 2.117789 0.771869 -0.576536 17 1 0 3.104637 1.132465 -0.207859 18 1 0 2.033798 1.159053 -1.608141 19 6 0 -2.370515 -0.000440 0.326406 20 1 0 -2.201367 -0.000904 1.410982 21 1 0 -3.416106 -0.000473 -0.005488 22 8 0 -1.713677 1.165868 -0.244429 23 8 0 -1.713282 -1.166063 -0.245433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289989 0.000000 3 C 2.999139 2.751773 0.000000 4 C 1.361368 2.998375 2.291001 0.000000 5 H 1.070591 2.359439 3.671128 2.248877 0.000000 6 H 2.248932 3.670249 2.359741 1.070571 2.873162 7 C 2.765235 1.359067 2.411069 3.099792 3.274606 8 H 3.396228 2.140636 3.377119 3.861281 3.908044 9 C 3.100115 2.411056 1.359045 2.765603 3.855626 10 H 3.861722 3.377099 2.140619 3.396680 4.732757 11 H 3.681233 3.822814 1.088820 2.628293 4.430147 12 H 2.627062 1.088832 3.822874 3.680324 2.366400 13 C 3.144634 2.552414 1.506824 2.791002 3.380998 14 H 4.234854 3.267708 2.109295 3.854134 4.432170 15 H 3.297759 3.332025 2.174968 2.779049 3.431926 16 C 2.790614 1.506839 2.552392 3.144509 2.645505 17 H 3.853609 2.109256 3.267384 4.234709 3.624957 18 H 2.778971 2.175014 3.332263 3.297868 2.263814 19 C 2.291858 3.715801 3.716754 2.291852 3.252519 20 H 2.961400 3.718470 3.719295 2.961419 3.913364 21 H 3.032038 4.715316 4.716269 3.031990 3.871880 22 O 1.406631 2.861850 3.822735 2.270066 2.065522 23 O 2.270046 3.821789 2.862744 1.406580 3.311504 6 7 8 9 10 6 H 0.000000 7 C 3.855001 0.000000 8 H 4.732072 1.086374 0.000000 9 C 3.274376 1.441321 2.180315 0.000000 10 H 3.907890 2.180300 2.479339 1.086380 0.000000 11 H 2.367004 3.406393 4.281991 2.137736 2.497264 12 H 4.429254 2.137749 2.497261 3.406407 4.281991 13 C 2.645473 2.911423 3.995645 2.500655 3.484411 14 H 3.625019 3.495662 4.526386 2.992869 3.857003 15 H 2.263623 3.842786 4.923449 3.380738 4.301058 16 C 3.380676 2.500607 3.484348 2.911357 3.995583 17 H 4.431932 2.992496 3.856582 3.495230 4.525927 18 H 3.431930 3.380843 4.301144 3.842935 4.923614 19 C 3.252568 3.292068 3.393145 3.292561 3.393909 20 H 3.913299 2.933494 2.774648 2.933986 2.775477 21 H 3.872003 4.368191 4.385576 4.368660 4.386318 22 O 3.311596 2.930939 3.105845 3.457493 3.928407 23 O 2.065506 3.456911 3.927636 2.931205 3.106306 11 12 13 14 15 11 H 0.000000 12 H 4.879979 0.000000 13 C 2.207871 3.521583 0.000000 14 H 2.598622 4.218809 1.113470 0.000000 15 H 2.489143 4.182843 1.105073 1.763001 0.000000 16 C 3.521553 2.207903 1.542359 2.174969 2.189293 17 H 4.218545 2.598633 2.174967 2.263201 2.889669 18 H 4.183062 2.489194 2.189290 2.889375 2.315815 19 C 4.080542 4.079249 4.643210 5.617153 4.948239 20 H 4.126917 4.125783 4.817182 5.662674 5.328926 21 H 4.960033 4.958693 5.616933 6.622060 5.797812 22 O 4.473967 2.937264 4.306345 5.338635 4.615595 23 O 2.938608 4.472819 3.866252 4.819144 3.987918 16 17 18 19 20 16 C 0.000000 17 H 1.113474 0.000000 18 H 1.105067 1.763006 0.000000 19 C 4.642912 5.616601 4.948218 0.000000 20 H 4.816899 5.662054 5.328905 1.097687 0.000000 21 H 5.616636 6.621526 5.797797 1.097003 1.866006 22 O 3.865962 4.818569 3.987897 1.455185 2.083167 23 O 4.306078 5.338257 4.615598 1.455208 2.083154 21 22 23 21 H 0.000000 22 O 2.077429 0.000000 23 O 2.077447 2.331932 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): 1.9291852 1.0659245 0.9816972 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 381.0991178531 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000091 0.000000 0.000151 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.157650333433E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=7.00D-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=5.66D-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=2.73D-07 Max=3.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=5.20D-08 Max=5.07D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.85D-09 Max=6.84D-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 -0.015450263 -0.002475092 -0.015428109 2 6 0.016187738 0.006196362 0.012717904 3 6 0.016156794 -0.006185140 0.012683860 4 6 -0.015421291 0.002475300 -0.015396990 5 1 0.000544726 0.000282207 0.000938080 6 1 0.000543211 -0.000282139 0.000936562 7 6 0.000707331 0.002771207 -0.000527165 8 1 -0.000908815 -0.000227558 -0.000383800 9 6 0.000707808 -0.002771514 -0.000533240 10 1 -0.000907920 0.000226450 -0.000383593 11 1 0.001066195 -0.000401242 0.000656800 12 1 0.001065452 0.000401139 0.000656969 13 6 0.000632217 -0.000098583 0.000973358 14 1 0.000468061 0.000171434 -0.000806592 15 1 -0.000739600 0.000006640 0.000155638 16 6 0.000637159 0.000098363 0.000974047 17 1 0.000469981 -0.000170951 -0.000808657 18 1 -0.000740877 -0.000007290 0.000155517 19 6 -0.001547226 -0.000003637 0.000850959 20 1 -0.000060296 0.000000420 0.000051322 21 1 -0.000136359 -0.000000248 0.000096906 22 8 -0.001634423 0.000631040 0.001206302 23 8 -0.001639604 -0.000637169 0.001213922 ------------------------------------------------------------------- Cartesian Forces: Max 0.016187738 RMS 0.005287511 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 = 0.000006429 at pt 34 Maximum DWI gradient std dev = 0.007221583 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 1.03106 # 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 -0.651023 0.678961 -1.023013 2 6 0 1.095115 1.381077 0.346081 3 6 0 1.096388 -1.381267 0.345105 4 6 0 -0.650871 -0.678183 -1.023655 5 1 0 -0.207769 1.440897 -1.629522 6 1 0 -0.207088 -1.439526 -1.630495 7 6 0 0.642622 0.722235 1.441086 8 1 0 0.125691 1.236336 2.246671 9 6 0 0.643245 -0.723612 1.440534 10 1 0 0.126713 -1.238748 2.245720 11 1 0 0.910031 -2.444482 0.203355 12 1 0 0.907975 2.444282 0.205214 13 6 0 2.119084 -0.770583 -0.576328 14 1 0 3.110941 -1.129065 -0.218201 15 1 0 2.026155 -1.156596 -1.607654 16 6 0 2.118539 0.771961 -0.575600 17 1 0 3.110002 1.130801 -0.216728 18 1 0 2.025752 1.158880 -1.606593 19 6 0 -2.371902 -0.000443 0.327163 20 1 0 -2.202014 -0.000900 1.411552 21 1 0 -3.417615 -0.000476 -0.004396 22 8 0 -1.714881 1.166271 -0.243662 23 8 0 -1.714489 -1.166470 -0.244661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.327313 0.000000 3 C 3.028157 2.762345 0.000000 4 C 1.357144 3.027408 2.328250 0.000000 5 H 1.069988 2.367296 3.683013 2.248091 0.000000 6 H 2.248132 3.682172 2.367581 1.069972 2.880423 7 C 2.783374 1.355677 2.414912 3.115965 3.266232 8 H 3.406580 2.138451 3.377877 3.868263 3.895884 9 C 3.116312 2.414897 1.355660 2.783707 3.851566 10 H 3.868733 3.377857 2.138439 3.407005 4.723333 11 H 3.700914 3.832692 1.088691 2.657401 4.439040 12 H 2.656196 1.088700 3.832739 3.699987 2.370216 13 C 3.158196 2.555189 1.505948 2.807364 3.378477 14 H 4.250771 3.268453 2.106975 3.873407 4.428359 15 H 3.298235 3.335221 2.174445 2.781439 3.426056 16 C 2.807009 1.505959 2.555168 3.158053 2.640063 17 H 3.872927 2.106932 3.268147 4.250614 3.619357 18 H 2.781369 2.174487 3.335445 3.298322 2.251371 19 C 2.290413 3.732180 3.733100 2.290412 3.254159 20 H 2.965618 3.730436 3.731244 2.965635 3.912023 21 H 3.025433 4.732469 4.733388 3.025400 3.875784 22 O 1.405935 2.879239 3.839249 2.267711 2.065772 23 O 2.267688 3.838339 2.880103 1.405895 3.314575 6 7 8 9 10 6 H 0.000000 7 C 3.850951 0.000000 8 H 4.722647 1.086501 0.000000 9 C 3.266010 1.445847 2.181539 0.000000 10 H 3.895739 2.181525 2.475085 1.086506 0.000000 11 H 2.370843 3.410510 4.282377 2.136161 2.497727 12 H 4.438148 2.136173 2.497728 3.410520 4.282376 13 C 2.640044 2.911770 3.996331 2.499608 3.486069 14 H 3.619431 3.503305 4.536787 3.000887 3.871506 15 H 2.251210 3.839138 4.918709 3.375109 4.296873 16 C 3.378168 2.499565 3.486014 2.911705 3.996269 17 H 4.428138 3.000540 3.871122 3.502893 4.536345 18 H 3.426056 3.375212 4.296961 3.839282 4.918870 19 C 3.254198 3.294001 3.384096 3.294492 3.384869 20 H 3.911959 2.935259 2.765210 2.935753 2.766057 21 H 3.875893 4.370040 4.376303 4.370507 4.377054 22 O 3.314652 2.931444 3.097479 3.459614 3.920792 23 O 2.065757 3.459034 3.920009 2.931708 3.097942 11 12 13 14 15 11 H 0.000000 12 H 4.888764 0.000000 13 C 2.207182 3.523201 0.000000 14 H 2.598468 4.219141 1.113797 0.000000 15 H 2.486792 4.183675 1.105113 1.762979 0.000000 16 C 3.523176 2.207213 1.542545 2.174051 2.189292 17 H 4.218885 2.598497 2.174050 2.259867 2.888180 18 H 4.183893 2.486831 2.189289 2.887899 2.315476 19 C 4.093866 4.092572 4.645252 5.624303 4.941974 20 H 4.137107 4.135964 4.818295 5.670656 5.322466 21 H 4.974419 4.973078 5.619182 6.628836 5.791518 22 O 4.486371 2.951979 4.308290 5.343948 4.609939 23 O 2.953327 4.485224 3.868205 4.825647 3.981239 16 17 18 19 20 16 C 0.000000 17 H 1.113802 0.000000 18 H 1.105108 1.762984 0.000000 19 C 4.644960 5.623771 4.941943 0.000000 20 H 4.818014 5.670058 5.322433 1.097616 0.000000 21 H 5.618891 6.628322 5.791492 1.097017 1.866171 22 O 3.867916 4.825089 3.981202 1.455589 2.083103 23 O 4.308032 5.343589 4.609937 1.455607 2.083092 21 22 23 21 H 0.000000 22 O 2.077943 0.000000 23 O 2.077957 2.332741 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): 1.9214584 1.0609892 0.9778445 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 380.7225204608 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000095 0.000000 0.000121 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.191310668794E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=6.61D-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= 24 RMS=3.46D-08 Max=2.88D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.27D-09 Max=5.49D-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 -0.015354019 -0.001757944 -0.015406023 2 6 0.016135601 0.005987114 0.012369874 3 6 0.016106649 -0.005976278 0.012338069 4 6 -0.015328175 0.001759016 -0.015377160 5 1 0.000284295 0.000232000 0.000648949 6 1 0.000283038 -0.000232015 0.000647664 7 6 0.000615983 0.002158877 -0.000194808 8 1 -0.000836621 -0.000205734 -0.000357146 9 6 0.000615555 -0.002159906 -0.000200793 10 1 -0.000835824 0.000204651 -0.000356974 11 1 0.001303997 -0.000457345 0.000833353 12 1 0.001303650 0.000457449 0.000833877 13 6 0.001106840 -0.000137031 0.001194792 14 1 0.000524430 0.000164538 -0.000913534 15 1 -0.000813561 0.000028123 0.000178641 16 6 0.001112718 0.000137153 0.001195721 17 1 0.000526421 -0.000163982 -0.000915615 18 1 -0.000814784 -0.000028816 0.000178512 19 6 -0.001652177 -0.000003414 0.000900306 20 1 -0.000065831 0.000000397 0.000054959 21 1 -0.000152331 -0.000000300 0.000114646 22 8 -0.002030966 0.000567970 0.001112421 23 8 -0.002034890 -0.000574525 0.001120269 ------------------------------------------------------------------- Cartesian Forces: Max 0.016135601 RMS 0.005232994 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 = 0.000003884 at pt 34 Maximum DWI gradient std dev = 0.005230991 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 = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 1.28885 # 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 -0.664525 0.677441 -1.036483 2 6 0 1.109254 1.386185 0.356899 3 6 0 1.110502 -1.386365 0.355896 4 6 0 -0.664352 -0.676662 -1.037101 5 1 0 -0.205616 1.443796 -1.624602 6 1 0 -0.204949 -1.442423 -1.625586 7 6 0 0.643162 0.723999 1.440958 8 1 0 0.117227 1.234398 2.243254 9 6 0 0.643785 -0.725376 1.440401 10 1 0 0.118257 -1.236820 2.242304 11 1 0 0.924784 -2.449409 0.212902 12 1 0 0.922726 2.449211 0.214768 13 6 0 2.120245 -0.770701 -0.575197 14 1 0 3.116878 -1.127526 -0.228139 15 1 0 2.017321 -1.156219 -1.605865 16 6 0 2.119705 0.772080 -0.574468 17 1 0 3.115961 1.129268 -0.226687 18 1 0 2.016905 1.158497 -1.604807 19 6 0 -2.373393 -0.000446 0.327970 20 1 0 -2.202697 -0.000896 1.412156 21 1 0 -3.419300 -0.000479 -0.003090 22 8 0 -1.716351 1.166626 -0.242970 23 8 0 -1.715961 -1.166830 -0.243963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.364344 0.000000 3 C 3.057571 2.772550 0.000000 4 C 1.354103 3.056836 2.365211 0.000000 5 H 1.069477 2.378770 3.696532 2.247652 0.000000 6 H 2.247682 3.695727 2.379039 1.069465 2.886219 7 C 2.801772 1.353113 2.418553 3.132446 3.261317 8 H 3.417311 2.136701 3.378922 3.876047 3.886950 9 C 3.132814 2.418538 1.353101 2.802072 3.849809 10 H 3.876544 3.378902 2.136691 3.417711 4.716308 11 H 3.723447 3.842726 1.088578 2.688957 4.450986 12 H 2.687781 1.088585 3.842762 3.722509 2.380609 13 C 3.172514 2.557941 1.505176 2.824212 3.378592 14 H 4.267357 3.269796 2.105621 3.892993 4.427276 15 H 3.298304 3.337791 2.173429 2.782955 3.420801 16 C 2.823890 1.505184 2.557919 3.172358 2.638390 17 H 3.892556 2.105577 3.269507 4.267191 3.617453 18 H 2.782890 2.173468 3.338000 3.298369 2.240846 19 C 2.289431 3.748654 3.749544 2.289434 3.255400 20 H 2.970176 3.742537 3.743327 2.970189 3.911185 21 H 3.019314 4.749761 4.750648 3.019295 3.878530 22 O 1.405454 2.896910 3.855840 2.266066 2.065925 23 O 2.266040 3.854965 2.897744 1.405422 3.317027 6 7 8 9 10 6 H 0.000000 7 C 3.849203 0.000000 8 H 4.715622 1.086644 0.000000 9 C 3.261101 1.449375 2.182327 0.000000 10 H 3.886812 2.182314 2.471218 1.086648 0.000000 11 H 2.381251 3.414374 4.283096 2.134948 2.497866 12 H 4.450097 2.134959 2.497870 3.414379 4.283094 13 C 2.638381 2.912178 3.997020 2.498924 3.487626 14 H 3.617534 3.511879 4.548007 3.010306 3.886742 15 H 2.240711 3.834926 4.913362 3.369267 4.292010 16 C 3.378296 2.498885 3.487580 2.912114 3.996959 17 H 4.427071 3.009986 3.886395 3.511488 4.547584 18 H 3.420797 3.369368 4.292099 3.835066 4.913520 19 C 3.255431 3.295932 3.375847 3.296420 3.376628 20 H 3.911122 2.936872 2.756578 2.937368 2.757442 21 H 3.878627 4.371926 4.367838 4.372390 4.368597 22 O 3.317092 2.932377 3.089970 3.461741 3.913941 23 O 2.065911 3.461163 3.913147 2.932637 3.090434 11 12 13 14 15 11 H 0.000000 12 H 4.898621 0.000000 13 C 2.206419 3.525043 0.000000 14 H 2.597531 4.219421 1.114025 0.000000 15 H 2.484732 4.184730 1.105213 1.762946 0.000000 16 C 3.525022 2.206450 1.542781 2.173201 2.189201 17 H 4.219174 2.597578 2.173199 2.256795 2.886624 18 H 4.184947 2.484759 2.189197 2.886357 2.314716 19 C 4.109578 4.108288 4.647772 5.632286 4.934967 20 H 4.149044 4.147895 4.819751 5.679590 5.315240 21 H 4.991490 4.990153 5.622019 6.636453 5.784589 22 O 4.501014 2.969726 4.310809 5.350089 4.603629 23 O 2.971072 4.499872 3.870802 4.833024 3.973950 16 17 18 19 20 16 C 0.000000 17 H 1.114030 0.000000 18 H 1.105208 1.762950 0.000000 19 C 4.647485 5.631777 4.934926 0.000000 20 H 4.819474 5.679014 5.315196 1.097541 0.000000 21 H 5.621734 6.635960 5.784552 1.097051 1.866291 22 O 3.870514 4.832484 3.973898 1.455931 2.083047 23 O 4.310561 5.349751 4.603621 1.455945 2.083037 21 22 23 21 H 0.000000 22 O 2.078392 0.000000 23 O 2.078403 2.333456 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): 1.9135605 1.0557421 0.9738131 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 380.3171070804 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000100 0.000000 0.000092 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.224170243154E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=6.26D-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=7.13D-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=2.15D-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 -0.014787496 -0.001205377 -0.014803217 2 6 0.015535286 0.005473650 0.011710018 3 6 0.015509124 -0.005463824 0.011681418 4 6 -0.014765603 0.001207104 -0.014777715 5 1 0.000036667 0.000177866 0.000360643 6 1 0.000035676 -0.000177920 0.000359631 7 6 0.000546880 0.001628722 0.000031405 8 1 -0.000732736 -0.000177327 -0.000319065 9 6 0.000545581 -0.001630215 0.000025829 10 1 -0.000732086 0.000176333 -0.000318929 11 1 0.001478315 -0.000480973 0.000966335 12 1 0.001478344 0.000481259 0.000967154 13 6 0.001520308 -0.000153516 0.001348773 14 1 0.000546421 0.000141731 -0.000971860 15 1 -0.000849509 0.000048318 0.000198327 16 6 0.001526744 0.000154009 0.001349877 17 1 0.000548365 -0.000141125 -0.000973851 18 1 -0.000850629 -0.000049012 0.000198208 19 6 -0.001695559 -0.000003065 0.000916752 20 1 -0.000063777 0.000000365 0.000055799 21 1 -0.000163013 -0.000000335 0.000131906 22 8 -0.002332372 0.000464676 0.000927288 23 8 -0.002334931 -0.000471345 0.000935272 ------------------------------------------------------------------- Cartesian Forces: Max 0.015535286 RMS 0.005015758 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 = 0.000002343 at pt 34 Maximum DWI gradient std dev = 0.003922052 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 = 0.25780 NET REACTION COORDINATE UP TO THIS POINT = 1.54665 # 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 -0.678017 0.676344 -1.049892 2 6 0 1.123379 1.390993 0.367526 3 6 0 1.124604 -1.391164 0.366498 4 6 0 -0.677824 -0.675563 -1.050488 5 1 0 -0.206032 1.446044 -1.622310 6 1 0 -0.205375 -1.444668 -1.623304 7 6 0 0.643667 0.725375 1.441019 8 1 0 0.109594 1.232675 2.240100 9 6 0 0.644288 -0.726755 1.440457 10 1 0 0.110630 -1.235108 2.239151 11 1 0 0.941849 -2.454713 0.224139 12 1 0 0.939793 2.454517 0.226015 13 6 0 2.121808 -0.770829 -0.573893 14 1 0 3.123241 -1.126226 -0.238966 15 1 0 2.007822 -1.155636 -1.603822 16 6 0 2.121274 0.772209 -0.573163 17 1 0 3.122346 1.127976 -0.237535 18 1 0 2.007394 1.157906 -1.602766 19 6 0 -2.374978 -0.000449 0.328824 20 1 0 -2.203352 -0.000892 1.412783 21 1 0 -3.421160 -0.000483 -0.001529 22 8 0 -1.718074 1.166919 -0.242396 23 8 0 -1.717685 -1.167128 -0.243384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.401004 0.000000 3 C 3.087101 2.782158 0.000000 4 C 1.351908 3.086381 2.401807 0.000000 5 H 1.069050 2.393702 3.711563 2.247395 0.000000 6 H 2.247417 3.710790 2.393954 1.069041 2.890712 7 C 2.820264 1.351132 2.421908 3.149059 3.259653 8 H 3.428394 2.135265 3.380113 3.884503 3.881154 9 C 3.149447 2.421892 1.351123 2.820533 3.850278 10 H 3.885025 3.380095 2.135258 3.428771 4.711659 11 H 3.748418 3.852656 1.088485 2.722753 4.465748 12 H 2.721607 1.088491 3.852682 3.747473 2.397132 13 C 3.187461 2.560587 1.504515 2.841507 3.381205 14 H 4.284439 3.271647 2.105072 3.912769 4.428800 15 H 3.297987 3.339726 2.172028 2.783764 3.416171 16 C 2.841213 1.504521 2.560566 3.187293 2.640288 17 H 3.912372 2.105029 3.271375 4.284267 3.618960 18 H 2.783703 2.172064 3.339922 3.298033 2.232188 19 C 2.288796 3.765117 3.765977 2.288801 3.256315 20 H 2.974907 3.754603 3.755378 2.974915 3.910844 21 H 3.013635 4.767100 4.767957 3.013626 3.880260 22 O 1.405145 2.914801 3.872385 2.264923 2.065997 23 O 2.264897 3.871542 2.915606 1.405120 3.318915 6 7 8 9 10 6 H 0.000000 7 C 3.849680 0.000000 8 H 4.710972 1.086792 0.000000 9 C 3.259441 1.452130 2.182817 0.000000 10 H 3.881022 2.182805 2.467783 1.086796 0.000000 11 H 2.397781 3.417992 4.284107 2.133966 2.497726 12 H 4.464867 2.133976 2.497732 3.417994 4.284105 13 C 2.640285 2.912628 3.997698 2.498522 3.489069 14 H 3.619045 3.521230 4.559852 3.020803 3.902402 15 H 2.232075 3.830167 4.907446 3.363153 4.286501 16 C 3.380923 2.498488 3.489031 2.912567 3.997639 17 H 4.428610 3.020510 3.902090 3.520860 4.559448 18 H 3.416162 3.363252 4.286590 3.830302 4.907602 19 C 3.256340 3.297881 3.368481 3.298365 3.369270 20 H 3.910783 2.938329 2.748792 2.938825 2.749670 21 H 3.880347 4.373858 4.360253 4.374319 4.361019 22 O 3.318969 2.933713 3.083420 3.463921 3.907937 23 O 2.065984 3.463346 3.907133 2.933967 3.083883 11 12 13 14 15 11 H 0.000000 12 H 4.909230 0.000000 13 C 2.205588 3.527020 0.000000 14 H 2.595730 4.219641 1.114159 0.000000 15 H 2.483010 4.185952 1.105361 1.762912 0.000000 16 C 3.527003 2.205617 1.543038 2.172482 2.188998 17 H 4.219403 2.595790 2.172481 2.254202 2.885097 18 H 4.186165 2.483025 2.188993 2.884844 2.313542 19 C 4.127434 4.126152 4.650749 5.640937 4.927323 20 H 4.162499 4.161348 4.821483 5.689222 5.307290 21 H 5.010990 5.009662 5.625436 6.644762 5.777159 22 O 4.517639 2.990247 4.313868 5.356945 4.596743 23 O 2.991584 4.516507 3.874016 4.841101 3.966148 16 17 18 19 20 16 C 0.000000 17 H 1.114164 0.000000 18 H 1.105357 1.762915 0.000000 19 C 4.650469 5.640450 4.927272 0.000000 20 H 4.821209 5.688669 5.307234 1.097463 0.000000 21 H 5.625158 6.644290 5.777113 1.097101 1.866370 22 O 3.873732 4.840579 3.966081 1.456215 2.083002 23 O 4.313628 5.356625 4.596729 1.456226 2.082994 21 22 23 21 H 0.000000 22 O 2.078785 0.000000 23 O 2.078793 2.334047 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): 1.9056604 1.0502310 0.9696420 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 379.8904763965 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000106 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.255502337679E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-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=1.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.83D-09 Max=3.85D-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 -0.013973425 -0.000814077 -0.013864741 2 6 0.014642825 0.004808032 0.010901784 3 6 0.014619728 -0.004799522 0.010876761 4 6 -0.013955634 0.000816203 -0.013843139 5 1 -0.000171288 0.000129903 0.000108082 6 1 -0.000172039 -0.000129959 0.000107333 7 6 0.000504357 0.001209280 0.000173039 8 1 -0.000618204 -0.000146939 -0.000276068 9 6 0.000502292 -0.001211027 0.000168030 10 1 -0.000617732 0.000146070 -0.000275969 11 1 0.001587740 -0.000476202 0.001052574 12 1 0.001588086 0.000476630 0.001053608 13 6 0.001847930 -0.000150440 0.001437172 14 1 0.000541274 0.000110799 -0.000987978 15 1 -0.000852903 0.000064818 0.000214516 16 6 0.001854556 0.000151271 0.001438368 17 1 0.000543083 -0.000110165 -0.000989797 18 1 -0.000853881 -0.000065480 0.000214419 19 6 -0.001693455 -0.000002671 0.000911536 20 1 -0.000054454 0.000000331 0.000054485 21 1 -0.000169466 -0.000000356 0.000148746 22 8 -0.002549080 0.000345740 0.000684595 23 8 -0.002550311 -0.000352239 0.000692645 ------------------------------------------------------------------- Cartesian Forces: Max 0.014642825 RMS 0.004712080 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 = 0.000001395 at pt 34 Maximum DWI gradient std dev = 0.003066181 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.80447 # 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 -0.691495 0.675546 -1.063154 2 6 0 1.137461 1.395427 0.377985 3 6 0 1.138664 -1.395590 0.376933 4 6 0 -0.691287 -0.674763 -1.063730 5 1 0 -0.208766 1.447739 -1.622443 6 1 0 -0.208118 -1.446363 -1.623443 7 6 0 0.644167 0.726454 1.441215 8 1 0 0.102834 1.231179 2.237232 9 6 0 0.644786 -0.727835 1.440649 10 1 0 0.103875 -1.233622 2.236283 11 1 0 0.960964 -2.460226 0.236861 12 1 0 0.958914 2.460035 0.238751 13 6 0 2.123753 -0.770954 -0.572442 14 1 0 3.129882 -1.125229 -0.250476 15 1 0 1.997811 -1.154864 -1.601513 16 6 0 2.123226 0.772334 -0.571711 17 1 0 3.129008 1.126987 -0.249064 18 1 0 1.997373 1.157128 -1.600458 19 6 0 -2.376648 -0.000451 0.329722 20 1 0 -2.203901 -0.000888 1.413424 21 1 0 -3.423197 -0.000487 0.000332 22 8 0 -1.720047 1.167143 -0.241978 23 8 0 -1.719658 -1.167356 -0.242959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.437250 0.000000 3 C 3.116559 2.791018 0.000000 4 C 1.350309 3.115854 2.437996 0.000000 5 H 1.068697 2.411799 3.727948 2.247221 0.000000 6 H 2.247238 3.727206 2.412034 1.068690 2.894103 7 C 2.838741 1.349564 2.424932 3.165690 3.260943 8 H 3.439801 2.134064 3.381357 3.893532 3.878283 9 C 3.166094 2.424917 1.349557 2.838982 3.852817 10 H 3.894075 3.381341 2.134058 3.440159 4.709268 11 H 3.775411 3.862269 1.088414 2.758504 4.483020 12 H 2.757391 1.088419 3.862286 3.774464 2.419144 13 C 3.202934 2.563062 1.503956 2.859208 3.386111 14 H 4.301879 3.273898 2.105157 3.932637 4.432723 15 H 3.297363 3.341047 2.170330 2.784054 3.412179 16 C 2.858940 1.503961 2.563042 3.202758 2.645448 17 H 3.932275 2.105116 3.273643 4.301702 3.623505 18 H 2.783995 2.170363 3.341232 3.297392 2.225306 19 C 2.288409 3.781503 3.782336 2.288416 3.256980 20 H 2.979660 3.766501 3.767261 2.979664 3.910956 21 H 3.008358 4.784433 4.785261 3.008356 3.881150 22 O 1.404961 2.932885 3.888815 2.264120 2.066007 23 O 2.264095 3.888001 2.933661 1.404941 3.320315 6 7 8 9 10 6 H 0.000000 7 C 3.852227 0.000000 8 H 4.708581 1.086937 0.000000 9 C 3.260734 1.454289 2.183115 0.000000 10 H 3.878155 2.183104 2.464801 1.086940 0.000000 11 H 2.419794 3.421367 4.285364 2.133132 2.497368 12 H 4.482151 2.133141 2.497376 3.421366 4.285362 13 C 2.645450 2.913111 3.998364 2.498347 3.490402 14 H 3.623591 3.531193 4.572129 3.032083 3.918218 15 H 2.225213 3.824905 4.901031 3.356751 4.280406 16 C 3.385841 2.498317 3.490370 2.913053 3.998308 17 H 4.432546 3.031816 3.917940 3.530843 4.571745 18 H 3.412167 3.356847 4.280494 3.825037 4.901184 19 C 3.256999 3.299869 3.362044 3.300349 3.362838 20 H 3.910897 2.939608 2.741839 2.940104 2.742729 21 H 3.881229 4.375848 4.353576 4.376303 4.354347 22 O 3.320360 2.935448 3.077901 3.466209 3.902838 23 O 2.065995 3.465636 3.902025 2.935696 3.078362 11 12 13 14 15 11 H 0.000000 12 H 4.920261 0.000000 13 C 2.204697 3.529047 0.000000 14 H 2.593052 4.219782 1.114212 0.000000 15 H 2.481660 4.187287 1.105548 1.762885 0.000000 16 C 3.529034 2.204723 1.543288 2.171933 2.188679 17 H 4.219553 2.593124 2.171932 2.252216 2.883673 18 H 4.187497 2.481664 2.188673 2.883432 2.311992 19 C 4.147140 4.145870 4.654158 5.650100 4.919170 20 H 4.177202 4.176051 4.823407 5.699294 5.298669 21 H 5.032607 5.031293 5.629418 6.653630 5.769387 22 O 4.535958 3.013221 4.317433 5.364406 4.589392 23 O 3.014544 4.534838 3.877823 4.849729 3.957954 16 17 18 19 20 16 C 0.000000 17 H 1.114216 0.000000 18 H 1.105544 1.762888 0.000000 19 C 4.653885 5.649634 4.919111 0.000000 20 H 4.823138 5.698763 5.298603 1.097384 0.000000 21 H 5.629147 6.653179 5.769331 1.097161 1.866417 22 O 3.877543 4.849227 3.957876 1.456449 2.082971 23 O 4.317202 5.364104 4.589374 1.456457 2.082965 21 22 23 21 H 0.000000 22 O 2.079134 0.000000 23 O 2.079139 2.334499 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): 1.8978789 1.0444944 0.9653588 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 379.4486919411 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000114 0.000000 0.000049 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284927722182E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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=5.71D-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=3.62D-06 Max=5.80D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=9.20D-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=2.24D-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 -0.013040922 -0.000547467 -0.012755370 2 6 0.013615291 0.004095735 0.010035575 3 6 0.013595216 -0.004088605 0.010014120 4 6 -0.013026972 0.000549747 -0.012737776 5 1 -0.000331428 0.000091681 -0.000093997 6 1 -0.000331984 -0.000091717 -0.000094527 7 6 0.000487135 0.000891274 0.000258499 8 1 -0.000505981 -0.000117507 -0.000232588 9 6 0.000484445 -0.000893122 0.000254103 10 1 -0.000505699 0.000116781 -0.000232533 11 1 0.001637403 -0.000449004 0.001095114 12 1 0.001637993 0.000449526 0.001096279 13 6 0.002085981 -0.000133626 0.001468561 14 1 0.000517290 0.000078657 -0.000970438 15 1 -0.000829748 0.000076383 0.000227017 16 6 0.002092486 0.000134722 0.001469769 17 1 0.000518914 -0.000078016 -0.000972033 18 1 -0.000830558 -0.000076994 0.000226947 19 6 -0.001657601 -0.000002289 0.000892407 20 1 -0.000038989 0.000000298 0.000051556 21 1 -0.000172554 -0.000000362 0.000165144 22 8 -0.002699844 0.000230609 0.000413065 23 8 -0.002699874 -0.000236703 0.000421107 ------------------------------------------------------------------- Cartesian Forces: Max 0.013615291 RMS 0.004368749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000800 at pt 34 Maximum DWI gradient std dev = 0.002548549 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06229 # 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 -0.704964 0.674959 -1.076206 2 6 0 1.151490 1.399444 0.388292 3 6 0 1.152674 -1.399601 0.387220 4 6 0 -0.704743 -0.674174 -1.076765 5 1 0 -0.213542 1.448990 -1.624727 6 1 0 -0.212900 -1.447613 -1.625733 7 6 0 0.644693 0.727302 1.441514 8 1 0 0.096950 1.229914 2.234663 9 6 0 0.645308 -0.728685 1.440943 10 1 0 0.097994 -1.232364 2.233714 11 1 0 0.981834 -2.465787 0.250843 12 1 0 0.979793 2.465603 0.252748 13 6 0 2.126056 -0.771063 -0.570868 14 1 0 3.136684 -1.124555 -0.262469 15 1 0 1.987453 -1.153936 -1.598929 16 6 0 2.125535 0.772444 -0.570135 17 1 0 3.135831 1.126321 -0.261076 18 1 0 1.987006 1.156193 -1.597877 19 6 0 -2.378395 -0.000453 0.330665 20 1 0 -2.204265 -0.000885 1.414067 21 1 0 -3.425412 -0.000492 0.002541 22 8 0 -1.722272 1.167297 -0.241750 23 8 0 -1.721883 -1.167515 -0.242725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473066 0.000000 3 C 3.145828 2.799045 0.000000 4 C 1.349133 3.145136 2.473761 0.000000 5 H 1.068408 2.432697 3.745523 2.247079 0.000000 6 H 2.247092 3.744809 2.432915 1.068403 2.896604 7 C 2.857136 1.348293 2.427611 3.182269 3.264848 8 H 3.451506 2.133045 3.382594 3.903052 3.878052 9 C 3.182686 2.427596 1.348288 2.857352 3.857230 10 H 3.903613 3.382581 2.133040 3.451845 4.708958 11 H 3.804029 3.871394 1.088365 2.795884 4.502463 12 H 2.794804 1.088369 3.871404 3.803085 2.445907 13 C 3.218854 2.565320 1.503484 2.877281 3.393077 14 H 4.319569 3.276439 2.105716 3.952529 4.438794 15 H 3.296545 3.341801 2.168409 2.784017 3.408852 16 C 2.877037 1.503488 2.565301 3.218673 2.653518 17 H 3.952199 2.105679 3.276199 4.319391 3.630697 18 H 2.783959 2.168438 3.341975 3.296561 2.220104 19 C 2.288195 3.797779 3.798587 2.288202 3.257458 20 H 2.984313 3.778125 3.778870 2.984313 3.911443 21 H 3.003459 4.801735 4.802536 3.003463 3.881380 22 O 1.404859 2.951161 3.905109 2.263543 2.065973 23 O 2.263520 3.904322 2.951910 1.404842 3.321313 6 7 8 9 10 6 H 0.000000 7 C 3.856647 0.000000 8 H 4.708271 1.087073 0.000000 9 C 3.264641 1.455986 2.183299 0.000000 10 H 3.877927 2.183289 2.462278 1.087075 0.000000 11 H 2.446550 3.424497 4.286813 2.132396 2.496855 12 H 4.501607 2.132404 2.496863 3.424494 4.286812 13 C 2.653522 2.913625 3.999023 2.498358 3.491635 14 H 3.630781 3.541602 4.584667 3.043892 3.933979 15 H 2.220027 3.819209 4.894198 3.350077 4.273800 16 C 3.392819 2.498332 3.491609 2.913571 3.998969 17 H 4.438629 3.043648 3.933731 3.541273 4.584302 18 H 3.408837 3.350171 4.273887 3.819337 4.894350 19 C 3.257474 3.301920 3.356537 3.302396 3.357336 20 H 3.911386 2.940675 2.735659 2.941170 2.736560 21 H 3.881452 4.377908 4.347792 4.378359 4.348567 22 O 3.321351 2.937600 3.073452 3.468665 3.898675 23 O 2.065961 3.468093 3.897854 2.937840 3.073907 11 12 13 14 15 11 H 0.000000 12 H 4.931391 0.000000 13 C 2.203756 3.531044 0.000000 14 H 2.589550 4.219817 1.114197 0.000000 15 H 2.480702 4.188693 1.105763 1.762873 0.000000 16 C 3.531034 2.203780 1.543508 2.171563 2.188247 17 H 4.219598 2.589631 2.171563 2.250876 2.882394 18 H 4.188899 2.480695 2.188241 2.882166 2.310129 19 C 4.168379 4.167124 4.657970 5.659638 4.910650 20 H 4.192859 4.191711 4.825435 5.709566 5.289440 21 H 5.056002 5.054706 5.633949 6.662946 5.761445 22 O 4.555671 3.038301 4.321480 5.372380 4.581716 23 O 3.039607 4.554567 3.882201 4.858797 3.949513 16 17 18 19 20 16 C 0.000000 17 H 1.114201 0.000000 18 H 1.105760 1.762875 0.000000 19 C 4.657704 5.659193 4.910583 0.000000 20 H 4.825170 5.709056 5.289365 1.097306 0.000000 21 H 5.633685 6.662515 5.761382 1.097228 1.866442 22 O 3.881928 4.858314 3.949423 1.456640 2.082954 23 O 4.321258 5.372095 4.581693 1.456646 2.082949 21 22 23 21 H 0.000000 22 O 2.079446 0.000000 23 O 2.079449 2.334812 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): 1.8902962 1.0385612 0.9609808 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 378.9962825554 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312271412573E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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=7.66D-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 -0.012064764 -0.000368686 -0.011583263 2 6 0.012545220 0.003403465 0.009163569 3 6 0.012527958 -0.003397629 0.009145447 4 6 -0.012054132 0.000370919 -0.011569400 5 1 -0.000445593 0.000063270 -0.000243629 6 1 -0.000446011 -0.000063278 -0.000244008 7 6 0.000493301 0.000655270 0.000310117 8 1 -0.000403319 -0.000090863 -0.000191592 9 6 0.000490142 -0.000657105 0.000306316 10 1 -0.000403219 0.000090278 -0.000191586 11 1 0.001635812 -0.000405952 0.001100258 12 1 0.001636576 0.000406516 0.001101483 13 6 0.002242077 -0.000109622 0.001454977 14 1 0.000481893 0.000050040 -0.000927966 15 1 -0.000786199 0.000082706 0.000235721 16 6 0.002248241 0.000110896 0.001456142 17 1 0.000483312 -0.000049411 -0.000929311 18 1 -0.000786835 -0.000083256 0.000235674 19 6 -0.001596867 -0.000001946 0.000864671 20 1 -0.000018935 0.000000272 0.000047468 21 1 -0.000172970 -0.000000363 0.000181031 22 8 -0.002803340 0.000131768 0.000134980 23 8 -0.002802349 -0.000137289 0.000142901 ------------------------------------------------------------------- Cartesian Forces: Max 0.012545220 RMS 0.004014213 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 = 0.000000419 at pt 34 Maximum DWI gradient std dev = 0.002304050 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.32013 # 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 -0.718429 0.674522 -1.089006 2 6 0 1.165470 1.403028 0.398461 3 6 0 1.166635 -1.403178 0.397369 4 6 0 -0.718197 -0.673734 -1.089551 5 1 0 -0.220090 1.449895 -1.628866 6 1 0 -0.219454 -1.448517 -1.629876 7 6 0 0.645278 0.727971 1.441899 8 1 0 0.091916 1.228871 2.232393 9 6 0 0.645889 -0.729356 1.441323 10 1 0 0.092960 -1.231329 2.231444 11 1 0 1.004151 -2.471251 0.265856 12 1 0 1.002120 2.471074 0.267778 13 6 0 2.128694 -0.771151 -0.569193 14 1 0 3.143563 -1.124186 -0.274764 15 1 0 1.976911 -1.152890 -1.596068 16 6 0 2.128180 0.772534 -0.568459 17 1 0 3.142729 1.125962 -0.273387 18 1 0 1.976457 1.155140 -1.595017 19 6 0 -2.380210 -0.000456 0.331654 20 1 0 -2.204360 -0.000881 1.414703 21 1 0 -3.427807 -0.000497 0.005155 22 8 0 -1.724761 1.167387 -0.241742 23 8 0 -1.724371 -1.167609 -0.242710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.508457 0.000000 3 C 3.174842 2.806207 0.000000 4 C 1.348256 3.174165 2.509107 0.000000 5 H 1.068173 2.456018 3.764128 2.246947 0.000000 6 H 2.246956 3.763439 2.456221 1.068169 2.898412 7 C 2.875419 1.347243 2.429949 3.198762 3.271029 8 H 3.463474 2.132172 3.383787 3.912991 3.880144 9 C 3.199188 2.429936 1.347239 2.875613 3.863304 10 H 3.913567 3.383776 2.132168 3.463798 4.710515 11 H 3.833905 3.879903 1.088337 2.834552 4.523729 12 H 2.833506 1.088340 3.879908 3.832969 2.476664 13 C 3.235164 2.567335 1.503083 2.895695 3.401872 14 H 4.337433 3.279160 2.106618 3.972402 4.446756 15 H 3.295665 3.342050 2.166329 2.783839 3.406227 16 C 2.895472 1.503086 2.567317 3.234979 2.664141 17 H 3.972100 2.106584 3.278934 4.337255 3.640166 18 H 2.783784 2.166356 3.342216 3.295669 2.216493 19 C 2.288096 3.813932 3.814716 2.288102 3.257802 20 H 2.988765 3.789388 3.790121 2.988761 3.912210 21 H 2.998928 4.819001 4.819777 2.998935 3.881122 22 O 1.404805 2.969650 3.921281 2.263112 2.065904 23 O 2.263092 3.920518 2.970373 1.404791 3.321990 6 7 8 9 10 6 H 0.000000 7 C 3.862727 0.000000 8 H 4.709828 1.087195 0.000000 9 C 3.270822 1.457327 2.183422 0.000000 10 H 3.880021 2.183413 2.460200 1.087197 0.000000 11 H 2.477296 3.427373 4.288396 2.131730 2.496239 12 H 4.522889 2.131737 2.496248 3.427369 4.288396 13 C 2.664145 2.914168 3.999679 2.498526 3.492784 14 H 3.640247 3.552301 4.597310 3.056014 3.949523 15 H 2.216429 3.813152 4.887035 3.343164 4.266763 16 C 3.401625 2.498504 3.492763 2.914118 3.999630 17 H 4.446603 3.055792 3.949302 3.551991 4.596965 18 H 3.406210 3.343257 4.266849 3.813279 4.887187 19 C 3.257813 3.304062 3.351933 3.304533 3.352733 20 H 3.912156 2.941496 2.730163 2.941990 2.731070 21 H 3.881188 4.380060 4.342855 4.380505 4.343629 22 O 3.322021 2.940207 3.070088 3.471358 3.895459 23 O 2.065893 3.470788 3.894631 2.940437 3.070536 11 12 13 14 15 11 H 0.000000 12 H 4.942326 0.000000 13 C 2.202781 3.532946 0.000000 14 H 2.585331 4.219718 1.114128 0.000000 15 H 2.480141 4.190138 1.105999 1.762879 0.000000 16 C 3.532940 2.202803 1.543685 2.171360 2.187720 17 H 4.219507 2.585419 2.171360 2.250148 2.881281 18 H 4.190339 2.480124 2.187713 2.881064 2.308031 19 C 4.190830 4.189593 4.662157 5.669442 4.901910 20 H 4.209171 4.208029 4.827474 5.719824 5.279668 21 H 5.080832 5.079556 5.639014 6.672626 5.753513 22 O 4.576495 3.065141 4.325999 5.380797 4.573868 23 O 3.066424 4.575409 3.887143 4.868233 3.940975 16 17 18 19 20 16 C 0.000000 17 H 1.114132 0.000000 18 H 1.105996 1.762881 0.000000 19 C 4.661898 5.669016 4.901836 0.000000 20 H 4.827214 5.719334 5.279585 1.097232 0.000000 21 H 5.638759 6.672214 5.753444 1.097298 1.866454 22 O 3.886876 4.867769 3.940877 1.456795 2.082949 23 O 4.325785 5.380527 4.573841 1.456800 2.082945 21 22 23 21 H 0.000000 22 O 2.079730 0.000000 23 O 2.079731 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): 1.8829616 1.0324514 0.9565159 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 378.5364102603 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000134 0.000000 0.000029 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337480571411E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-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=5.61D-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=1.96D-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 -0.011088447 -0.000249239 -0.010416877 2 6 0.011484589 0.002769187 0.008315776 3 6 0.011469845 -0.002764475 0.008300639 4 6 -0.011080585 0.000251297 -0.010406353 5 1 -0.000520154 0.000043138 -0.000345959 6 1 -0.000520477 -0.000043118 -0.000346240 7 6 0.000521136 0.000482044 0.000342628 8 1 -0.000313500 -0.000068014 -0.000154818 9 6 0.000517658 -0.000483780 0.000339354 10 1 -0.000313562 0.000067556 -0.000154864 11 1 0.001592822 -0.000353383 0.001075501 12 1 0.001593692 0.000353938 0.001076728 13 6 0.002328834 -0.000084032 0.001409480 14 1 0.000440862 0.000027295 -0.000868349 15 1 -0.000728156 0.000084213 0.000240701 16 6 0.002334514 0.000085392 0.001410570 17 1 0.000442083 -0.000026695 -0.000869443 18 1 -0.000728628 -0.000084699 0.000240674 19 6 -0.001518329 -0.000001655 0.000832062 20 1 0.000004044 0.000000246 0.000042609 21 1 -0.000171283 -0.000000357 0.000196271 22 8 -0.002874384 0.000055034 -0.000133901 23 8 -0.002872574 -0.000059894 -0.000126190 ------------------------------------------------------------------- Cartesian Forces: Max 0.011484589 RMS 0.003665303 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 = 0.000000173 at pt 34 Maximum DWI gradient std dev = 0.002271402 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57797 # 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 -0.731897 0.674193 -1.101530 2 6 0 1.179409 1.406180 0.408501 3 6 0 1.180557 -1.406325 0.407392 4 6 0 -0.731656 -0.673402 -1.102063 5 1 0 -0.228166 1.450538 -1.634570 6 1 0 -0.227535 -1.449160 -1.635584 7 6 0 0.645960 0.728500 1.442363 8 1 0 0.087688 1.228034 2.230414 9 6 0 0.646566 -0.729888 1.441784 10 1 0 0.088731 -1.230498 2.229464 11 1 0 1.027609 -2.476493 0.281682 12 1 0 1.025591 2.476323 0.283622 13 6 0 2.131646 -0.771214 -0.567433 14 1 0 3.150463 -1.124082 -0.287199 15 1 0 1.966342 -1.151770 -1.592927 16 6 0 2.131139 0.772598 -0.566698 17 1 0 3.149648 1.125868 -0.285835 18 1 0 1.965881 1.154013 -1.591877 19 6 0 -2.382083 -0.000458 0.332691 20 1 0 -2.204103 -0.000878 1.415322 21 1 0 -3.430387 -0.000502 0.008231 22 8 0 -1.727535 1.167423 -0.241981 23 8 0 -1.727144 -1.167650 -0.242942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.543440 0.000000 3 C 3.203572 2.812506 0.000000 4 C 1.347595 3.202910 2.544049 0.000000 5 H 1.067983 2.481405 3.783619 2.246817 0.000000 6 H 2.246824 3.782954 2.481593 1.067980 2.899698 7 C 2.893584 1.346362 2.431962 3.215161 3.279169 8 H 3.475674 2.131422 3.384911 3.923288 3.884247 9 C 3.215595 2.431950 1.346358 2.893760 3.870836 10 H 3.923875 3.384901 2.131418 3.475983 4.713718 11 H 3.864706 3.887709 1.088327 2.874178 4.546490 12 H 2.873166 1.088329 3.887710 3.863782 2.510698 13 C 3.251820 2.569095 1.502738 2.914429 3.412283 14 H 4.355415 3.281963 2.107759 3.992238 4.456368 15 H 3.294860 3.341868 2.164147 2.783698 3.404351 16 C 2.914224 1.502741 2.569078 3.251634 2.676990 17 H 3.991961 2.107729 3.281750 4.355240 3.651592 18 H 2.783644 2.164171 3.342027 3.294855 2.214406 19 C 2.288069 3.829961 3.830724 2.288074 3.258046 20 H 2.992934 3.800218 3.800938 2.992927 3.913154 21 H 2.994768 4.836237 4.836989 2.994778 3.880532 22 O 1.404777 2.988387 3.937368 2.262776 2.065809 23 O 2.262758 3.936626 2.989083 1.404765 3.322419 6 7 8 9 10 6 H 0.000000 7 C 3.870266 0.000000 8 H 4.713033 1.087302 0.000000 9 C 3.278963 1.458389 2.183516 0.000000 10 H 3.884125 2.183508 2.458533 1.087304 0.000000 11 H 2.511316 3.429989 4.290051 2.131117 2.495566 12 H 4.545667 2.131123 2.495573 3.429984 4.290050 13 C 2.676993 2.914737 4.000338 2.498825 3.493863 14 H 3.651669 3.563143 4.609926 3.068268 3.964734 15 H 2.214352 3.806811 4.879625 3.336055 4.259377 16 C 3.412047 2.498806 3.493845 2.914691 4.000293 17 H 4.456226 3.068065 3.964536 3.562852 4.609599 18 H 3.404335 3.336146 4.259460 3.806938 4.879778 19 C 3.258055 3.306327 3.348181 3.306792 3.348980 20 H 3.913102 2.942037 2.725236 2.942529 2.726148 21 H 3.880592 4.382326 4.338693 4.382765 4.339465 22 O 3.322444 2.943323 3.067809 3.474365 3.893185 23 O 2.065799 3.473796 3.892353 2.943542 3.068247 11 12 13 14 15 11 H 0.000000 12 H 4.952817 0.000000 13 C 2.201788 3.534706 0.000000 14 H 2.580533 4.219459 1.114018 0.000000 15 H 2.479974 4.191599 1.106248 1.762905 0.000000 16 C 3.534702 2.201808 1.543812 2.171299 2.187120 17 H 4.219257 2.580625 2.171300 2.249950 2.880335 18 H 4.191796 2.479948 2.187113 2.880128 2.305783 19 C 4.214185 4.212968 4.666695 5.679425 4.893090 20 H 4.225846 4.224713 4.829437 5.729882 5.269414 21 H 5.106764 5.105512 5.644608 6.682612 5.745764 22 O 4.598170 3.093410 4.330994 5.389611 4.566009 23 O 3.094667 4.597103 3.892649 4.878002 3.932499 16 17 18 19 20 16 C 0.000000 17 H 1.114021 0.000000 18 H 1.106245 1.762907 0.000000 19 C 4.666443 5.679017 4.893011 0.000000 20 H 4.829181 5.729410 5.269325 1.097162 0.000000 21 H 5.644360 6.682218 5.745691 1.097367 1.866460 22 O 3.892389 4.877557 3.932394 1.456924 2.082953 23 O 4.330788 5.389356 4.565980 1.456927 2.082951 21 22 23 21 H 0.000000 22 O 2.079990 0.000000 23 O 2.079990 2.335073 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): 1.8759010 1.0261775 0.9519649 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 378.0711063756 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000146 0.000000 0.000028 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360576725728E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=5.65D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=8.75D-05 Max=1.35D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.54D-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=2.36D-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 -0.010137666 -0.000169137 -0.009297588 2 6 0.010460754 0.002211268 0.007508248 3 6 0.010448204 -0.002207502 0.007495702 4 6 -0.010132038 0.000170934 -0.009289878 5 1 -0.000562795 0.000029303 -0.000409219 6 1 -0.000563059 -0.000029257 -0.000409447 7 6 0.000568637 0.000355470 0.000365039 8 1 -0.000237184 -0.000049317 -0.000122974 9 6 0.000564990 -0.000357053 0.000362208 10 1 -0.000237381 0.000048975 -0.000123075 11 1 0.001518375 -0.000296821 0.001028277 12 1 0.001519299 0.000297346 0.001029458 13 6 0.002360133 -0.000060779 0.001344445 14 1 0.000398256 0.000010888 -0.000797990 15 1 -0.000660907 0.000081811 0.000242173 16 6 0.002365263 0.000062148 0.001345457 17 1 0.000399286 -0.000010331 -0.000798852 18 1 -0.000661227 -0.000082237 0.000242162 19 6 -0.001427914 -0.000001425 0.000797264 20 1 0.000028382 0.000000226 0.000037267 21 1 -0.000167923 -0.000000344 0.000210667 22 8 -0.002922959 0.000001074 -0.000383365 23 8 -0.002920526 -0.000005238 -0.000375980 ------------------------------------------------------------------- Cartesian Forces: Max 0.010460754 RMS 0.003331525 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 = 0.000000014 at pt 33 Maximum DWI gradient std dev = 0.002387325 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.83582 # 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 -0.745372 0.673942 -1.113763 2 6 0 1.193312 1.408917 0.418418 3 6 0 1.194444 -1.409057 0.417293 4 6 0 -0.745125 -0.673149 -1.114287 5 1 0 -0.237561 1.450988 -1.641578 6 1 0 -0.236934 -1.449608 -1.642596 7 6 0 0.646781 0.728920 1.442910 8 1 0 0.084221 1.227383 2.228712 9 6 0 0.647383 -0.730310 1.442327 10 1 0 0.085260 -1.229852 2.227759 11 1 0 1.051915 -2.481414 0.298114 12 1 0 1.049913 2.481252 0.300074 13 6 0 2.134898 -0.771252 -0.565598 14 1 0 3.157353 -1.124194 -0.299627 15 1 0 1.955890 -1.150614 -1.589507 16 6 0 2.134398 0.772638 -0.564862 17 1 0 3.156555 1.125989 -0.298276 18 1 0 1.955425 1.152852 -1.588458 19 6 0 -2.384009 -0.000459 0.333781 20 1 0 -2.203416 -0.000874 1.415915 21 1 0 -3.433157 -0.000508 0.011836 22 8 0 -1.730622 1.167417 -0.242491 23 8 0 -1.730227 -1.167647 -0.243444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.578034 0.000000 3 C 3.232012 2.817974 0.000000 4 C 1.347092 3.231365 2.578609 0.000000 5 H 1.067830 2.508536 3.803872 2.246690 0.000000 6 H 2.246695 3.803228 2.508711 1.067828 2.900596 7 C 2.911647 1.345613 2.433674 3.231479 3.288998 8 H 3.488074 2.130775 3.385949 3.933889 3.890076 9 C 3.231916 2.433663 1.345611 2.911807 3.879646 10 H 3.934482 3.385941 2.130773 3.488370 4.718356 11 H 3.896140 3.894758 1.088333 2.914455 4.570442 12 H 2.913477 1.088334 3.894757 3.895231 2.547360 13 C 3.268796 2.570604 1.502439 2.933465 3.424126 14 H 4.373485 3.284767 2.109060 4.012038 4.467419 15 H 3.294261 3.341330 2.161906 2.783755 3.403274 16 C 2.933276 1.502442 2.570590 3.268611 2.691777 17 H 4.011782 2.109033 3.284566 4.373314 3.664711 18 H 2.783702 2.161929 3.341483 3.294251 2.213796 19 C 2.288085 3.845872 3.846615 2.288089 3.258217 20 H 2.996755 3.810548 3.811257 2.996746 3.914173 21 H 2.990994 4.853453 4.854183 2.991006 3.879749 22 O 1.404759 3.007410 3.953421 2.262502 2.065693 23 O 2.262486 3.952698 3.008081 1.404749 3.322661 6 7 8 9 10 6 H 0.000000 7 C 3.879083 0.000000 8 H 4.717674 1.087394 0.000000 9 C 3.288792 1.459230 2.183601 0.000000 10 H 3.889955 2.183594 2.457235 1.087395 0.000000 11 H 2.547962 3.432337 4.291715 2.130548 2.494867 12 H 4.569639 2.130553 2.494873 3.432332 4.291715 13 C 2.691780 2.915323 4.000998 2.499228 3.494879 14 H 3.664784 3.573995 4.622397 3.080503 3.979523 15 H 2.213751 3.800259 4.872044 3.328793 4.251712 16 C 3.423901 2.499212 3.494864 2.915282 4.000958 17 H 4.467288 3.080317 3.979345 3.573722 4.622087 18 H 3.403258 3.328882 4.251794 3.800386 4.872198 19 C 3.258225 3.308753 3.345224 3.309213 3.346019 20 H 3.914125 2.942270 2.720761 2.942759 2.721675 21 H 3.879804 4.384739 4.335228 4.385171 4.335996 22 O 3.322682 2.947015 3.066610 3.477770 3.891845 23 O 2.065684 3.477201 3.891009 2.947222 3.067036 11 12 13 14 15 11 H 0.000000 12 H 4.962667 0.000000 13 C 2.200797 3.536292 0.000000 14 H 2.575308 4.219027 1.113877 0.000000 15 H 2.480184 4.193061 1.106503 1.762952 0.000000 16 C 3.536290 2.200815 1.543889 2.171349 2.186472 17 H 4.218832 2.575403 2.171351 2.250184 2.879548 18 H 4.193254 2.480151 2.186465 2.879350 2.303467 19 C 4.238158 4.236961 4.671566 5.689524 4.884324 20 H 4.242610 4.241485 4.831237 5.739580 5.258735 21 H 5.133490 5.132263 5.650727 6.692870 5.738369 22 O 4.620469 3.122805 4.336482 5.398800 4.558299 23 O 3.124033 4.619421 3.898731 4.888096 3.924237 16 17 18 19 20 16 C 0.000000 17 H 1.113881 0.000000 18 H 1.106501 1.762953 0.000000 19 C 4.671321 5.689132 4.884242 0.000000 20 H 4.830986 5.739125 5.258641 1.097100 0.000000 21 H 5.650487 6.692493 5.738292 1.097434 1.866467 22 O 3.898480 4.887670 3.924128 1.457031 2.082966 23 O 4.336282 5.398556 4.558268 1.457034 2.082965 21 22 23 21 H 0.000000 22 O 2.080230 0.000000 23 O 2.080229 2.335064 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): 1.8691246 1.0197466 0.9473227 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 377.6015172753 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000157 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.381627525214E-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=2.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=2.60D-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 -0.009227753 -0.000115055 -0.008248872 2 6 0.009486812 0.001735452 0.006748425 3 6 0.009476147 -0.001732447 0.006738070 4 6 -0.009223843 0.000116568 -0.008243411 5 1 -0.000580870 0.000019928 -0.000442138 6 1 -0.000581107 -0.000019866 -0.000442347 7 6 0.000633082 0.000263131 0.000382593 8 1 -0.000173437 -0.000034680 -0.000095992 9 6 0.000629391 -0.000264510 0.000380119 10 1 -0.000173737 0.000034431 -0.000096142 11 1 0.001421677 -0.000240680 0.000965227 12 1 0.001422611 0.000241146 0.000966330 13 6 0.002349000 -0.000041947 0.001270329 14 1 0.000356693 0.000000098 -0.000721846 15 1 -0.000588861 0.000076646 0.000240456 16 6 0.002353567 0.000043254 0.001271271 17 1 0.000357560 0.000000405 -0.000722503 18 1 -0.000589054 -0.000077016 0.000240456 19 6 -0.001330564 -0.000001239 0.000762113 20 1 0.000052724 0.000000207 0.000031649 21 1 -0.000163209 -0.000000331 0.000223954 22 8 -0.002954846 -0.000032674 -0.000607349 23 8 -0.002951984 0.000029178 -0.000600392 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486812 RMS 0.003017889 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 = 0.000000089 at pt 69 Maximum DWI gradient std dev = 0.002593226 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.09367 # 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 -0.758860 0.673750 -1.125699 2 6 0 1.207184 1.411261 0.428214 3 6 0 1.208301 -1.411397 0.427075 4 6 0 -0.758608 -0.672955 -1.126216 5 1 0 -0.248095 1.451295 -1.649664 6 1 0 -0.247473 -1.449914 -1.650686 7 6 0 0.647793 0.729252 1.443545 8 1 0 0.081474 1.226891 2.227274 9 6 0 0.648389 -0.730644 1.442958 10 1 0 0.082507 -1.229363 2.226317 11 1 0 1.076795 -2.485941 0.314964 12 1 0 1.074809 2.485787 0.316943 13 6 0 2.138442 -0.771267 -0.563689 14 1 0 3.164219 -1.124471 -0.311918 15 1 0 1.945692 -1.149459 -1.585811 16 6 0 2.137948 0.772655 -0.562951 17 1 0 3.163436 1.126275 -0.310576 18 1 0 1.945224 1.151691 -1.584763 19 6 0 -2.385979 -0.000461 0.334930 20 1 0 -2.202221 -0.000870 1.416475 21 1 0 -3.436123 -0.000514 0.016037 22 8 0 -1.734051 1.167380 -0.243295 23 8 0 -1.733653 -1.167614 -0.244240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.612260 0.000000 3 C 3.260164 2.822658 0.000000 4 C 1.346705 3.259532 2.612803 0.000000 5 H 1.067706 2.537128 3.824779 2.246566 0.000000 6 H 2.246570 3.824157 2.537292 1.067705 2.901209 7 C 2.929636 1.344972 2.435110 3.247741 3.300288 8 H 3.500650 2.130219 3.386889 3.944749 3.897387 9 C 3.248180 2.435101 1.344970 2.929783 3.889583 10 H 3.945346 3.386883 2.130217 3.500935 4.724242 11 H 3.927950 3.901027 1.088351 2.955102 4.595316 12 H 2.954156 1.088353 3.901025 3.927057 2.586077 13 C 3.286075 2.571875 1.502178 2.952796 3.437249 14 H 4.391627 3.287510 2.110463 4.031814 4.479735 15 H 3.293994 3.340505 2.159645 2.784155 3.403042 16 C 2.952620 1.502181 2.571863 3.285893 2.708265 17 H 4.031577 2.110438 3.287319 4.391461 3.679313 18 H 2.784104 2.159666 3.340654 3.293980 2.214638 19 C 2.288124 3.861668 3.862393 2.288128 3.258336 20 H 3.000175 3.820316 3.821015 3.000165 3.915175 21 H 2.987629 4.870657 4.871367 2.987642 3.878896 22 O 1.404744 3.026759 3.969499 2.262272 2.065562 23 O 2.262258 3.968793 3.027406 1.404735 3.322767 6 7 8 9 10 6 H 0.000000 7 C 3.889027 0.000000 8 H 4.723565 1.087471 0.000000 9 C 3.300084 1.459897 2.183686 0.000000 10 H 3.897267 2.183680 2.456254 1.087472 0.000000 11 H 2.586662 3.434415 4.293334 2.130017 2.494167 12 H 4.594533 2.130021 2.494173 3.434410 4.293334 13 C 2.708267 2.915918 4.001652 2.499708 3.495834 14 H 3.679382 3.584738 4.634622 3.092587 3.993820 15 H 2.214599 3.793560 4.864356 3.321422 4.243839 16 C 3.437035 2.499694 3.495822 2.915882 4.001617 17 H 4.479614 3.092415 3.993657 3.584480 4.634328 18 H 3.403029 3.321510 4.243918 3.793687 4.864511 19 C 3.258342 3.311386 3.343005 3.311840 3.343795 20 H 3.915130 2.942174 2.716625 2.942660 2.717539 21 H 3.878946 4.387334 4.332387 4.387759 4.333147 22 O 3.322784 2.951367 3.066494 3.481661 3.891432 23 O 2.065555 3.481093 3.890594 2.951560 3.066905 11 12 13 14 15 11 H 0.000000 12 H 4.971730 0.000000 13 C 2.199825 3.537687 0.000000 14 H 2.569809 4.218420 1.113715 0.000000 15 H 2.480749 4.194511 1.106759 1.763019 0.000000 16 C 3.537687 2.199841 1.543923 2.171483 2.185801 17 H 4.218232 2.569906 2.171485 2.250747 2.878905 18 H 4.194699 2.480710 2.185794 2.878715 2.301150 19 C 4.262489 4.261315 4.676755 5.699694 4.875737 20 H 4.259208 4.258093 4.832795 5.748783 5.247681 21 H 5.160731 5.159529 5.657377 6.703384 5.731485 22 O 4.643196 3.153055 4.342489 5.408359 4.550890 23 O 3.154254 4.642169 3.905414 4.898530 3.916340 16 17 18 19 20 16 C 0.000000 17 H 1.113718 0.000000 18 H 1.106757 1.763020 0.000000 19 C 4.676517 5.699318 4.875653 0.000000 20 H 4.832549 5.748342 5.247583 1.097045 0.000000 21 H 5.657144 6.703023 5.731407 1.097495 1.866478 22 O 3.905172 4.898122 3.916229 1.457123 2.082985 23 O 4.342294 5.408125 4.550858 1.457125 2.082984 21 22 23 21 H 0.000000 22 O 2.080451 0.000000 23 O 2.080450 2.334995 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): 1.8626318 1.0131617 0.9425808 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 377.1281314941 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000170 0.000000 0.000039 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.400729554243E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-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=4.19D-04 Max=5.72D-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=2.23D-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=5.26D-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 -0.008367870 -0.000078275 -0.007282754 2 6 0.008568144 0.001339821 0.006038725 3 6 0.008559080 -0.001337430 0.006030193 4 6 -0.008365258 0.000079506 -0.007279021 5 1 -0.000580703 0.000013573 -0.000452562 6 1 -0.000580924 -0.000013504 -0.000452764 7 6 0.000710881 0.000195782 0.000398326 8 1 -0.000120549 -0.000023653 -0.000073284 9 6 0.000707250 -0.000196924 0.000396120 10 1 -0.000120920 0.000023478 -0.000073473 11 1 0.001310729 -0.000188139 0.000891908 12 1 0.001311639 0.000188540 0.000892914 13 6 0.002306708 -0.000028128 0.001195015 14 1 0.000317693 -0.000006292 -0.000643596 15 1 -0.000515463 0.000069850 0.000235894 16 6 0.002310731 0.000029321 0.001195898 17 1 0.000318422 0.000006736 -0.000644078 18 1 -0.000515553 -0.000070169 0.000235903 19 6 -0.001230346 -0.000001087 0.000727683 20 1 0.000075963 0.000000190 0.000025871 21 1 -0.000157357 -0.000000318 0.000235827 22 8 -0.002972707 -0.000050317 -0.000802591 23 8 -0.002969589 0.000047436 -0.000796156 ------------------------------------------------------------------- Cartesian Forces: Max 0.008568144 RMS 0.002726725 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 = 0.000000152 at pt 68 Maximum DWI gradient std dev = 0.002846115 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.35152 # 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 -0.772367 0.673601 -1.137338 2 6 0 1.221020 1.413244 0.437884 3 6 0 1.222122 -1.413376 0.436731 4 6 0 -0.772111 -0.672805 -1.137850 5 1 0 -0.259622 1.451497 -1.658638 6 1 0 -0.259004 -1.450115 -1.659665 7 6 0 0.649049 0.729514 1.444279 8 1 0 0.079420 1.226530 2.226091 9 6 0 0.649639 -0.730908 1.443689 10 1 0 0.080445 -1.229006 2.225130 11 1 0 1.101994 -2.490029 0.332054 12 1 0 1.100025 2.489883 0.334053 13 6 0 2.142272 -0.771265 -0.561700 14 1 0 3.171059 -1.124869 -0.323948 15 1 0 1.935872 -1.148329 -1.581846 16 6 0 2.141784 0.772654 -0.560961 17 1 0 3.170291 1.126682 -0.322613 18 1 0 1.935403 1.150556 -1.580798 19 6 0 -2.387988 -0.000463 0.336143 20 1 0 -2.200445 -0.000867 1.416992 21 1 0 -3.439292 -0.000520 0.020905 22 8 0 -1.737859 1.167325 -0.244414 23 8 0 -1.737457 -1.167562 -0.245352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.646127 0.000000 3 C 3.288032 2.826621 0.000000 4 C 1.346406 3.287417 2.646643 0.000000 5 H 1.067606 2.566937 3.846250 2.246447 0.000000 6 H 2.246450 3.845647 2.567092 1.067605 2.901612 7 C 2.947592 1.344421 2.436298 3.263983 3.312860 8 H 3.513393 2.129741 3.387725 3.955841 3.905980 9 C 3.264422 2.436290 1.344420 2.947727 3.900523 10 H 3.956438 3.387720 2.129740 3.513666 4.731215 11 H 3.959912 3.906521 1.088379 2.995863 4.620875 12 H 2.994949 1.088380 3.906518 3.959038 2.626347 13 C 3.303651 2.572927 1.501948 2.972418 3.451526 14 H 4.409842 3.290145 2.111924 4.051591 4.493176 15 H 3.294172 3.339458 2.157393 2.785036 3.403701 16 C 2.972254 1.501950 2.572916 3.303474 2.726256 17 H 4.051371 2.111902 3.289964 4.409682 3.695236 18 H 2.784988 2.157412 3.339602 3.294158 2.216925 19 C 2.288175 3.877352 3.878058 2.288178 3.258417 20 H 3.003152 3.829463 3.830152 3.003141 3.916077 21 H 2.984704 4.887853 4.888544 2.984717 3.878082 22 O 1.404725 3.046469 3.985658 2.262073 2.065422 23 O 2.262062 3.984966 3.047092 1.404717 3.322777 6 7 8 9 10 6 H 0.000000 7 C 3.899976 0.000000 8 H 4.730545 1.087534 0.000000 9 C 3.312657 1.460422 2.183773 0.000000 10 H 3.905861 2.183767 2.455536 1.087536 0.000000 11 H 2.626915 3.436228 4.294862 2.129522 2.493487 12 H 4.620113 2.129526 2.493492 3.436223 4.294863 13 C 2.726259 2.916506 4.002289 2.500233 3.496724 14 H 3.695301 3.595260 4.646504 3.104401 4.007560 15 H 2.216891 3.786772 4.856619 3.313985 4.235822 16 C 3.451323 2.500222 3.496714 2.916474 4.002258 17 H 4.493066 3.104241 4.007411 3.595017 4.646225 18 H 3.403693 3.314072 4.235900 3.786901 4.856776 19 C 3.258422 3.314276 3.341484 3.314723 3.342267 20 H 3.916035 2.941737 2.712735 2.942219 2.713645 21 H 3.878128 4.390157 4.330108 4.390574 4.330859 22 O 3.322791 2.956467 3.067476 3.486134 3.891951 23 O 2.065416 3.485565 3.891112 2.956646 3.067870 11 12 13 14 15 11 H 0.000000 12 H 4.979912 0.000000 13 C 2.198892 3.538889 0.000000 14 H 2.564182 4.217650 1.113537 0.000000 15 H 2.481637 4.195937 1.107012 1.763107 0.000000 16 C 3.538890 2.198906 1.543919 2.171676 2.185127 17 H 4.217468 2.564279 2.171678 2.251551 2.878390 18 H 4.196121 2.481593 2.185120 2.878207 2.298885 19 C 4.286949 4.285797 4.682255 5.709904 4.867447 20 H 4.275409 4.274306 4.834038 5.757370 5.236298 21 H 5.188232 5.187057 5.664568 6.714151 5.725265 22 O 4.666189 3.183924 4.349048 5.418298 4.543927 23 O 3.185090 4.665181 3.912726 4.909331 3.908955 16 17 18 19 20 16 C 0.000000 17 H 1.113540 0.000000 18 H 1.107010 1.763107 0.000000 19 C 4.682023 5.709542 4.867362 0.000000 20 H 4.833796 5.756943 5.236197 1.096999 0.000000 21 H 5.664343 6.713805 5.725188 1.097550 1.866495 22 O 3.912493 4.908941 3.908843 1.457204 2.083009 23 O 4.348857 5.418073 4.543896 1.457205 2.083008 21 22 23 21 H 0.000000 22 O 2.080656 0.000000 23 O 2.080654 2.334887 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): 1.8564153 1.0064232 0.9377284 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 376.6509732142 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000183 0.000000 0.000050 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.417997422871E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-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=5.75D-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=5.17D-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 -0.007563370 -0.000053137 -0.006404137 2 6 0.007706346 0.001018115 0.005378988 3 6 0.007698629 -0.001016207 0.005371952 4 6 -0.007561701 0.000054113 -0.006401673 5 1 -0.000567382 0.000009215 -0.000446894 6 1 -0.000567595 -0.000009145 -0.000447093 7 6 0.000797650 0.000146634 0.000414082 8 1 -0.000076596 -0.000015677 -0.000054042 9 6 0.000794164 -0.000147525 0.000412085 10 1 -0.000077010 0.000015561 -0.000054259 11 1 0.001192119 -0.000141260 0.000812764 12 1 0.001192983 0.000141592 0.000813661 13 6 0.002242443 -0.000018887 0.001123578 14 1 0.000282100 -0.000009560 -0.000565866 15 1 -0.000443248 0.000062371 0.000228834 16 6 0.002245967 0.000019937 0.001124421 17 1 0.000282713 0.000009942 -0.000566207 18 1 -0.000443258 -0.000062644 0.000228850 19 6 -0.001130482 -0.000000965 0.000694357 20 1 0.000097232 0.000000171 0.000019974 21 1 -0.000150503 -0.000000301 0.000245957 22 8 -0.002977210 -0.000056297 -0.000967593 23 8 -0.002973989 0.000053955 -0.000961741 ------------------------------------------------------------------- Cartesian Forces: Max 0.007706346 RMS 0.002458811 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003114412 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.60938 # 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 -0.785894 0.673486 -1.148684 2 6 0 1.234805 1.414900 0.447415 3 6 0 1.235894 -1.415029 0.446251 4 6 0 -0.785636 -0.672688 -1.149192 5 1 0 -0.272015 1.451622 -1.668338 6 1 0 -0.271401 -1.450239 -1.669369 7 6 0 0.650609 0.729720 1.445130 8 1 0 0.078053 1.226274 2.225167 9 6 0 0.651192 -0.731115 1.444536 10 1 0 0.079068 -1.228752 2.224201 11 1 0 1.127273 -2.493652 0.349216 12 1 0 1.125322 2.493513 0.351234 13 6 0 2.146389 -0.771248 -0.559621 14 1 0 3.177879 -1.125350 -0.335595 15 1 0 1.926553 -1.147242 -1.577619 16 6 0 2.145907 0.772639 -0.558880 17 1 0 3.177124 1.127172 -0.334266 18 1 0 1.926084 1.149465 -1.576572 19 6 0 -2.390032 -0.000465 0.337429 20 1 0 -2.198022 -0.000863 1.417457 21 1 0 -3.442670 -0.000527 0.026506 22 8 0 -1.742082 1.167260 -0.245869 23 8 0 -1.741675 -1.167500 -0.246799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.679636 0.000000 3 C 3.315620 2.829930 0.000000 4 C 1.346174 3.315020 2.680129 0.000000 5 H 1.067524 2.597742 3.868199 2.246333 0.000000 6 H 2.246336 3.867616 2.597888 1.067524 2.901861 7 C 2.965564 1.343946 2.437266 3.280251 3.326568 8 H 3.526308 2.129332 3.388454 3.967154 3.915700 9 C 3.280687 2.437260 1.343945 2.965689 3.912369 10 H 3.967747 3.388450 2.129331 3.526570 4.739148 11 H 3.991826 3.911264 1.088412 3.036505 4.646905 12 H 3.035621 1.088413 3.911261 3.990973 2.667725 13 C 3.321526 2.573781 1.501743 2.992337 3.466855 14 H 4.428140 3.292645 2.113410 4.071399 4.507633 15 H 3.294906 3.338241 2.155172 2.786525 3.405294 16 C 2.992183 1.501745 2.573773 3.321353 2.745589 17 H 4.071194 2.113390 3.292471 4.427987 3.712354 18 H 2.786480 2.155190 3.338383 3.294893 2.220666 19 C 2.288230 3.892916 3.893607 2.288233 3.258474 20 H 3.005650 3.837925 3.838605 3.005639 3.916803 21 H 2.982251 4.905035 4.905707 2.982263 3.877407 22 O 1.404700 3.066565 4.001948 2.261899 2.065279 23 O 2.261890 4.001270 3.067165 1.404693 3.322721 6 7 8 9 10 6 H 0.000000 7 C 3.911831 0.000000 8 H 4.738485 1.087586 0.000000 9 C 3.326367 1.460835 2.183860 0.000000 10 H 3.915580 2.183855 2.455026 1.087587 0.000000 11 H 2.668274 3.437784 4.296266 2.129064 2.492844 12 H 4.646165 2.129067 2.492848 3.437781 4.296267 13 C 2.745592 2.917068 4.002892 2.500773 3.497540 14 H 3.712417 3.605462 4.657956 3.115835 4.020680 15 H 2.220636 3.779951 4.848887 3.306528 4.227727 16 C 3.466663 2.500763 3.497531 2.917041 4.002866 17 H 4.507535 3.115685 4.020542 3.605232 4.657690 18 H 3.405292 3.306615 4.227804 3.780082 4.849046 19 C 3.258478 3.317479 3.340642 3.317918 3.341415 20 H 3.916765 2.940954 2.709018 2.941432 2.709924 21 H 3.877448 4.393254 4.328353 4.393663 4.329092 22 O 3.322733 2.962412 3.069591 3.491283 3.893418 23 O 2.065273 3.490714 3.892580 2.962576 3.069967 11 12 13 14 15 11 H 0.000000 12 H 4.987166 0.000000 13 C 2.198012 3.539901 0.000000 14 H 2.558554 4.216740 1.113350 0.000000 15 H 2.482813 4.197326 1.107258 1.763213 0.000000 16 C 3.539903 2.198024 1.543888 2.171908 2.184466 17 H 4.216563 2.558650 2.171911 2.252523 2.877988 18 H 4.197506 2.482765 2.184459 2.877811 2.296707 19 C 4.311329 4.310200 4.688061 5.720136 4.859569 20 H 4.291005 4.289913 4.834898 5.765238 5.224632 21 H 5.215764 5.214617 5.672313 6.725177 5.719853 22 O 4.689307 3.215195 4.356197 5.428639 4.537550 23 O 3.216330 4.688319 3.920703 4.920535 3.902228 16 17 18 19 20 16 C 0.000000 17 H 1.113352 0.000000 18 H 1.107256 1.763214 0.000000 19 C 4.687836 5.719787 4.859484 0.000000 20 H 4.834660 5.764823 5.224530 1.096964 0.000000 21 H 5.672095 6.724844 5.719777 1.097597 1.866519 22 O 3.920480 4.920163 3.902118 1.457277 2.083038 23 O 4.356011 5.428421 4.537519 1.457278 2.083037 21 22 23 21 H 0.000000 22 O 2.080844 0.000000 23 O 2.080843 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): 1.8504634 0.9995304 0.9327538 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 376.1697607101 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000196 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.433556489904E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.006817095 -0.000035921 -0.005613458 2 6 0.006901442 0.000761831 0.004767989 3 6 0.006894857 -0.000760304 0.004762172 4 6 -0.006816078 0.000036675 -0.005611888 5 1 -0.000544856 0.000006176 -0.000430098 6 1 -0.000545060 -0.000006109 -0.000430289 7 6 0.000888555 0.000110745 0.000431038 8 1 -0.000039831 -0.000010141 -0.000037445 9 6 0.000885278 -0.000111387 0.000429212 10 1 -0.000040260 0.000010071 -0.000037680 11 1 0.001071036 -0.000101154 0.000731239 12 1 0.001071842 0.000101420 0.000732028 13 6 0.002163421 -0.000013287 0.001058591 14 1 0.000250286 -0.000010783 -0.000490507 15 1 -0.000373986 0.000054881 0.000219587 16 6 0.002166499 0.000014179 0.001059407 17 1 0.000250804 0.000011103 -0.000490735 18 1 -0.000373940 -0.000055113 0.000219608 19 6 -0.001033456 -0.000000868 0.000661931 20 1 0.000115861 0.000000156 0.000013938 21 1 -0.000142725 -0.000000285 0.000254008 22 8 -0.002967888 -0.000054677 -0.001101940 23 8 -0.002964705 0.000052794 -0.001096709 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901442 RMS 0.002214038 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 = 0.000000208 at pt 68 Maximum DWI gradient std dev = 0.003374707 at pt 36 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 = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 3.86723 # 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 -0.799446 0.673397 -1.159741 2 6 0 1.248517 1.416265 0.456788 3 6 0 1.249593 -1.416391 0.455612 4 6 0 -0.799186 -0.672597 -1.160246 5 1 0 -0.285165 1.451691 -1.678622 6 1 0 -0.284556 -1.450306 -1.679658 7 6 0 0.652533 0.729880 1.446116 8 1 0 0.077384 1.226098 2.224515 9 6 0 0.653110 -0.731276 1.445518 10 1 0 0.078389 -1.228577 2.223543 11 1 0 1.152407 -2.496806 0.366286 12 1 0 1.150474 2.496674 0.368322 13 6 0 2.150797 -0.771222 -0.557436 14 1 0 3.184691 -1.125886 -0.346738 15 1 0 1.917854 -1.146209 -1.573145 16 6 0 2.150322 0.772615 -0.556694 17 1 0 3.183950 1.127716 -0.345413 18 1 0 1.917387 1.148427 -1.572097 19 6 0 -2.392107 -0.000466 0.338791 20 1 0 -2.194893 -0.000859 1.417858 21 1 0 -3.446259 -0.000534 0.032903 22 8 0 -1.746753 1.167194 -0.247676 23 8 0 -1.746342 -1.167437 -0.248598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712779 0.000000 3 C 3.342923 2.832656 0.000000 4 C 1.345993 3.342339 2.713249 0.000000 5 H 1.067457 2.629336 3.890544 2.246226 0.000000 6 H 2.246228 3.889980 2.629476 1.067457 2.901998 7 C 2.983608 1.343537 2.438043 3.296596 3.341298 8 H 3.539420 2.128984 3.389076 3.978696 3.926424 9 C 3.297028 2.438038 1.343535 2.983725 3.925042 10 H 3.979284 3.389073 2.128983 3.539672 4.747936 11 H 4.023515 3.915297 1.088449 3.076809 4.673210 12 H 3.075956 1.088450 3.915294 4.022682 2.709802 13 C 3.339705 2.574463 1.501559 3.012558 3.483147 14 H 4.446542 3.294990 2.114891 4.091277 4.523021 15 H 3.296298 3.336902 2.153004 2.788745 3.407859 16 C 3.012414 1.501560 2.574456 3.339537 2.766128 17 H 4.091084 2.114873 3.294823 4.446397 3.730571 18 H 2.788704 2.153021 3.337042 3.296288 2.225882 19 C 2.288287 3.908349 3.909024 2.288290 3.258515 20 H 3.007642 3.845643 3.846314 3.007632 3.917289 21 H 2.980302 4.922186 4.922840 2.980313 3.876956 22 O 1.404667 3.087061 4.018409 2.261746 2.065135 23 O 2.261738 4.017743 3.087639 1.404661 3.322625 6 7 8 9 10 6 H 0.000000 7 C 3.924513 0.000000 8 H 4.747284 1.087628 0.000000 9 C 3.341100 1.461156 2.183943 0.000000 10 H 3.926305 2.183939 2.454676 1.087629 0.000000 11 H 2.710334 3.439100 4.297523 2.128647 2.492253 12 H 4.672493 2.128649 2.492255 3.439096 4.297524 13 C 2.766132 2.917588 4.003445 2.501297 3.498270 14 H 3.730630 3.615248 4.668889 3.126788 4.033114 15 H 2.225855 3.773152 4.841217 3.299102 4.219627 16 C 3.482967 2.501288 3.498262 2.917564 4.003423 17 H 4.522935 3.126647 4.032983 3.615029 4.668636 18 H 3.407864 3.299189 4.219704 3.773285 4.841379 19 C 3.258519 3.321055 3.340479 3.321487 3.341242 20 H 3.917255 2.939832 2.705432 2.940306 2.706331 21 H 3.876992 4.396677 4.327106 4.397078 4.327832 22 O 3.322634 2.969301 3.072893 3.497204 3.895868 23 O 2.065130 3.496636 3.895032 2.969450 3.073249 11 12 13 14 15 11 H 0.000000 12 H 4.993481 0.000000 13 C 2.197199 3.540737 0.000000 14 H 2.553038 4.215720 1.113156 0.000000 15 H 2.484233 4.198662 1.107494 1.763339 0.000000 16 C 3.540740 2.197210 1.543837 2.172167 2.183827 17 H 4.215547 2.553133 2.172170 2.253603 2.877683 18 H 4.198839 2.484181 2.183820 2.877511 2.294636 19 C 4.335441 4.334335 4.694174 5.730375 4.852215 20 H 4.305807 4.304728 4.835315 5.772297 5.212736 21 H 5.243115 5.241994 5.680625 6.736471 5.715389 22 O 4.712428 3.246675 4.363978 5.439409 4.531892 23 O 3.247776 4.711459 3.929384 4.932184 3.896306 16 17 18 19 20 16 C 0.000000 17 H 1.113159 0.000000 18 H 1.107492 1.763339 0.000000 19 C 4.693955 5.730038 4.852132 0.000000 20 H 4.835081 5.771894 5.212633 1.096941 0.000000 21 H 5.680414 6.736151 5.715315 1.097635 1.866552 22 O 3.929170 4.931829 3.896199 1.457346 2.083071 23 O 4.363795 5.439198 4.531863 1.457347 2.083070 21 22 23 21 H 0.000000 22 O 2.081017 0.000000 23 O 2.081015 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): 1.8447616 0.9924824 0.9276458 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 375.6840388202 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000211 0.000000 0.000080 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447537763084E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=4.18D-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=4.93D-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 -0.006130072 -0.000024142 -0.004908271 2 6 0.006153039 0.000561581 0.004204294 3 6 0.006147400 -0.000560351 0.004199466 4 6 -0.006129499 0.000024715 -0.004907314 5 1 -0.000516129 0.000004018 -0.000405922 6 1 -0.000516318 -0.000003956 -0.000406094 7 6 0.000978665 0.000084415 0.000449916 8 1 -0.000008875 -0.000006463 -0.000022820 9 6 0.000975637 -0.000084826 0.000448236 10 1 -0.000009298 0.000006426 -0.000023063 11 1 0.000951406 -0.000068195 0.000649959 12 1 0.000952149 0.000068400 0.000650645 13 6 0.002075038 -0.000010279 0.001000587 14 1 0.000222367 -0.000010765 -0.000418819 15 1 -0.000308856 0.000047780 0.000208457 16 6 0.002077726 0.000011014 0.001001385 17 1 0.000222809 0.000011024 -0.000418963 18 1 -0.000308771 -0.000047973 0.000208483 19 6 -0.000941146 -0.000000785 0.000629771 20 1 0.000131357 0.000000144 0.000007710 21 1 -0.000134066 -0.000000269 0.000259661 22 8 -0.002943798 -0.000048785 -0.001205951 23 8 -0.002940765 0.000047273 -0.001201353 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153039 RMS 0.001991769 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 = 0.000000214 at pt 68 Maximum DWI gradient std dev = 0.003607018 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 4.12507 # 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 -0.813022 0.673327 -1.170517 2 6 0 1.262122 1.417375 0.465976 3 6 0 1.263186 -1.417498 0.464790 4 6 0 -0.812761 -0.672525 -1.171020 5 1 0 -0.298971 1.451719 -1.689364 6 1 0 -0.298367 -1.450332 -1.690406 7 6 0 0.654884 0.730003 1.447262 8 1 0 0.077442 1.225979 2.224161 9 6 0 0.655455 -0.731400 1.446660 10 1 0 0.078434 -1.228460 2.223183 11 1 0 1.177180 -2.499501 0.383101 12 1 0 1.175265 2.499376 0.385155 13 6 0 2.155504 -0.771190 -0.555127 14 1 0 3.191515 -1.126455 -0.357256 15 1 0 1.909896 -1.145234 -1.568443 16 6 0 2.155035 0.772584 -0.554383 17 1 0 3.190785 1.128291 -0.355934 18 1 0 1.909431 1.147448 -1.567395 19 6 0 -2.394212 -0.000468 0.340235 20 1 0 -2.191013 -0.000856 1.418180 21 1 0 -3.450059 -0.000541 0.040147 22 8 0 -1.751905 1.167132 -0.249850 23 8 0 -1.751488 -1.167378 -0.250764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745530 0.000000 3 C 3.369928 2.834873 0.000000 4 C 1.345852 3.369359 2.745981 0.000000 5 H 1.067401 2.661519 3.913198 2.246124 0.000000 6 H 2.246126 3.912653 2.661652 1.067402 2.902051 7 C 3.001787 1.343183 2.438656 3.313075 3.356953 8 H 3.552772 2.128689 3.389594 3.990493 3.938061 9 C 3.313502 2.438652 1.343182 3.001895 3.938475 10 H 3.991075 3.389592 2.128689 3.553014 4.757501 11 H 4.054808 3.918673 1.088485 3.116568 4.699603 12 H 3.115743 1.088486 3.918670 4.053997 2.752197 13 C 3.358196 2.574995 1.501392 3.033094 3.500323 14 H 4.465077 3.297171 2.116345 4.111263 4.539270 15 H 3.298452 3.335481 2.150906 2.791820 3.411433 16 C 3.032957 1.501393 2.574989 3.358034 2.787750 17 H 4.111083 2.116328 3.297009 4.464940 3.749805 18 H 2.791783 2.150922 3.335619 3.298446 2.232598 19 C 2.288347 3.923630 3.924289 2.288349 3.258551 20 H 3.009108 3.852559 3.853222 3.009099 3.917478 21 H 2.978887 4.939278 4.939916 2.978897 3.876806 22 O 1.404626 3.107956 4.035071 2.261612 2.064997 23 O 2.261605 4.034416 3.108511 1.404621 3.322506 6 7 8 9 10 6 H 0.000000 7 C 3.937957 0.000000 8 H 4.756859 1.087660 0.000000 9 C 3.356758 1.461403 2.184019 0.000000 10 H 3.937941 2.184015 2.454440 1.087661 0.000000 11 H 2.752712 3.440193 4.298620 2.128271 2.491724 12 H 4.698908 2.128273 2.491726 3.440190 4.298621 13 C 2.787754 2.918048 4.003932 2.501777 3.498903 14 H 3.749861 3.624530 4.679221 3.137162 4.044792 15 H 2.232573 3.766436 4.833672 3.291767 4.211603 16 C 3.500155 2.501769 3.498896 2.918028 4.003913 17 H 4.539195 3.137027 4.044668 3.624320 4.678979 18 H 3.411446 3.291854 4.211680 3.766571 4.833836 19 C 3.258554 3.325069 3.341021 3.325493 3.341772 20 H 3.917448 2.938389 2.701965 2.938857 2.702856 21 H 3.876838 4.400480 4.326376 4.400872 4.327089 22 O 3.322513 2.977231 3.077451 3.503991 3.899345 23 O 2.064992 3.503423 3.898512 2.977365 3.077785 11 12 13 14 15 11 H 0.000000 12 H 4.998877 0.000000 13 C 2.196463 3.541412 0.000000 14 H 2.547730 4.214627 1.112961 0.000000 15 H 2.485847 4.199929 1.107719 1.763483 0.000000 16 C 3.541415 2.196472 1.543774 2.172441 2.183217 17 H 4.214457 2.547823 2.172444 2.254747 2.877459 18 H 4.200102 2.485792 2.183211 2.877291 2.292682 19 C 4.359111 4.358028 4.700596 5.740617 4.845501 20 H 4.319646 4.318579 4.835242 5.778473 5.200670 21 H 5.270082 5.268989 5.689516 6.748045 5.712005 22 O 4.735437 3.278175 4.372429 5.450640 4.527086 23 O 3.279243 4.734486 3.938806 4.944319 3.891337 16 17 18 19 20 16 C 0.000000 17 H 1.112964 0.000000 18 H 1.107717 1.763483 0.000000 19 C 4.700383 5.740291 4.845421 0.000000 20 H 4.835013 5.778079 5.200568 1.096931 0.000000 21 H 5.689312 6.747737 5.711935 1.097664 1.866594 22 O 3.938602 4.943981 3.891233 1.457411 2.083107 23 O 4.372249 5.450433 4.527059 1.457412 2.083106 21 22 23 21 H 0.000000 22 O 2.081174 0.000000 23 O 2.081173 2.334510 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): 1.8392940 0.9852793 0.9223947 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 375.1932936534 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000228 0.000000 0.000099 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460074148016E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=4.80D-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 -0.005501971 -0.000016126 -0.004284277 2 6 0.005460697 0.000407938 0.003686609 3 6 0.005455842 -0.000406942 0.003682575 4 6 -0.005501650 0.000016548 -0.004283678 5 1 -0.000483472 0.000002457 -0.000377185 6 1 -0.000483646 -0.000002401 -0.000377340 7 6 0.001063289 0.000064890 0.000470973 8 1 0.000017256 -0.000004135 -0.000009703 9 6 0.001060543 -0.000065096 0.000469442 10 1 0.000016856 0.000004124 -0.000009942 11 1 0.000836143 -0.000042247 0.000570922 12 1 0.000836819 0.000042396 0.000571511 13 6 0.001981237 -0.000008862 0.000948766 14 1 0.000198254 -0.000010062 -0.000351740 15 1 -0.000248655 0.000041244 0.000195716 16 6 0.001983592 0.000009452 0.000949549 17 1 0.000198634 0.000010266 -0.000351818 18 1 -0.000248547 -0.000041402 0.000195744 19 6 -0.000854922 -0.000000711 0.000596981 20 1 0.000143351 0.000000128 0.000001229 21 1 -0.000124563 -0.000000251 0.000262617 22 8 -0.002903947 -0.000041096 -0.001280462 23 8 -0.002901141 0.000039887 -0.001276490 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501971 RMS 0.001791024 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 = 0.000000211 at pt 68 Maximum DWI gradient std dev = 0.003792850 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.38291 # 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 -0.826621 0.673272 -1.181021 2 6 0 1.275580 1.418265 0.474945 3 6 0 1.276632 -1.418386 0.473750 4 6 0 -0.826360 -0.672470 -1.181523 5 1 0 -0.313335 1.451717 -1.700450 6 1 0 -0.312736 -1.450329 -1.701496 7 6 0 0.657720 0.730097 1.448597 8 1 0 0.078263 1.225900 2.224142 9 6 0 0.658284 -0.731495 1.447991 10 1 0 0.079244 -1.228380 2.223156 11 1 0 1.201383 -2.501760 0.399499 12 1 0 1.199487 2.501640 0.401571 13 6 0 2.160518 -0.771155 -0.552680 14 1 0 3.198368 -1.127037 -0.367027 15 1 0 1.902798 -1.144318 -1.563540 16 6 0 2.160054 0.772551 -0.551934 17 1 0 3.197650 1.128880 -0.365706 18 1 0 1.902337 1.146529 -1.562491 19 6 0 -2.396346 -0.000470 0.341759 20 1 0 -2.186353 -0.000852 1.418405 21 1 0 -3.454065 -0.000549 0.048269 22 8 0 -1.757563 1.167078 -0.252398 23 8 0 -1.757141 -1.167326 -0.253305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.777857 0.000000 3 C 3.396612 2.836651 0.000000 4 C 1.345742 3.396058 2.778290 0.000000 5 H 1.067355 2.694089 3.936068 2.246030 0.000000 6 H 2.246031 3.935540 2.694217 1.067355 2.902046 7 C 3.020163 1.342879 2.439130 3.329747 3.373452 8 H 3.566419 2.128441 3.390016 4.002587 3.950540 9 C 3.330168 2.439127 1.342878 3.020264 3.952612 10 H 4.003160 3.390014 2.128441 3.566650 4.767780 11 H 4.085544 3.921452 1.088519 3.155578 4.725900 12 H 3.154781 1.088520 3.921449 4.084754 2.794542 13 C 3.377008 2.575400 1.501239 3.053952 3.518307 14 H 4.483775 3.299180 2.117749 4.131401 4.556320 15 H 3.301467 3.334015 2.148894 2.795869 3.416049 16 C 3.053823 1.501239 2.575396 3.376853 2.810340 17 H 4.131232 2.117732 3.299024 4.483645 3.769985 18 H 2.795837 2.148910 3.334152 3.301467 2.240843 19 C 2.288410 3.938729 3.939375 2.288411 3.258588 20 H 3.010037 3.858625 3.859279 3.010029 3.917321 21 H 2.978027 4.956272 4.956893 2.978036 3.877019 22 O 1.404577 3.129230 4.051944 2.261493 2.064865 23 O 2.261487 4.051299 3.129763 1.404572 3.322377 6 7 8 9 10 6 H 0.000000 7 C 3.952104 0.000000 8 H 4.767149 1.087686 0.000000 9 C 3.373259 1.461592 2.184085 0.000000 10 H 3.950418 2.184081 2.454280 1.087687 0.000000 11 H 2.795039 3.441086 4.299554 2.127941 2.491268 12 H 4.725227 2.127942 2.491269 3.441084 4.299554 13 C 2.810346 2.918435 4.004341 2.502192 3.499431 14 H 3.770037 3.633226 4.688872 3.146868 4.055645 15 H 2.240818 3.759869 4.826323 3.284594 4.203746 16 C 3.518150 2.502185 3.499424 2.918418 4.004325 17 H 4.556256 3.146739 4.055527 3.633025 4.688639 18 H 3.416071 3.284682 4.203824 3.760006 4.826488 19 C 3.258590 3.329585 3.342310 3.330002 3.343047 20 H 3.917295 2.936656 2.698633 2.937119 2.699515 21 H 3.877046 4.404717 4.326192 4.405101 4.326890 22 O 3.322383 2.986290 3.083337 3.511726 3.903902 23 O 2.064861 3.511159 3.903073 2.986409 3.083650 11 12 13 14 15 11 H 0.000000 12 H 5.003400 0.000000 13 C 2.195808 3.541944 0.000000 14 H 2.542710 4.213498 1.112768 0.000000 15 H 2.487599 4.201110 1.107930 1.763645 0.000000 16 C 3.541946 2.195816 1.543706 2.172722 2.182640 17 H 4.213331 2.542802 2.172725 2.255917 2.877304 18 H 4.201280 2.487542 2.182634 2.877140 2.290848 19 C 4.382172 4.381112 4.707332 5.750857 4.839544 20 H 4.332373 4.331319 4.834648 5.783708 5.188512 21 H 5.296472 5.295405 5.698992 6.759905 5.709826 22 O 4.758225 3.309512 4.381583 5.462358 4.523261 23 O 3.310548 4.757292 3.949003 4.956978 3.887467 16 17 18 19 20 16 C 0.000000 17 H 1.112770 0.000000 18 H 1.107928 1.763645 0.000000 19 C 4.707125 5.750541 4.839468 0.000000 20 H 4.834422 5.783323 5.188411 1.096934 0.000000 21 H 5.698794 6.759608 5.709762 1.097682 1.866645 22 O 3.948809 4.956655 3.887368 1.457476 2.083148 23 O 4.381406 5.462156 4.523237 1.457476 2.083146 21 22 23 21 H 0.000000 22 O 2.081315 0.000000 23 O 2.081314 2.334405 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): 1.8340437 0.9779233 0.9169937 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 374.6970590904 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000246 0.000000 0.000120 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471297540008E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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=9.73D-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 -0.004931255 -0.000010721 -0.003735858 2 6 0.004824082 0.000292052 0.003213912 3 6 0.004819881 -0.000291244 0.003210524 4 6 -0.004931082 0.000011021 -0.003735477 5 1 -0.000448640 0.000001310 -0.000346040 6 1 -0.000448791 -0.000001262 -0.000346168 7 6 0.001138239 0.000050135 0.000493918 8 1 0.000039215 -0.000002735 0.000002160 9 6 0.001135797 -0.000050173 0.000492527 10 1 0.000038841 0.000002742 0.000001933 11 1 0.000727341 -0.000022798 0.000495639 12 1 0.000727951 0.000022908 0.000496144 13 6 0.001884715 -0.000008251 0.000901589 14 1 0.000177732 -0.000009032 -0.000289972 15 1 -0.000193923 0.000035314 0.000181655 16 6 0.001886778 0.000008712 0.000902351 17 1 0.000178059 0.000009189 -0.000290003 18 1 -0.000193800 -0.000035439 0.000181686 19 6 -0.000775803 -0.000000643 0.000562580 20 1 0.000151620 0.000000115 -0.000005537 21 1 -0.000114286 -0.000000231 0.000262642 22 8 -0.002847600 -0.000033305 -0.001326786 23 8 -0.002845070 0.000032336 -0.001323419 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931255 RMS 0.001610576 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 = 0.000000202 at pt 68 Maximum DWI gradient std dev = 0.003915877 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 4.64075 # 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 -0.840241 0.673229 -1.191261 2 6 0 1.288843 1.418968 0.483659 3 6 0 1.289884 -1.419087 0.482455 4 6 0 -0.839979 -0.672426 -1.191762 5 1 0 -0.328163 1.451694 -1.711771 6 1 0 -0.327569 -1.450305 -1.712821 7 6 0 0.661094 0.730167 1.450152 8 1 0 0.079892 1.225843 2.224498 9 6 0 0.661651 -0.731565 1.449542 10 1 0 0.080860 -1.228324 2.223505 11 1 0 1.224815 -2.503614 0.415322 12 1 0 1.222938 2.503500 0.417411 13 6 0 2.165844 -0.771120 -0.550078 14 1 0 3.205275 -1.127618 -0.375935 15 1 0 1.896675 -1.143463 -1.558470 16 6 0 2.165386 0.772517 -0.549330 17 1 0 3.204568 1.129466 -0.374613 18 1 0 1.896219 1.145671 -1.557421 19 6 0 -2.398510 -0.000472 0.343357 20 1 0 -2.180907 -0.000849 1.418508 21 1 0 -3.458265 -0.000556 0.057278 22 8 0 -1.763742 1.167035 -0.255322 23 8 0 -1.763315 -1.167284 -0.256222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.809712 0.000000 3 C 3.422944 2.838055 0.000000 4 C 1.345656 3.422405 2.810128 0.000000 5 H 1.067315 2.726847 3.959051 2.245941 0.000000 6 H 2.245942 3.958540 2.726970 1.067315 2.901999 7 C 3.038801 1.342618 2.439489 3.346670 3.390720 8 H 3.580424 2.128234 3.390347 4.015025 3.963802 9 C 3.347084 2.439486 1.342617 3.038895 3.967399 10 H 4.015590 3.390345 2.128235 3.580645 4.778723 11 H 4.115568 3.923700 1.088550 3.193642 4.751918 12 H 3.192871 1.088550 3.923697 4.114800 2.836481 13 C 3.396146 2.575700 1.501097 3.075138 3.537019 14 H 4.502667 3.301017 2.119083 4.151729 4.574111 15 H 3.305439 3.332538 2.146984 2.801005 3.421732 16 C 3.075016 1.501097 2.575696 3.395998 2.833785 17 H 4.151571 2.119067 3.300864 4.502545 3.791043 18 H 2.800979 2.146999 3.332674 3.305444 2.250633 19 C 2.288477 3.953614 3.954246 2.288478 3.258630 20 H 3.010426 3.863805 3.864451 3.010418 3.916782 21 H 2.977732 4.973117 4.973723 2.977739 3.877641 22 O 1.404521 3.150848 4.069026 2.261388 2.064742 23 O 2.261383 4.068390 3.151360 1.404517 3.322247 6 7 8 9 10 6 H 0.000000 7 C 3.966902 0.000000 8 H 4.778104 1.087706 0.000000 9 C 3.390529 1.461733 2.184136 0.000000 10 H 3.963679 2.184133 2.454168 1.087707 0.000000 11 H 2.836961 3.441802 4.300328 2.127657 2.490889 12 H 4.751267 2.127658 2.490888 3.441800 4.300329 13 C 2.833791 2.918742 4.004664 2.502528 3.499851 14 H 3.791092 3.641265 4.697771 3.155827 4.065612 15 H 2.250608 3.753526 4.819250 3.277665 4.196156 16 C 3.536873 2.502522 3.499845 2.918728 4.004651 17 H 4.574058 3.155703 4.065497 3.641072 4.697546 18 H 3.421764 3.277753 4.196234 3.753665 4.819417 19 C 3.258632 3.334667 3.344401 3.335076 3.345124 20 H 3.916760 2.934681 2.695478 2.935140 2.696350 21 H 3.877664 4.409441 4.326598 4.409817 4.327281 22 O 3.322253 2.996552 3.090623 3.520480 3.909589 23 O 2.064739 3.519914 3.908766 2.996656 3.090915 11 12 13 14 15 11 H 0.000000 12 H 5.007115 0.000000 13 C 2.195237 3.542350 0.000000 14 H 2.538045 4.212371 1.112579 0.000000 15 H 2.489430 4.202187 1.108127 1.763824 0.000000 16 C 3.542353 2.195245 1.543638 2.173004 2.182098 17 H 4.212207 2.538135 2.173008 2.257084 2.877205 18 H 4.202354 2.489371 2.182092 2.877043 2.289134 19 C 4.404474 4.403436 4.714388 5.761097 4.834459 20 H 4.343865 4.342824 4.833518 5.787969 5.176355 21 H 5.322099 5.321058 5.709050 6.772053 5.708964 22 O 4.780680 3.340504 4.391466 5.474587 4.520537 23 O 3.341508 4.779765 3.959999 4.970190 3.884835 16 17 18 19 20 16 C 0.000000 17 H 1.112581 0.000000 18 H 1.108125 1.763824 0.000000 19 C 4.714186 5.760792 4.834387 0.000000 20 H 4.833295 5.787593 5.176255 1.096951 0.000000 21 H 5.708859 6.771767 5.708904 1.097689 1.866706 22 O 3.959815 4.969884 3.884743 1.457538 2.083191 23 O 4.391291 5.474389 4.520516 1.457539 2.083190 21 22 23 21 H 0.000000 22 O 2.081441 0.000000 23 O 2.081440 2.334319 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): 1.8289938 0.9704195 0.9114400 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 374.1950140160 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481336428614E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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=4.55D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=1.00D-07 Max=9.34D-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 -0.004415499 -0.000007112 -0.003256612 2 6 0.004242905 0.000206044 0.002785394 3 6 0.004239258 -0.000205380 0.002782533 4 6 -0.004415395 0.000007319 -0.003256357 5 1 -0.000412984 0.000000458 -0.000314123 6 1 -0.000413106 -0.000000416 -0.000314221 7 6 0.001200066 0.000038694 0.000517829 8 1 0.000057392 -0.000001941 0.000012852 9 6 0.001197905 -0.000038599 0.000516579 10 1 0.000057059 0.000001960 0.000012642 11 1 0.000626483 -0.000009110 0.000425264 12 1 0.000627032 0.000009184 0.000425695 13 6 0.001787133 -0.000007868 0.000857246 14 1 0.000160475 -0.000007908 -0.000234029 15 1 -0.000145034 0.000029966 0.000166632 16 6 0.001788949 0.000008226 0.000857985 17 1 0.000160759 0.000008020 -0.000234029 18 1 -0.000144905 -0.000030059 0.000166667 19 6 -0.000704487 -0.000000582 0.000525707 20 1 0.000156055 0.000000105 -0.000012571 21 1 -0.000103361 -0.000000213 0.000259574 22 8 -0.002774458 -0.000026450 -0.001346736 23 8 -0.002772241 0.000025662 -0.001343922 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415499 RMS 0.001449001 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 = 0.000000189 at pt 68 Maximum DWI gradient std dev = 0.003965799 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 4.89858 # 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 -0.853874 0.673196 -1.201246 2 6 0 1.301860 1.419515 0.492080 3 6 0 1.302889 -1.419631 0.490867 4 6 0 -0.853612 -0.672392 -1.201747 5 1 0 -0.343359 1.451657 -1.723225 6 1 0 -0.342769 -1.450267 -1.724279 7 6 0 0.665049 0.730220 1.451958 8 1 0 0.082365 1.225799 2.225274 9 6 0 0.665599 -0.731617 1.451345 10 1 0 0.083321 -1.228279 2.224273 11 1 0 1.247292 -2.505105 0.430420 12 1 0 1.245434 2.504995 0.432526 13 6 0 2.171487 -0.771087 -0.547316 14 1 0 3.212255 -1.128185 -0.383874 15 1 0 1.891630 -1.142669 -1.553275 16 6 0 2.171034 0.772484 -0.546565 17 1 0 3.211559 1.130037 -0.382551 18 1 0 1.891178 1.144874 -1.552224 19 6 0 -2.400709 -0.000474 0.345018 20 1 0 -2.174700 -0.000845 1.418465 21 1 0 -3.462643 -0.000565 0.067149 22 8 0 -1.770448 1.167002 -0.258614 23 8 0 -1.770016 -1.167253 -0.259508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841044 0.000000 3 C 3.448884 2.839147 0.000000 4 C 1.345589 3.448359 2.841444 0.000000 5 H 1.067281 2.759593 3.982038 2.245859 0.000000 6 H 2.245860 3.981544 2.759710 1.067281 2.901923 7 C 3.057756 1.342394 2.439754 3.363897 3.408687 8 H 3.594851 2.128064 3.390597 4.027860 3.977800 9 C 3.364304 2.439752 1.342394 3.057844 3.982785 10 H 4.028414 3.390596 2.128065 3.595061 4.790287 11 H 4.144735 3.925483 1.088576 3.230573 4.777480 12 H 3.229828 1.088576 3.925481 4.143987 2.877681 13 C 3.415609 2.575913 1.500965 3.096650 3.556375 14 H 4.521778 3.302677 2.120329 4.172282 4.592585 15 H 3.310450 3.331080 2.145190 2.807327 3.428496 16 C 3.096536 1.500965 2.575910 3.415467 2.857967 17 H 4.172135 2.120313 3.302528 4.521664 3.812910 18 H 2.807308 2.145205 3.331215 3.310463 2.261971 19 C 2.288550 3.968250 3.968868 2.288551 3.258681 20 H 3.010282 3.868084 3.868723 3.010276 3.915838 21 H 2.977995 4.989757 4.990348 2.978001 3.878700 22 O 1.404460 3.172756 4.086293 2.261296 2.064630 23 O 2.261292 4.085667 3.173248 1.404456 3.322124 6 7 8 9 10 6 H 0.000000 7 C 3.982299 0.000000 8 H 4.789680 1.087721 0.000000 9 C 3.408497 1.461837 2.184172 0.000000 10 H 3.977675 2.184169 2.454078 1.087721 0.000000 11 H 2.878143 3.442364 4.300953 2.127419 2.490587 12 H 4.776849 2.127420 2.490586 3.442363 4.300953 13 C 2.857973 2.918968 4.004902 2.502779 3.500167 14 H 3.812954 3.648590 4.705859 3.163977 4.074639 15 H 2.261945 3.747485 4.812537 3.271064 4.188936 16 C 3.556239 2.502774 3.500161 2.918956 4.004890 17 H 4.592542 3.163857 4.074528 3.648403 4.705641 18 H 3.428539 3.271154 4.189015 3.747625 4.812706 19 C 3.258682 3.340374 3.347351 3.340775 3.348061 20 H 3.915819 2.932533 2.692570 2.932986 2.693432 21 H 3.878720 4.414700 4.327649 4.415067 4.328316 22 O 3.322128 3.008069 3.099366 3.530303 3.916447 23 O 2.064627 3.529739 3.915630 3.008159 3.099637 11 12 13 14 15 11 H 0.000000 12 H 5.010101 0.000000 13 C 2.194749 3.542651 0.000000 14 H 2.533785 4.211281 1.112399 0.000000 15 H 2.491275 4.203145 1.108308 1.764018 0.000000 16 C 3.542653 2.194755 1.543572 2.173281 2.181592 17 H 4.211119 2.533872 2.173285 2.258222 2.877151 18 H 4.203310 2.491214 2.181587 2.876992 2.287543 19 C 4.425876 4.424860 4.721766 5.771341 4.830352 20 H 4.354030 4.353002 4.831863 5.791252 5.164304 21 H 5.346791 5.345775 5.719675 6.784483 5.709502 22 O 4.802696 3.370971 4.402089 5.487340 4.519020 23 O 3.371943 4.801797 3.971804 4.983976 3.883567 16 17 18 19 20 16 C 0.000000 17 H 1.112401 0.000000 18 H 1.108307 1.764018 0.000000 19 C 4.721570 5.771045 4.830284 0.000000 20 H 4.831644 5.790884 5.164207 1.096982 0.000000 21 H 5.719490 6.784206 5.709448 1.097686 1.866776 22 O 3.971630 4.983685 3.883481 1.457600 2.083238 23 O 4.401916 5.487146 4.519003 1.457600 2.083236 21 22 23 21 H 0.000000 22 O 2.081551 0.000000 23 O 2.081550 2.334255 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): 1.8241280 0.9627775 0.9057355 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 373.6870668406 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000289 0.000000 0.000165 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.490313802838E-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=3.89D-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=9.65D-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 -0.003951533 -0.000004751 -0.002839772 2 6 0.003716683 0.000143207 0.002400311 3 6 0.003713499 -0.000142657 0.002397879 4 6 -0.003951452 0.000004885 -0.002839580 5 1 -0.000377564 -0.000000179 -0.000282675 6 1 -0.000377656 0.000000214 -0.000282743 7 6 0.001246170 0.000029542 0.000541216 8 1 0.000072058 -0.000001510 0.000022328 9 6 0.001244279 -0.000029349 0.000540108 10 1 0.000071766 0.000001536 0.000022142 11 1 0.000534601 -0.000000283 0.000360682 12 1 0.000535091 0.000000331 0.000361049 13 6 0.001689418 -0.000007364 0.000814125 14 1 0.000146049 -0.000006821 -0.000184298 15 1 -0.000102226 0.000025154 0.000151019 16 6 0.001691030 0.000007641 0.000814834 17 1 0.000146296 0.000006893 -0.000184276 18 1 -0.000102099 -0.000025218 0.000151056 19 6 -0.000641409 -0.000000523 0.000485751 20 1 0.000156683 0.000000097 -0.000019766 21 1 -0.000091987 -0.000000196 0.000253353 22 8 -0.002684799 -0.000021037 -0.001342529 23 8 -0.002682899 0.000020388 -0.001340214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003951533 RMS 0.001304719 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 = 0.000000174 at pt 68 Maximum DWI gradient std dev = 0.003943907 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.15641 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867509 0.673170 -1.210984 2 6 0 1.314579 1.419932 0.500170 3 6 0 1.315597 -1.420047 0.498949 4 6 0 -0.867247 -0.672366 -1.211484 5 1 0 -0.358828 1.451609 -1.734723 6 1 0 -0.358241 -1.450218 -1.735780 7 6 0 0.669613 0.730258 1.454046 8 1 0 0.085709 1.225759 2.226507 9 6 0 0.670157 -0.731655 1.453429 10 1 0 0.086653 -1.228237 2.225499 11 1 0 1.268652 -2.506276 0.444661 12 1 0 1.266812 2.506170 0.446782 13 6 0 2.177444 -0.771056 -0.544389 14 1 0 3.219328 -1.128728 -0.390762 15 1 0 1.887744 -1.141935 -1.548001 16 6 0 2.176998 0.772454 -0.543636 17 1 0 3.218642 1.130583 -0.389438 18 1 0 1.887298 1.144139 -1.546949 19 6 0 -2.402950 -0.000475 0.346720 20 1 0 -2.167789 -0.000841 1.418245 21 1 0 -3.467175 -0.000573 0.077819 22 8 0 -1.777671 1.166978 -0.262257 23 8 0 -1.777234 -1.167231 -0.263145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.871796 0.000000 3 C 3.474390 2.839980 0.000000 4 C 1.345536 3.473879 2.872180 0.000000 5 H 1.067252 2.792140 4.004922 2.245782 0.000000 6 H 2.245783 4.004443 2.792250 1.067252 2.901828 7 C 3.077075 1.342204 2.439942 3.381470 3.427286 8 H 3.609754 2.127925 3.390777 4.041137 3.992488 9 C 3.381871 2.439940 1.342203 3.077156 3.998721 10 H 4.041682 3.390776 2.127926 3.609954 4.802436 11 H 4.172915 3.926869 1.088597 3.266206 4.802422 12 H 3.265487 1.088598 3.926867 4.172187 2.917836 13 C 3.435386 2.576057 1.500842 3.118477 3.576285 14 H 4.541128 3.304164 2.121472 4.193083 4.611678 15 H 3.316565 3.329668 2.143526 2.814909 3.436339 16 C 3.118370 1.500842 2.576055 3.435251 2.882768 17 H 4.192946 2.121457 3.304016 4.541021 3.835511 18 H 2.814897 2.143540 3.329803 3.316586 2.274836 19 C 2.288628 3.982603 3.983209 2.288628 3.258740 20 H 3.009628 3.871479 3.872109 3.009623 3.914480 21 H 2.978792 5.006135 5.006713 2.978797 3.880201 22 O 1.404395 3.194885 4.103711 2.261214 2.064530 23 O 2.261211 4.103093 3.195358 1.404391 3.322009 6 7 8 9 10 6 H 0.000000 7 C 3.998243 0.000000 8 H 4.801840 1.087732 0.000000 9 C 3.427097 1.461913 2.184192 0.000000 10 H 3.992360 2.184190 2.453997 1.087733 0.000000 11 H 2.918280 3.442797 4.301443 2.127226 2.490359 12 H 4.801811 2.127227 2.490357 3.442796 4.301443 13 C 2.882772 2.919117 4.005058 2.502948 3.500386 14 H 3.835549 3.655160 4.713096 3.171275 4.082692 15 H 2.274807 3.741823 4.806268 3.264879 4.182186 16 C 3.576159 2.502943 3.500381 2.919107 4.005049 17 H 4.611645 3.171158 4.082584 3.654978 4.712885 18 H 3.436392 3.264969 4.182266 3.741965 4.806438 19 C 3.258741 3.346757 3.351220 3.347150 3.351915 20 H 3.914464 2.930296 2.689998 2.930745 2.690849 21 H 3.880217 4.420535 4.329404 4.420894 4.330056 22 O 3.322013 3.020864 3.109595 3.541221 3.924498 23 O 2.064528 3.540659 3.923688 3.020940 3.109847 11 12 13 14 15 11 H 0.000000 12 H 5.012447 0.000000 13 C 2.194337 3.542863 0.000000 14 H 2.529962 4.210259 1.112229 0.000000 15 H 2.493071 4.203973 1.108474 1.764226 0.000000 16 C 3.542865 2.194342 1.543510 2.173549 2.181124 17 H 4.210098 2.530048 2.173553 2.259311 2.877134 18 H 4.204136 2.493009 2.181119 2.876977 2.286074 19 C 4.446266 4.445272 4.729470 5.781595 4.827313 20 H 4.362819 4.361804 4.829722 5.793588 5.152481 21 H 5.370398 5.369407 5.730839 6.797178 5.711493 22 O 4.824169 3.400742 4.413446 5.500616 4.518792 23 O 3.401683 4.823286 3.984411 4.998340 3.883756 16 17 18 19 20 16 C 0.000000 17 H 1.112231 0.000000 18 H 1.108472 1.764226 0.000000 19 C 4.729278 5.781308 4.827250 0.000000 20 H 4.829507 5.793227 5.152386 1.097026 0.000000 21 H 5.730660 6.796910 5.711446 1.097672 1.866855 22 O 3.984247 4.998064 3.883677 1.457660 2.083286 23 O 4.413276 5.500425 4.518780 1.457661 2.083284 21 22 23 21 H 0.000000 22 O 2.081646 0.000000 23 O 2.081646 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): 1.8194310 0.9550114 0.8998870 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 373.1734081854 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000312 0.000000 0.000188 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498345254780E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=4.18D-07 Max=4.48D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 53 RMS=9.32D-08 Max=8.66D-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 -0.003535693 -0.000003239 -0.002478491 2 6 0.003244592 0.000098033 0.002057791 3 6 0.003241798 -0.000097577 0.002055714 4 6 -0.003535606 0.000003314 -0.002478316 5 1 -0.000343195 -0.000000652 -0.000252602 6 1 -0.000343263 0.000000679 -0.000252645 7 6 0.001274936 0.000022059 0.000562157 8 1 0.000083419 -0.000001278 0.000030490 9 6 0.001273302 -0.000021801 0.000561188 10 1 0.000083166 0.000001310 0.000030328 11 1 0.000452333 0.000004677 0.000302524 12 1 0.000452770 -0.000004647 0.000302838 13 6 0.001591944 -0.000006611 0.000770952 14 1 0.000133946 -0.000005833 -0.000141006 15 1 -0.000065610 0.000020850 0.000135270 16 6 0.001593373 0.000006825 0.000771626 17 1 0.000134163 0.000005877 -0.000140969 18 1 -0.000065484 -0.000020889 0.000135309 19 6 -0.000586730 -0.000000466 0.000442497 20 1 0.000153668 0.000000087 -0.000026922 21 1 -0.000080442 -0.000000174 0.000244037 22 8 -0.002579493 -0.000017207 -0.001316822 23 8 -0.002577893 0.000016663 -0.001314949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535693 RMS 0.001176039 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 = 0.000000158 at pt 45 Maximum DWI gradient std dev = 0.003872949 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.41424 # 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 -0.881134 0.673150 -1.220481 2 6 0 1.326958 1.420245 0.507902 3 6 0 1.327966 -1.420358 0.506673 4 6 0 -0.880871 -0.672345 -1.220981 5 1 0 -0.374481 1.451555 -1.746183 6 1 0 -0.373897 -1.450163 -1.747242 7 6 0 0.674800 0.730284 1.456438 8 1 0 0.089935 1.225718 2.228228 9 6 0 0.675338 -0.731680 1.455818 10 1 0 0.090868 -1.228195 2.227213 11 1 0 1.288770 -2.507175 0.457941 12 1 0 1.286950 2.507073 0.460077 13 6 0 2.183707 -0.771028 -0.541304 14 1 0 3.226508 -1.129239 -0.396547 15 1 0 1.885067 -1.141263 -1.542696 16 6 0 2.183266 0.772427 -0.540549 17 1 0 3.225832 1.131096 -0.395220 18 1 0 1.884626 1.143466 -1.541642 19 6 0 -2.405245 -0.000477 0.348435 20 1 0 -2.160269 -0.000838 1.417817 21 1 0 -3.471836 -0.000581 0.089185 22 8 0 -1.785386 1.166963 -0.266222 23 8 0 -1.784945 -1.167217 -0.267105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.901919 0.000000 3 C 3.499422 2.840604 0.000000 4 C 1.345495 3.498925 2.902287 0.000000 5 H 1.067227 2.824319 4.027601 2.245711 0.000000 6 H 2.245712 4.027136 2.824422 1.067228 2.901719 7 C 3.096788 1.342043 2.440070 3.399420 3.446448 8 H 3.625176 2.127813 3.390898 4.054892 4.007821 9 C 3.399813 2.440069 1.342042 3.096863 4.015152 10 H 4.055427 3.390897 2.127815 3.625366 4.815130 11 H 4.200006 3.927923 1.088614 3.300413 4.826605 12 H 3.299718 1.088615 3.927921 4.199298 2.956697 13 C 3.455456 2.576146 1.500726 3.140595 3.596656 14 H 4.560723 3.305478 2.122503 4.214144 4.631322 15 H 3.323820 3.328327 2.142001 2.823791 3.445238 16 C 3.140495 1.500726 2.576144 3.455327 2.908064 17 H 4.214017 2.122488 3.305332 4.560624 3.858763 18 H 2.823786 2.142015 3.328461 3.323848 2.289175 19 C 2.288709 3.996651 3.997244 2.288709 3.258807 20 H 3.008499 3.874039 3.874662 3.008494 3.912720 21 H 2.980080 5.022201 5.022764 2.980084 3.882123 22 O 1.404327 3.217158 4.121232 2.261142 2.064444 23 O 2.261139 4.120623 3.217611 1.404324 3.321904 6 7 8 9 10 6 H 0.000000 7 C 4.014684 0.000000 8 H 4.814545 1.087741 0.000000 9 C 3.446260 1.461965 2.184198 0.000000 10 H 4.007688 2.184195 2.453912 1.087741 0.000000 11 H 2.957122 3.443123 4.301814 2.127073 2.490197 12 H 4.826012 2.127073 2.490195 3.443122 4.301814 13 C 2.908066 2.919198 4.005144 2.503043 3.500523 14 H 3.858794 3.660955 4.719465 3.177700 4.089761 15 H 2.289143 3.736608 4.800517 3.259185 4.175993 16 C 3.596539 2.503039 3.500518 2.919189 4.005136 17 H 4.631297 3.177586 4.089655 3.660778 4.719258 18 H 3.445303 3.259277 4.176074 3.736752 4.800688 19 C 3.258808 3.353857 3.356054 3.354242 3.356735 20 H 3.912706 2.928079 2.687866 2.928522 2.688707 21 H 3.882136 4.426978 4.331920 4.427329 4.332558 22 O 3.321908 3.034923 3.121307 3.553228 3.933741 23 O 2.064442 3.552669 3.932938 3.034987 3.121540 11 12 13 14 15 11 H 0.000000 12 H 5.014248 0.000000 13 C 2.193994 3.543004 0.000000 14 H 2.526596 4.209329 1.112072 0.000000 15 H 2.494762 4.204664 1.108623 1.764446 0.000000 16 C 3.543006 2.193999 1.543455 2.173804 2.180695 17 H 4.209169 2.526679 2.173807 2.260335 2.877146 18 H 4.204825 2.494698 2.180690 2.876990 2.284729 19 C 4.465565 4.464591 4.737495 5.791869 4.825406 20 H 4.370236 4.369233 4.827160 5.795047 5.141007 21 H 5.392807 5.391840 5.742497 6.810111 5.714945 22 O 4.845011 3.429672 4.425514 5.514400 4.519902 23 O 3.430583 4.844145 3.997793 5.013268 3.885458 16 17 18 19 20 16 C 0.000000 17 H 1.112074 0.000000 18 H 1.108622 1.764446 0.000000 19 C 4.737310 5.791589 4.825349 0.000000 20 H 4.826948 5.794692 5.140915 1.097083 0.000000 21 H 5.742324 6.809853 5.714904 1.097647 1.866942 22 O 3.997638 5.013006 3.885387 1.457719 2.083335 23 O 4.425346 5.514212 4.519895 1.457719 2.083332 21 22 23 21 H 0.000000 22 O 2.081727 0.000000 23 O 2.081727 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): 1.8148892 0.9471400 0.8939066 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 372.6545253583 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000335 0.000000 0.000209 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505537299101E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=5.77D-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=9.03D-08 Max=8.37D-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 -0.003163972 -0.000002292 -0.002166072 2 6 0.002825276 0.000066134 0.001756689 3 6 0.002822820 -0.000065748 0.001754907 4 6 -0.003163881 0.000002320 -0.002165913 5 1 -0.000310488 -0.000000992 -0.000224516 6 1 -0.000310534 0.000001014 -0.000224540 7 6 0.001285736 0.000015893 0.000578587 8 1 0.000091672 -0.000001149 0.000037219 9 6 0.001284330 -0.000015595 0.000577748 10 1 0.000091457 0.000001183 0.000037081 11 1 0.000379951 0.000006786 0.000251164 12 1 0.000380338 -0.000006769 0.000251434 13 6 0.001494779 -0.000005616 0.000726913 14 1 0.000123627 -0.000004971 -0.000104212 15 1 -0.000035145 0.000017041 0.000119852 16 6 0.001496058 0.000005784 0.000727550 17 1 0.000123816 0.000004989 -0.000104167 18 1 -0.000035025 -0.000017058 0.000119891 19 6 -0.000540337 -0.000000413 0.000396155 20 1 0.000147332 0.000000078 -0.000033764 21 1 -0.000069083 -0.000000155 0.000231837 22 8 -0.002460023 -0.000014849 -0.001272669 23 8 -0.002458704 0.000014387 -0.001271172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163972 RMS 0.001061219 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 = 0.000000142 at pt 45 Maximum DWI gradient std dev = 0.003797672 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 5.67206 # 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 -0.894733 0.673134 -1.229746 2 6 0 1.338965 1.420474 0.515256 3 6 0 1.339962 -1.420586 0.514019 4 6 0 -0.894470 -0.672329 -1.230245 5 1 0 -0.390236 1.451496 -1.757540 6 1 0 -0.389654 -1.450103 -1.758600 7 6 0 0.680604 0.730302 1.459149 8 1 0 0.095032 1.225672 2.230452 9 6 0 0.681136 -0.731697 1.458525 10 1 0 0.095954 -1.228147 2.229430 11 1 0 1.307573 -2.507850 0.470196 12 1 0 1.305772 2.507751 0.472346 13 6 0 2.190257 -0.771002 -0.538072 14 1 0 3.233802 -1.129711 -0.401214 15 1 0 1.883609 -1.140651 -1.537407 16 6 0 2.189821 0.772402 -0.537314 17 1 0 3.233136 1.131569 -0.399884 18 1 0 1.883175 1.142854 -1.536350 19 6 0 -2.407609 -0.000479 0.350130 20 1 0 -2.152269 -0.000834 1.417153 21 1 0 -3.476599 -0.000589 0.101107 22 8 0 -1.793554 1.166954 -0.270473 23 8 0 -1.793109 -1.167210 -0.271351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.931374 0.000000 3 C 3.523952 2.841061 0.000000 4 C 1.345463 3.523468 2.931728 0.000000 5 H 1.067207 2.855993 4.049990 2.245645 0.000000 6 H 2.245646 4.049538 2.856089 1.067207 2.901599 7 C 3.116908 1.341906 2.440152 3.417758 3.466108 8 H 3.641141 2.127725 3.390969 4.069146 4.023749 9 C 3.418145 2.440151 1.341906 3.116976 4.032027 10 H 4.069672 3.390968 2.127727 3.641321 4.828332 11 H 4.225945 3.928708 1.088629 3.333111 4.849926 12 H 3.332440 1.088629 3.928707 4.225256 2.994079 13 C 3.475788 2.576193 1.500619 3.162970 3.617395 14 H 4.580558 3.306625 2.123415 4.235460 4.651441 15 H 3.332214 3.327074 2.140622 2.833971 3.455149 16 C 3.162877 1.500619 2.576191 3.475666 2.933738 17 H 4.235343 2.123400 3.306482 4.580466 3.882577 18 H 2.833975 2.140636 3.327209 3.332251 2.304904 19 C 2.288790 4.010386 4.010967 2.288790 3.258879 20 H 3.006943 3.875855 3.876470 3.006938 3.910587 21 H 2.981796 5.037916 5.038467 2.981799 3.884424 22 O 1.404259 3.239494 4.138805 2.261079 2.064372 23 O 2.261076 4.138206 3.239929 1.404257 3.321810 6 7 8 9 10 6 H 0.000000 7 C 4.031567 0.000000 8 H 4.827757 1.087747 0.000000 9 C 3.465919 1.461999 2.184189 0.000000 10 H 4.023613 2.184187 2.453820 1.087747 0.000000 11 H 2.994485 3.443363 4.302086 2.126955 2.490093 12 H 4.849350 2.126956 2.490091 3.443362 4.302086 13 C 2.933736 2.919223 4.005172 2.503077 3.500593 14 H 3.882600 3.665982 4.724974 3.183261 4.095860 15 H 2.304867 3.731894 4.795336 3.254043 4.170422 16 C 3.617287 2.503073 3.500589 2.919216 4.005165 17 H 4.651424 3.183149 4.095756 3.665808 4.724771 18 H 3.455224 3.254135 4.170504 3.732039 4.795509 19 C 3.258880 3.361700 3.361886 3.362078 3.362554 20 H 3.910575 2.926003 2.686287 2.926440 2.687117 21 H 3.884435 4.434052 4.335248 4.434395 4.335873 22 O 3.321814 3.050199 3.134459 3.566286 3.944143 23 O 2.064370 3.565731 3.943347 3.050251 3.134674 11 12 13 14 15 11 H 0.000000 12 H 5.015602 0.000000 13 C 2.193712 3.543090 0.000000 14 H 2.523684 4.208508 1.111930 0.000000 15 H 2.496300 4.205216 1.108757 1.764674 0.000000 16 C 3.543091 2.193717 1.543405 2.174041 2.180304 17 H 4.208349 2.523766 2.174045 2.261281 2.877180 18 H 4.205376 2.496236 2.180299 2.877027 2.283506 19 C 4.483738 4.482784 4.745839 5.802173 4.824660 20 H 4.376341 4.375352 4.824271 5.795738 5.130001 21 H 5.413953 5.413008 5.754593 6.823249 5.719816 22 O 4.865158 3.457649 4.438247 5.528659 4.522354 23 O 3.458531 4.864307 4.011898 5.028728 3.888683 16 17 18 19 20 16 C 0.000000 17 H 1.111932 0.000000 18 H 1.108756 1.764674 0.000000 19 C 4.745658 5.801901 4.824608 0.000000 20 H 4.824063 5.795390 5.129913 1.097149 0.000000 21 H 5.754426 6.822999 5.719782 1.097612 1.867037 22 O 4.011752 5.028480 3.888619 1.457776 2.083383 23 O 4.438081 5.528475 4.522353 1.457776 2.083380 21 22 23 21 H 0.000000 22 O 2.081794 0.000000 23 O 2.081794 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): 1.8104907 0.9391853 0.8878101 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 372.1311663116 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000357 0.000000 0.000228 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511986040715E-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=3.90D-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=8.10D-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=2.81D-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 -0.002832242 -0.000001710 -0.001896215 2 6 0.002456647 0.000044045 0.001495316 3 6 0.002454484 -0.000043714 0.001493781 4 6 -0.002832135 0.000001703 -0.001896058 5 1 -0.000279865 -0.000001226 -0.000198780 6 1 -0.000279893 0.000001242 -0.000198790 7 6 0.001278896 0.000010876 0.000588655 8 1 0.000097042 -0.000001062 0.000042427 9 6 0.001277690 -0.000010560 0.000587932 10 1 0.000096860 0.000001096 0.000042310 11 1 0.000317391 0.000007005 0.000206730 12 1 0.000317731 -0.000006996 0.000206961 13 6 0.001397938 -0.000004497 0.000681642 14 1 0.000114566 -0.000004227 -0.000073781 15 1 -0.000010635 0.000013711 0.000105203 16 6 0.001399082 0.000004630 0.000682237 17 1 0.000114733 0.000004228 -0.000073730 18 1 -0.000010520 -0.000013711 0.000105243 19 6 -0.000501782 -0.000000364 0.000347386 20 1 0.000138124 0.000000070 -0.000039962 21 1 -0.000058291 -0.000000137 0.000217098 22 8 -0.002328442 -0.000013684 -0.001213391 23 8 -0.002327377 0.000013281 -0.001212213 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832242 RMS 0.000958530 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 = 0.000000128 at pt 45 Maximum DWI gradient std dev = 0.003777984 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 5.92989 # 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 -0.908292 0.673121 -1.238788 2 6 0 1.350584 1.420639 0.522228 3 6 0 1.351571 -1.420749 0.520984 4 6 0 -0.908029 -0.672317 -1.239285 5 1 0 -0.406025 1.451433 -1.768743 6 1 0 -0.405444 -1.450040 -1.769804 7 6 0 0.687002 0.730313 1.462182 8 1 0 0.100967 1.225622 2.233179 9 6 0 0.687528 -0.731707 1.461554 10 1 0 0.101879 -1.228095 2.232150 11 1 0 1.325042 -2.508347 0.481404 12 1 0 1.323259 2.508251 0.483568 13 6 0 2.197069 -0.770980 -0.534711 14 1 0 3.241211 -1.130143 -0.404794 15 1 0 1.883337 -1.140101 -1.532172 16 6 0 2.196638 0.772381 -0.533950 17 1 0 3.240554 1.132000 -0.403460 18 1 0 1.882910 1.142304 -1.531113 19 6 0 -2.410065 -0.000481 0.351763 20 1 0 -2.143946 -0.000831 1.416226 21 1 0 -3.481440 -0.000597 0.113416 22 8 0 -1.802126 1.166948 -0.274965 23 8 0 -1.801677 -1.167205 -0.275839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.960149 0.000000 3 C 3.547967 2.841388 0.000000 4 C 1.345438 3.547495 2.960488 0.000000 5 H 1.067190 2.887070 4.072029 2.245583 0.000000 6 H 2.245584 4.071589 2.887156 1.067190 2.901473 7 C 3.137431 1.341792 2.440199 3.436483 3.486201 8 H 3.657651 2.127658 3.391002 4.083901 4.040224 9 C 3.436864 2.440198 1.341791 3.137493 4.049293 10 H 4.084419 3.391001 2.127659 3.657822 4.842002 11 H 4.250716 3.929281 1.088641 3.364281 4.872331 12 H 3.363634 1.088642 3.929280 4.250044 3.029883 13 C 3.496344 2.576208 1.500519 3.185559 3.638413 14 H 4.600618 3.307616 2.124207 4.257014 4.671961 15 H 3.341713 3.325924 2.139390 2.845405 3.466005 16 C 3.185474 1.500519 2.576207 3.496227 2.959676 17 H 4.256908 2.124193 3.307474 4.600532 3.906862 18 H 2.845417 2.139404 3.326058 3.341759 2.321907 19 C 2.288867 4.023819 4.024388 2.288867 3.258953 20 H 3.005021 3.877054 3.877662 3.005017 3.908128 21 H 2.983864 5.053266 5.053804 2.983866 3.887041 22 O 1.404193 3.261818 4.156382 2.261022 2.064316 23 O 2.261019 4.155791 3.262236 1.404190 3.321727 6 7 8 9 10 6 H 0.000000 7 C 4.048841 0.000000 8 H 4.841434 1.087751 0.000000 9 C 3.486010 1.462020 2.184169 0.000000 10 H 4.040083 2.184166 2.453717 1.087752 0.000000 11 H 3.030270 3.443536 4.302278 2.126868 2.490037 12 H 4.871772 2.126869 2.490034 3.443535 4.302277 13 C 2.959670 2.919206 4.005156 2.503064 3.500613 14 H 3.906876 3.670269 4.729657 3.187993 4.101033 15 H 2.321863 3.727710 4.790757 3.249484 4.165508 16 C 3.638313 2.503061 3.500609 2.919200 4.005150 17 H 4.671951 3.187883 4.100931 3.670098 4.729458 18 H 3.466091 3.249576 4.165591 3.727856 4.790930 19 C 3.258953 3.370299 3.368729 3.370669 3.369385 20 H 3.908118 2.924201 2.685374 2.924634 2.686194 21 H 3.887050 4.441769 4.339430 4.442105 4.340042 22 O 3.321730 3.066608 3.148966 3.580330 3.955640 23 O 2.064314 3.579779 3.954851 3.066650 3.149166 11 12 13 14 15 11 H 0.000000 12 H 5.016598 0.000000 13 C 2.193482 3.543133 0.000000 14 H 2.521209 4.207806 1.111804 0.000000 15 H 2.497655 4.205635 1.108876 1.764909 0.000000 16 C 3.543134 2.193486 1.543361 2.174260 2.179952 17 H 4.207647 2.521290 2.174264 2.262143 2.877233 18 H 4.205793 2.497590 2.179947 2.877080 2.282405 19 C 4.500803 4.499868 4.754491 5.812524 4.825065 20 H 4.381257 4.380280 4.821172 5.795807 5.119570 21 H 5.433829 5.432906 5.767064 6.836553 5.726017 22 O 4.884574 3.484609 4.451583 5.543350 4.526111 23 O 3.485463 4.883739 4.026658 5.044673 3.893384 16 17 18 19 20 16 C 0.000000 17 H 1.111806 0.000000 18 H 1.108875 1.764909 0.000000 19 C 4.754316 5.812260 4.825020 0.000000 20 H 4.820966 5.795464 5.119486 1.097224 0.000000 21 H 5.766902 6.836311 5.725989 1.097568 1.867139 22 O 4.026521 5.044438 3.893328 1.457830 2.083429 23 O 4.451420 5.543169 4.526116 1.457830 2.083426 21 22 23 21 H 0.000000 22 O 2.081850 0.000000 23 O 2.081850 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): 1.8062255 0.9311716 0.8816161 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 371.6042540302 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000377 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517776375751E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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=8.53D-08 Max=7.85D-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 -0.002536366 -0.000001354 -0.001663076 2 6 0.002135803 0.000029066 0.001271365 3 6 0.002133899 -0.000028779 0.001270040 4 6 -0.002536264 0.000001321 -0.001662938 5 1 -0.000251573 -0.000001372 -0.000175549 6 1 -0.000251587 0.000001384 -0.000175547 7 6 0.001255556 0.000006921 0.000591020 8 1 0.000099789 -0.000000993 0.000046075 9 6 0.001254522 -0.000006601 0.000590403 10 1 0.000099638 0.000001027 0.000045979 11 1 0.000264260 0.000006159 0.000169071 12 1 0.000264558 -0.000006154 0.000169270 13 6 0.001301516 -0.000003384 0.000635163 14 1 0.000106314 -0.000003575 -0.000049381 15 1 0.000008295 0.000010887 0.000091686 16 6 0.001302549 0.000003494 0.000635719 17 1 0.000106463 0.000003558 -0.000049328 18 1 0.000008403 -0.000010871 0.000091727 19 6 -0.000470351 -0.000000323 0.000297183 20 1 0.000126623 0.000000065 -0.000045196 21 1 -0.000048435 -0.000000122 0.000200301 22 8 -0.002187230 -0.000013356 -0.001142455 23 8 -0.002186382 0.000013002 -0.001141531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536366 RMS 0.000866333 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 = 0.000000115 at pt 45 Maximum DWI gradient std dev = 0.003864031 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 6.18772 # 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 -0.921802 0.673112 -1.247616 2 6 0 1.361820 1.420754 0.528829 3 6 0 1.362796 -1.420863 0.527579 4 6 0 -0.921537 -0.672307 -1.248113 5 1 0 -0.421794 1.451367 -1.779760 6 1 0 -0.421213 -1.449973 -1.780822 7 6 0 0.693956 0.730319 1.465527 8 1 0 0.107687 1.225566 2.236390 9 6 0 0.694477 -0.731711 1.464896 10 1 0 0.108589 -1.228037 2.235355 11 1 0 1.341219 -2.508707 0.491595 12 1 0 1.339454 2.508613 0.493771 13 6 0 2.204110 -0.770961 -0.531242 14 1 0 3.248728 -1.130531 -0.407356 15 1 0 1.884176 -1.139608 -1.527024 16 6 0 2.203686 0.772361 -0.530478 17 1 0 3.248080 1.132387 -0.406018 18 1 0 1.883756 1.141814 -1.525961 19 6 0 -2.412636 -0.000482 0.353294 20 1 0 -2.135478 -0.000827 1.415021 21 1 0 -3.486342 -0.000605 0.125922 22 8 0 -1.811042 1.166944 -0.279649 23 8 0 -1.810590 -1.167202 -0.280520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.988253 0.000000 3 C 3.571475 2.841617 0.000000 4 C 1.345419 3.571015 2.988578 0.000000 5 H 1.067176 2.917499 4.093687 2.245525 0.000000 6 H 2.245526 4.093259 2.917576 1.067177 2.901340 7 C 3.158338 1.341695 2.440221 3.455579 3.506665 8 H 3.674691 2.127607 3.391006 4.099145 4.057191 9 C 3.455953 2.440220 1.341695 3.158394 4.066902 10 H 4.099654 3.391005 2.127609 3.674854 4.856095 11 H 4.274352 3.929691 1.088653 3.393967 4.893817 12 H 3.393342 1.088653 3.929690 4.273698 3.064100 13 C 3.517082 2.576202 1.500428 3.208319 3.659633 14 H 4.620875 3.308462 2.124884 4.278780 4.692806 15 H 3.352243 3.324882 2.138302 2.858005 3.477719 16 C 3.208241 1.500427 2.576201 3.516971 2.985783 17 H 4.278684 2.124870 3.308320 4.620796 3.931526 18 H 2.858026 2.138315 3.325017 3.352299 2.340043 19 C 2.288937 4.036985 4.037542 2.288937 3.259024 20 H 3.002805 3.877799 3.878399 3.002802 3.905407 21 H 2.986196 5.068261 5.068787 2.986198 3.889897 22 O 1.404129 3.284069 4.173920 2.260970 2.064277 23 O 2.260968 4.173338 3.284471 1.404127 3.321653 6 7 8 9 10 6 H 0.000000 7 C 4.066456 0.000000 8 H 4.855536 1.087755 0.000000 9 C 3.506473 1.462030 2.184138 0.000000 10 H 4.057046 2.184136 2.453604 1.087755 0.000000 11 H 3.064467 3.443658 4.302407 2.126806 2.490018 12 H 4.893273 2.126807 2.490016 3.443658 4.302406 13 C 2.985772 2.919160 4.005109 2.503018 3.500598 14 H 3.931529 3.673869 4.733574 3.191956 4.105351 15 H 2.339992 3.724059 4.786779 3.245513 4.161253 16 C 3.659539 2.503016 3.500595 2.919154 4.005104 17 H 4.692802 3.191848 4.105250 3.673700 4.733378 18 H 3.477815 3.245606 4.161337 3.724206 4.786953 19 C 3.259024 3.379653 3.376577 3.380016 3.377221 20 H 3.905398 2.922811 2.685233 2.923239 2.686043 21 H 3.889903 4.450133 4.344492 4.450463 4.345092 22 O 3.321656 3.084039 3.164713 3.595269 3.968143 23 O 2.064275 3.594722 3.967362 3.084072 3.164898 11 12 13 14 15 11 H 0.000000 12 H 5.017320 0.000000 13 C 2.193294 3.543146 0.000000 14 H 2.519141 4.207223 1.111695 0.000000 15 H 2.498811 4.205930 1.108982 1.765146 0.000000 16 C 3.543147 2.193297 1.543322 2.174459 2.179637 17 H 4.207065 2.519221 2.174463 2.262919 2.877299 18 H 4.206088 2.498745 2.179633 2.877147 2.281422 19 C 4.516829 4.515913 4.763443 5.822942 4.826573 20 H 4.385156 4.384192 4.817994 5.795426 5.109801 21 H 5.452488 5.451586 5.779840 6.849984 5.733413 22 O 4.903261 3.510538 4.465447 5.558415 4.531089 23 O 3.511367 4.902440 4.041991 5.061041 3.899466 16 17 18 19 20 16 C 0.000000 17 H 1.111697 0.000000 18 H 1.108980 1.765146 0.000000 19 C 4.763273 5.822685 4.826534 0.000000 20 H 4.817793 5.795089 5.109721 1.097306 0.000000 21 H 5.779684 6.849750 5.733393 1.097516 1.867246 22 O 4.041862 5.060819 3.899418 1.457881 2.083471 23 O 4.465288 5.558238 4.531101 1.457881 2.083469 21 22 23 21 H 0.000000 22 O 2.081895 0.000000 23 O 2.081895 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): 1.8020852 0.9231226 0.8753434 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 371.0747792145 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000395 0.000000 0.000255 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.522981885312E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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=7.61D-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 -0.002272381 -0.000001123 -0.001461411 2 6 0.001859004 0.000019111 0.001081803 3 6 0.001857324 -0.000018861 0.001080660 4 6 -0.002272278 0.000001072 -0.001461283 5 1 -0.000225718 -0.000001450 -0.000154809 6 1 -0.000225725 0.000001457 -0.000154803 7 6 0.001217545 0.000003949 0.000585074 8 1 0.000100220 -0.000000931 0.000048208 9 6 0.001216664 -0.000003636 0.000584550 10 1 0.000100093 0.000000964 0.000048129 11 1 0.000219897 0.000004877 0.000137806 12 1 0.000220158 -0.000004874 0.000137977 13 6 0.001205820 -0.000002396 0.000587823 14 1 0.000098532 -0.000003017 -0.000030501 15 1 0.000022164 0.000008539 0.000079541 16 6 0.001206755 0.000002490 0.000588344 17 1 0.000098664 0.000002990 -0.000030445 18 1 0.000022267 -0.000008512 0.000079580 19 6 -0.000445010 -0.000000281 0.000246823 20 1 0.000113458 0.000000058 -0.000049193 21 1 -0.000039800 -0.000000105 0.000182007 22 8 -0.002039158 -0.000013506 -0.001063298 23 8 -0.002038496 0.000013183 -0.001062581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002272381 RMS 0.000783140 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 = 0.000000103 at pt 45 Maximum DWI gradient std dev = 0.004067624 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 6.44556 # 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 -0.935255 0.673105 -1.256248 2 6 0 1.372695 1.420833 0.535085 3 6 0 1.373662 -1.420940 0.533828 4 6 0 -0.934990 -0.672300 -1.256744 5 1 0 -0.437510 1.451298 -1.790576 6 1 0 -0.436929 -1.449904 -1.791638 7 6 0 0.701417 0.730321 1.469167 8 1 0 0.115121 1.225506 2.240053 9 6 0 0.701934 -0.731712 1.468533 10 1 0 0.116015 -1.227974 2.239013 11 1 0 1.356197 -2.508964 0.500836 12 1 0 1.354449 2.508873 0.503024 13 6 0 2.211346 -0.770943 -0.527690 14 1 0 3.256343 -1.130877 -0.409006 15 1 0 1.886016 -1.139170 -1.521981 16 6 0 2.210927 0.772345 -0.526922 17 1 0 3.255704 1.132731 -0.407664 18 1 0 1.885604 1.141378 -1.520915 19 6 0 -2.415352 -0.000484 0.354683 20 1 0 -2.127050 -0.000824 1.413526 21 1 0 -3.491293 -0.000613 0.138428 22 8 0 -1.820242 1.166939 -0.284476 23 8 0 -1.819787 -1.167199 -0.285344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.015727 0.000000 3 C 3.594509 2.841774 0.000000 4 C 1.345405 3.594061 3.016038 0.000000 5 H 1.067166 2.947282 4.114967 2.245470 0.000000 6 H 2.245471 4.114549 2.947350 1.067167 2.901202 7 C 3.179600 1.341614 2.440225 3.475020 3.527448 8 H 3.692229 2.127571 3.390988 4.114849 4.074598 9 C 3.475388 2.440224 1.341614 3.179651 4.084808 10 H 4.115351 3.390987 2.127573 3.692384 4.870572 11 H 4.296935 3.929981 1.088664 3.422274 4.914430 12 H 3.421670 1.088664 3.929980 4.296298 3.096802 13 C 3.537961 2.576181 1.500344 3.231205 3.680988 14 H 4.641300 3.309178 2.125455 4.300724 4.713906 15 H 3.363707 3.323949 2.137347 2.871654 3.490192 16 C 3.231134 1.500344 2.576180 3.537857 3.011979 17 H 4.300638 2.125441 3.309037 4.641228 3.956483 18 H 2.871685 2.137360 3.324084 3.363773 2.359157 19 C 2.288997 4.049937 4.050484 2.288996 3.259090 20 H 3.000374 3.878271 3.878864 3.000371 3.902496 21 H 2.988703 5.082935 5.083449 2.988704 3.892904 22 O 1.404070 3.306205 4.191391 2.260923 2.064254 23 O 2.260922 4.190818 3.306591 1.404068 3.321587 6 7 8 9 10 6 H 0.000000 7 C 4.084368 0.000000 8 H 4.870021 1.087757 0.000000 9 C 3.527254 1.462033 2.184099 0.000000 10 H 4.074450 2.184097 2.453480 1.087758 0.000000 11 H 3.097150 3.443744 4.302488 2.126764 2.490029 12 H 4.913901 2.126764 2.490027 3.443743 4.302488 13 C 3.011962 2.919095 4.005042 2.502952 3.500562 14 H 3.956476 3.676851 4.736805 3.195229 4.108904 15 H 2.359098 3.720919 4.783373 3.242106 4.157627 16 C 3.680901 2.502950 3.500558 2.919090 4.005038 17 H 4.713908 3.195122 4.108804 3.676684 4.736610 18 H 3.490300 3.242199 4.157712 3.721067 4.783548 19 C 3.259090 3.389750 3.385405 3.390107 3.386037 20 H 3.902488 2.921969 2.685957 2.922392 2.686758 21 H 3.892909 4.459142 4.350450 4.459465 4.351039 22 O 3.321589 3.102364 3.181557 3.610994 3.981544 23 O 2.064253 3.610452 3.980770 3.102388 3.181729 11 12 13 14 15 11 H 0.000000 12 H 5.017837 0.000000 13 C 2.193140 3.543139 0.000000 14 H 2.517437 4.206754 1.111601 0.000000 15 H 2.499767 4.206118 1.109075 1.765384 0.000000 16 C 3.543139 2.193142 1.543288 2.174638 2.179357 17 H 4.206595 2.517516 2.174642 2.263609 2.877375 18 H 4.206275 2.499699 2.179353 2.877224 2.280549 19 C 4.531932 4.531035 4.772685 5.833449 4.829104 20 H 4.388254 4.387303 4.814882 5.794787 5.100758 21 H 5.470038 5.469156 5.792859 6.863510 5.741840 22 O 4.921253 3.535478 4.479759 5.573793 4.537169 23 O 3.536281 4.920447 4.057805 5.077766 3.906793 16 17 18 19 20 16 C 0.000000 17 H 1.111603 0.000000 18 H 1.109073 1.765384 0.000000 19 C 4.772521 5.833200 4.829072 0.000000 20 H 4.814683 5.794456 5.100682 1.097391 0.000000 21 H 5.792708 6.863283 5.741827 1.097458 1.867359 22 O 4.057685 5.077555 3.906754 1.457929 2.083509 23 O 4.479603 5.573621 4.537189 1.457928 2.083506 21 22 23 21 H 0.000000 22 O 2.081931 0.000000 23 O 2.081931 2.334137 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): 1.7980627 0.9150602 0.8690102 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 370.5436902872 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000409 0.000000 0.000263 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527665453628E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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=5.66D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.58D-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=8.12D-08 Max=7.39D-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 -0.002036539 -0.000000957 -0.001286535 2 6 0.001621860 0.000012617 0.000923042 3 6 0.001620388 -0.000012393 0.000922054 4 6 -0.002036446 0.000000889 -0.001286421 5 1 -0.000202283 -0.000001472 -0.000136437 6 1 -0.000202285 0.000001476 -0.000136428 7 6 0.001167133 0.000001843 0.000570961 8 1 0.000098672 -0.000000872 0.000048939 9 6 0.001166380 -0.000001544 0.000570515 10 1 0.000098566 0.000000903 0.000048874 11 1 0.000183405 0.000003577 0.000112339 12 1 0.000183633 -0.000003574 0.000112486 13 6 0.001111366 -0.000001604 0.000540178 14 1 0.000091013 -0.000002526 -0.000016485 15 1 0.000031611 0.000006638 0.000068871 16 6 0.001112215 0.000001683 0.000540661 17 1 0.000091131 0.000002493 -0.000016425 18 1 0.000031712 -0.000006601 0.000068909 19 6 -0.000424559 -0.000000245 0.000197654 20 1 0.000099306 0.000000052 -0.000051791 21 1 -0.000032563 -0.000000090 0.000162846 22 8 -0.001887113 -0.000013802 -0.000979176 23 8 -0.001886606 0.000013509 -0.000978629 ------------------------------------------------------------------- Cartesian Forces: Max 0.002036539 RMS 0.000707672 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 = 0.000000093 at pt 45 Maximum DWI gradient std dev = 0.004356829 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 6.70341 # 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 -0.948653 0.673099 -1.264698 2 6 0 1.383250 1.420886 0.541034 3 6 0 1.384207 -1.420992 0.539771 4 6 0 -0.948387 -0.672296 -1.265193 5 1 0 -0.453153 1.451228 -1.801190 6 1 0 -0.452572 -1.449834 -1.802251 7 6 0 0.709330 0.730321 1.473073 8 1 0 0.123191 1.225440 2.244123 9 6 0 0.709841 -0.731709 1.472437 10 1 0 0.124076 -1.227907 2.243078 11 1 0 1.370112 -2.509147 0.509231 12 1 0 1.368382 2.509058 0.511431 13 6 0 2.218740 -0.770928 -0.524077 14 1 0 3.264039 -1.131185 -0.409873 15 1 0 1.888720 -1.138783 -1.517052 16 6 0 2.218327 0.772330 -0.523307 17 1 0 3.263410 1.133036 -0.408525 18 1 0 1.888316 1.140994 -1.515983 19 6 0 -2.418242 -0.000486 0.355891 20 1 0 -2.118846 -0.000821 1.411740 21 1 0 -3.496293 -0.000620 0.150746 22 8 0 -1.829663 1.166932 -0.289398 23 8 0 -1.829206 -1.167193 -0.290264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.042634 0.000000 3 C 3.617120 2.841879 0.000000 4 C 1.345395 3.616684 3.042932 0.000000 5 H 1.067159 2.976459 4.135896 2.245418 0.000000 6 H 2.245419 4.135488 2.976517 1.067159 2.901062 7 C 3.201183 1.341546 2.440217 3.494777 3.548503 8 H 3.710223 2.127547 3.390956 4.130978 4.092396 9 C 3.495139 2.440217 1.341546 3.201229 4.102974 10 H 4.131472 3.390955 2.127549 3.710371 4.885392 11 H 4.318586 3.930184 1.088675 3.449354 4.934259 12 H 3.448772 1.088675 3.930183 4.317965 3.128132 13 C 3.558948 2.576152 1.500267 3.254178 3.702432 14 H 4.661860 3.309782 2.125931 4.322810 4.735202 15 H 3.375986 3.323120 2.136516 2.886212 3.503321 16 C 3.254115 1.500267 2.576150 3.558850 3.038205 17 H 4.322735 2.125917 3.309641 4.661795 3.981657 18 H 2.886254 2.136528 3.323255 3.376063 2.379089 19 C 2.289043 4.062748 4.063283 2.289043 3.259148 20 H 2.997806 3.878667 3.879252 2.997804 3.899474 21 H 2.991296 5.097347 5.097850 2.991297 3.895975 22 O 1.404015 3.328200 4.208779 2.260880 2.064248 23 O 2.260879 4.208216 3.328572 1.404013 3.321528 6 7 8 9 10 6 H 0.000000 7 C 4.102541 0.000000 8 H 4.884847 1.087759 0.000000 9 C 3.548307 1.462031 2.184054 0.000000 10 H 4.092244 2.184052 2.453347 1.087759 0.000000 11 H 3.128461 3.443803 4.302535 2.126736 2.490062 12 H 4.933743 2.126737 2.490059 3.443803 4.302534 13 C 3.038182 2.919020 4.004965 2.502875 3.500513 14 H 3.981639 3.679298 4.739441 3.197905 4.111796 15 H 2.379021 3.718247 4.780490 3.239214 4.154575 16 C 3.702352 2.502873 3.500510 2.919016 4.004961 17 H 4.735209 3.197799 4.111697 3.679131 4.739247 18 H 3.503441 3.239309 4.154659 3.718397 4.780667 19 C 3.259148 3.400571 3.395173 3.400921 3.395795 20 H 3.899467 2.921799 2.687621 2.922217 2.688413 21 H 3.895979 4.468791 4.357306 4.469107 4.357885 22 O 3.321530 3.121444 3.199342 3.627392 3.995720 23 O 2.064246 3.626855 3.994955 3.121461 3.199503 11 12 13 14 15 11 H 0.000000 12 H 5.018205 0.000000 13 C 2.193012 3.543119 0.000000 14 H 2.516047 4.206386 1.111520 0.000000 15 H 2.500536 4.206214 1.109157 1.765618 0.000000 16 C 3.543119 2.193015 1.543258 2.174799 2.179110 17 H 4.206227 2.516125 2.174802 2.264221 2.877457 18 H 4.206371 2.500468 2.179106 2.877306 2.279777 19 C 4.546264 4.545385 4.782210 5.844074 4.832552 20 H 4.390791 4.389853 4.811976 5.794088 5.092482 21 H 5.486631 5.485767 5.806063 6.877104 5.751116 22 O 4.938615 3.559511 4.494434 5.589423 4.544208 23 O 3.560290 4.937824 4.074011 5.094777 3.915200 16 17 18 19 20 16 C 0.000000 17 H 1.111522 0.000000 18 H 1.109156 1.765618 0.000000 19 C 4.782050 5.843832 4.832529 0.000000 20 H 4.811781 5.793762 5.092412 1.097477 0.000000 21 H 5.805918 6.876885 5.751112 1.097396 1.867476 22 O 4.073898 5.094578 3.915169 1.457973 2.083541 23 O 4.494283 5.589255 4.544237 1.457973 2.083539 21 22 23 21 H 0.000000 22 O 2.081961 0.000000 23 O 2.081961 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): 1.7941520 0.9070029 0.8626324 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 370.0118174163 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000419 0.000000 0.000267 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.531880480589E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-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=4.07D-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=7.94D-08 Max=7.18D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 8 RMS=1.55D-08 Max=1.55D-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 -0.001825377 -0.000000829 -0.001134384 2 6 0.001419543 0.000008426 0.000791064 3 6 0.001418254 -0.000008226 0.000790216 4 6 -0.001825301 0.000000752 -0.001134290 5 1 -0.000181164 -0.000001460 -0.000120243 6 1 -0.000181163 0.000001461 -0.000120233 7 6 0.001106850 0.000000469 0.000549492 8 1 0.000095502 -0.000000814 0.000048448 9 6 0.001106212 -0.000000189 0.000549115 10 1 0.000095415 0.000000843 0.000048396 11 1 0.000153754 0.000002478 0.000091941 12 1 0.000153952 -0.000002474 0.000092068 13 6 0.001018844 -0.000001031 0.000492896 14 1 0.000083661 -0.000002099 -0.000006580 15 1 0.000037354 0.000005138 0.000059659 16 6 0.001019623 0.000001102 0.000493350 17 1 0.000083768 0.000002059 -0.000006518 18 1 0.000037453 -0.000005095 0.000059693 19 6 -0.000407677 -0.000000212 0.000150977 20 1 0.000084818 0.000000046 -0.000052944 21 1 -0.000026775 -0.000000077 0.000143461 22 8 -0.001733960 -0.000013999 -0.000892999 23 8 -0.001733583 0.000013730 -0.000892585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825377 RMS 0.000638873 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 = 0.000000085 at pt 45 Maximum DWI gradient std dev = 0.004678931 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 6.96126 # 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 -0.961998 0.673096 -1.272986 2 6 0 1.393533 1.420921 0.546721 3 6 0 1.394481 -1.421025 0.545452 4 6 0 -0.961732 -0.672292 -1.273481 5 1 0 -0.468721 1.451157 -1.811611 6 1 0 -0.468140 -1.449763 -1.812672 7 6 0 0.717635 0.730319 1.477216 8 1 0 0.131812 1.225371 2.248550 9 6 0 0.718141 -0.731705 1.476576 10 1 0 0.132691 -1.227835 2.247501 11 1 0 1.383125 -2.509277 0.516904 12 1 0 1.381412 2.509190 0.519115 13 6 0 2.226258 -0.770915 -0.520428 14 1 0 3.271802 -1.131457 -0.410099 15 1 0 1.892143 -1.138440 -1.512237 16 6 0 2.225850 0.772317 -0.519654 17 1 0 3.271182 1.133304 -0.408746 18 1 0 1.891748 1.140655 -1.511164 19 6 0 -2.421336 -0.000487 0.356887 20 1 0 -2.111034 -0.000818 1.409673 21 1 0 -3.501349 -0.000627 0.162700 22 8 0 -1.839248 1.166922 -0.294371 23 8 0 -1.838790 -1.167185 -0.295235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.069056 0.000000 3 C 3.639375 2.841946 0.000000 4 C 1.345388 3.638950 3.069342 0.000000 5 H 1.067154 3.005102 4.156524 2.245369 0.000000 6 H 2.245370 4.156126 3.005150 1.067155 2.900920 7 C 3.223050 1.341488 2.440202 3.514815 3.569794 8 H 3.728625 2.127534 3.390913 4.147490 4.110538 9 C 3.515171 2.440201 1.341488 3.223092 4.121372 10 H 4.147977 3.390912 2.127536 3.728767 4.900518 11 H 4.339448 3.930325 1.088686 3.475392 4.953418 12 H 3.474830 1.088686 3.930325 4.338843 3.158276 13 C 3.580012 2.576117 1.500198 3.277209 3.723932 14 H 4.682526 3.310292 2.126326 4.345006 4.756642 15 H 3.388956 3.322385 2.135791 2.901534 3.517003 16 C 3.277153 1.500198 2.576116 3.579921 3.064423 17 H 4.344941 2.126312 3.310150 4.682468 4.006985 18 H 2.901587 2.135803 3.322521 3.389044 2.399686 19 C 2.289076 4.075496 4.076020 2.289075 3.259196 20 H 2.995181 3.879178 3.879756 2.995178 3.896421 21 H 2.993894 5.111570 5.112062 2.993894 3.899028 22 O 1.403966 3.350049 4.226083 2.260840 2.064256 23 O 2.260839 4.225529 3.350407 1.403964 3.321475 6 7 8 9 10 6 H 0.000000 7 C 4.120944 0.000000 8 H 4.899980 1.087760 0.000000 9 C 3.569597 1.462024 2.184004 0.000000 10 H 4.110383 2.184002 2.453207 1.087760 0.000000 11 H 3.158587 3.443844 4.302555 2.126720 2.490110 12 H 4.952916 2.126720 2.490108 3.443844 4.302555 13 C 3.064394 2.918942 4.004884 2.502794 3.500461 14 H 4.006956 3.681296 4.741581 3.200083 4.114140 15 H 2.399608 3.715986 4.778062 3.236775 4.152022 16 C 3.723858 2.502792 3.500458 2.918939 4.004881 17 H 4.756655 3.199977 4.114041 3.681129 4.741387 18 H 3.517136 3.236870 4.152107 3.716137 4.778241 19 C 3.259196 3.412089 3.405831 3.412433 3.406443 20 H 3.896415 2.922412 2.690281 2.922825 2.691064 21 H 3.899031 4.479069 4.365055 4.479380 4.365625 22 O 3.321478 3.141145 3.217910 3.644349 4.010551 23 O 2.064254 3.643818 4.009793 3.141155 3.218061 11 12 13 14 15 11 H 0.000000 12 H 5.018468 0.000000 13 C 2.192905 3.543091 0.000000 14 H 2.514920 4.206105 1.111452 0.000000 15 H 2.501141 4.206237 1.109231 1.765847 0.000000 16 C 3.543091 2.192907 1.543232 2.174942 2.178892 17 H 4.205946 2.514998 2.174945 2.264762 2.877544 18 H 4.206395 2.501071 2.178888 2.877393 2.279095 19 C 4.559995 4.559133 4.792011 5.854842 4.836802 20 H 4.393012 4.392086 4.809412 5.793517 5.084994 21 H 5.502443 5.501597 5.819406 6.890751 5.761057 22 O 4.955431 3.582750 4.509396 5.605245 4.552051 23 O 3.583506 4.954654 4.090520 5.112007 3.924509 16 17 18 19 20 16 C 0.000000 17 H 1.111454 0.000000 18 H 1.109229 1.765847 0.000000 19 C 4.791857 5.854608 4.836787 0.000000 20 H 4.809221 5.793197 5.084930 1.097564 0.000000 21 H 5.819266 6.890539 5.761062 1.097332 1.867597 22 O 4.090415 5.111820 3.924488 1.458015 2.083567 23 O 4.509249 5.605082 4.552089 1.458015 2.083565 21 22 23 21 H 0.000000 22 O 2.081986 0.000000 23 O 2.081986 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): 1.7903478 0.8989657 0.8562232 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 369.4798350809 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.535672434330E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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=4.05D-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 -0.001635826 -0.000000710 -0.001001448 2 6 0.001247058 0.000005738 0.000681736 3 6 0.001245930 -0.000005556 0.000681006 4 6 -0.001635767 0.000000624 -0.001001375 5 1 -0.000162189 -0.000001426 -0.000105991 6 1 -0.000162189 0.000001425 -0.000105983 7 6 0.001039306 -0.000000349 0.000521950 8 1 0.000091071 -0.000000756 0.000046956 9 6 0.001038768 0.000000608 0.000521634 10 1 0.000091000 0.000000783 0.000046914 11 1 0.000129855 0.000001652 0.000075811 12 1 0.000130025 -0.000001648 0.000075918 13 6 0.000929042 -0.000000653 0.000446684 14 1 0.000076472 -0.000001729 -0.000000002 15 1 0.000040131 0.000003980 0.000051793 16 6 0.000929759 0.000000717 0.000447110 17 1 0.000076571 0.000001687 0.000000063 18 1 0.000040228 -0.000003933 0.000051824 19 6 -0.000393021 -0.000000185 0.000107966 20 1 0.000070582 0.000000039 -0.000052723 21 1 -0.000022360 -0.000000064 0.000124445 22 8 -0.001582359 -0.000013949 -0.000807299 23 8 -0.001582088 0.000013704 -0.000806987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635826 RMS 0.000575917 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 = 0.000000077 at pt 45 Maximum DWI gradient std dev = 0.004983901 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25786 NET REACTION COORDINATE UP TO THIS POINT = 7.21913 # 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 -0.975300 0.673093 -1.281133 2 6 0 1.403601 1.420943 0.552193 3 6 0 1.404539 -1.421045 0.550918 4 6 0 -0.975034 -0.672291 -1.281627 5 1 0 -0.484221 1.451086 -1.821858 6 1 0 -0.483640 -1.449692 -1.822919 7 6 0 0.726276 0.730315 1.481560 8 1 0 0.140902 1.225299 2.253279 9 6 0 0.726778 -0.731699 1.480918 10 1 0 0.141774 -1.227760 2.252226 11 1 0 1.395408 -2.509370 0.523983 12 1 0 1.393710 2.509285 0.526205 13 6 0 2.233868 -0.770903 -0.516761 14 1 0 3.279615 -1.131699 -0.409827 15 1 0 1.896136 -1.138136 -1.507527 16 6 0 2.233466 0.772305 -0.515983 17 1 0 3.279004 1.133542 -0.408466 18 1 0 1.895752 1.140356 -1.506450 19 6 0 -2.424660 -0.000489 0.357646 20 1 0 -2.103763 -0.000815 1.407340 21 1 0 -3.506474 -0.000634 0.174140 22 8 0 -1.848947 1.166909 -0.299359 23 8 0 -1.848487 -1.167174 -0.300221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.095082 0.000000 3 C 3.661347 2.841988 0.000000 4 C 1.345384 3.660932 3.095355 0.000000 5 H 1.067153 3.033299 4.176915 2.245323 0.000000 6 H 2.245324 4.176527 3.033339 1.067154 2.900778 7 C 3.245167 1.341439 2.440182 3.535105 3.591294 8 H 3.747387 2.127529 3.390863 4.164340 4.128984 9 C 3.535455 2.440182 1.341439 3.245205 4.139977 10 H 4.164820 3.390862 2.127530 3.747523 4.915918 11 H 4.359676 3.930423 1.088697 3.500584 4.972041 12 H 3.500040 1.088697 3.930422 4.359086 3.187446 13 C 3.601132 2.576080 1.500136 3.300272 3.745467 14 H 4.703271 3.310724 2.126655 4.367280 4.778188 15 H 3.402492 3.321734 2.135158 2.917475 3.531144 16 C 3.300224 1.500136 2.576079 3.601047 3.090611 17 H 4.367226 2.126641 3.310582 4.703220 4.032416 18 H 2.917540 2.135170 3.321871 3.402594 2.420807 19 C 2.289095 4.088264 4.088778 2.289094 3.259235 20 H 2.992568 3.879983 3.880553 2.992566 3.893411 21 H 2.996426 5.125684 5.126167 2.996427 3.901989 22 O 1.403920 3.371757 4.243307 2.260803 2.064276 23 O 2.260802 4.242762 3.372102 1.403919 3.321428 6 7 8 9 10 6 H 0.000000 7 C 4.139554 0.000000 8 H 4.915386 1.087760 0.000000 9 C 3.591095 1.462015 2.183950 0.000000 10 H 4.128826 2.183948 2.453060 1.087760 0.000000 11 H 3.187740 3.443872 4.302558 2.126712 2.490170 12 H 4.971551 2.126712 2.490168 3.443872 4.302557 13 C 3.090575 2.918865 4.004803 2.502714 3.500409 14 H 4.032374 3.682932 4.743321 3.201858 4.116042 15 H 2.420718 3.714071 4.776017 3.234717 4.149887 16 C 3.745400 2.502712 3.500406 2.918862 4.004800 17 H 4.778207 3.201752 4.115944 3.682765 4.743126 18 H 3.531290 3.234813 4.149973 3.714224 4.776197 19 C 3.259235 3.424274 3.417322 3.424613 3.417925 20 H 3.893406 2.923898 2.693973 2.924307 2.694747 21 H 3.901992 4.489967 4.373681 4.490273 4.374242 22 O 3.321430 3.161339 3.237109 3.661757 4.025916 23 O 2.064275 3.661231 4.025166 3.161343 3.237252 11 12 13 14 15 11 H 0.000000 12 H 5.018656 0.000000 13 C 2.192814 3.543059 0.000000 14 H 2.514004 4.205895 1.111394 0.000000 15 H 2.501609 4.206206 1.109297 1.766069 0.000000 16 C 3.543059 2.192816 1.543208 2.175070 2.178700 17 H 4.205735 2.514082 2.175074 2.265241 2.877634 18 H 4.206365 2.501538 2.178696 2.877481 2.278492 19 C 4.573300 4.572453 4.802084 5.865783 4.841735 20 H 4.395152 4.394237 4.807310 5.793250 5.078301 21 H 5.517662 5.516833 5.832854 6.904443 5.771492 22 O 4.971797 3.605323 4.524572 5.621206 4.560543 23 O 3.606059 4.971033 4.107255 5.129396 3.934544 16 17 18 19 20 16 C 0.000000 17 H 1.111396 0.000000 18 H 1.109295 1.766069 0.000000 19 C 4.801935 5.865555 4.841729 0.000000 20 H 4.807124 5.792935 5.078244 1.097648 0.000000 21 H 5.832720 6.904238 5.771506 1.097267 1.867720 22 O 4.107157 5.129220 3.934532 1.458054 2.083587 23 O 4.524431 5.621047 4.560593 1.458053 2.083584 21 22 23 21 H 0.000000 22 O 2.082008 0.000000 23 O 2.082008 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): 1.7866453 0.8909599 0.8497932 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 368.9482675257 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.539080459988E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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=6.99D-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 -0.001465166 -0.000000596 -0.000884766 2 6 0.001099530 0.000004005 0.000591026 3 6 0.001098554 -0.000003839 0.000590403 4 6 -0.001465131 0.000000505 -0.000884715 5 1 -0.000145156 -0.000001379 -0.000093440 6 1 -0.000145156 0.000001376 -0.000093434 7 6 0.000967025 -0.000000766 0.000489867 8 1 0.000085730 -0.000000698 0.000044700 9 6 0.000966574 0.000001005 0.000489604 10 1 0.000085673 0.000000722 0.000044667 11 1 0.000110642 0.000001085 0.000063145 12 1 0.000110787 -0.000001080 0.000063237 13 6 0.000842751 -0.000000434 0.000402204 14 1 0.000069491 -0.000001414 0.000004013 15 1 0.000040656 0.000003103 0.000045108 16 6 0.000843421 0.000000494 0.000402609 17 1 0.000069582 0.000001370 0.000004081 18 1 0.000040754 -0.000003053 0.000045136 19 6 -0.000379334 -0.000000159 0.000069549 20 1 0.000057096 0.000000034 -0.000051295 21 1 -0.000019145 -0.000000054 0.000106324 22 8 -0.001434680 -0.000013588 -0.000724124 23 8 -0.001434498 0.000013359 -0.000723898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465166 RMS 0.000518165 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 = 0.000000071 at pt 45 Maximum DWI gradient std dev = 0.005237449 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.47699 # 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 -0.988569 0.673092 -1.289157 2 6 0 1.413506 1.420955 0.557496 3 6 0 1.414436 -1.421057 0.556216 4 6 0 -0.988302 -0.672290 -1.289651 5 1 0 -0.499668 1.451016 -1.831953 6 1 0 -0.499087 -1.449622 -1.833013 7 6 0 0.735200 0.730311 1.486075 8 1 0 0.150384 1.225224 2.258260 9 6 0 0.735699 -0.731693 1.485430 10 1 0 0.151250 -1.227683 2.257204 11 1 0 1.407122 -2.509438 0.530596 12 1 0 1.405440 2.509354 0.532827 13 6 0 2.241543 -0.770892 -0.513093 14 1 0 3.287464 -1.131916 -0.409186 15 1 0 1.900566 -1.137865 -1.502911 16 6 0 2.241147 0.772295 -0.512312 17 1 0 3.286862 1.133753 -0.407818 18 1 0 1.900193 1.140091 -1.501830 19 6 0 -2.428238 -0.000490 0.358151 20 1 0 -2.097152 -0.000813 1.404761 21 1 0 -3.511685 -0.000640 0.184948 22 8 0 -1.858716 1.166894 -0.304331 23 8 0 -1.858254 -1.167161 -0.305192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.120800 0.000000 3 C 3.683109 2.842012 0.000000 4 C 1.345382 3.682705 3.121061 0.000000 5 H 1.067154 3.061145 4.197135 2.245280 0.000000 6 H 2.245281 4.196756 3.061177 1.067154 2.900638 7 C 3.267501 1.341397 2.440160 3.555616 3.612980 8 H 3.766461 2.127531 3.390809 4.181487 4.147697 9 C 3.555960 2.440160 1.341397 3.267535 4.158772 10 H 4.181962 3.390808 2.127532 3.766592 4.931564 11 H 4.379421 3.930491 1.088707 3.525119 4.990258 12 H 3.524594 1.088708 3.930490 4.378845 3.215852 13 C 3.622290 2.576044 1.500080 3.323351 3.767028 14 H 4.724072 3.311094 2.126931 4.389607 4.799809 15 H 3.416483 3.321155 2.134601 2.933905 3.545659 16 C 3.323311 1.500080 2.576043 3.622213 3.116759 17 H 4.389564 2.126918 3.310950 4.724029 4.057909 18 H 2.933984 2.134613 3.321293 3.416599 2.442332 19 C 2.289101 4.101127 4.101631 2.289100 3.259265 20 H 2.990033 3.881237 3.881800 2.990031 3.890511 21 H 2.998836 5.139770 5.140242 2.998836 3.904798 22 O 1.403880 3.393336 4.260464 2.260768 2.064307 23 O 2.260767 4.259929 3.393669 1.403878 3.321386 6 7 8 9 10 6 H 0.000000 7 C 4.158355 0.000000 8 H 4.931038 1.087759 0.000000 9 C 3.612781 1.462004 2.183892 0.000000 10 H 4.147538 2.183891 2.452908 1.087760 0.000000 11 H 3.216130 3.443892 4.302548 2.126710 2.490238 12 H 4.989781 2.126710 2.490236 3.443892 4.302547 13 C 3.116716 2.918792 4.004725 2.502638 3.500361 14 H 4.057855 3.684284 4.744750 3.203319 4.117602 15 H 2.442232 3.712438 4.774279 3.232967 4.148088 16 C 3.766969 2.502636 3.500358 2.918789 4.004722 17 H 4.799835 3.203213 4.117504 3.684116 4.744553 18 H 3.545820 3.233064 4.148175 3.712593 4.774462 19 C 3.259264 3.437095 3.429589 3.437428 3.430183 20 H 3.890506 2.926324 2.698712 2.926728 2.699477 21 H 3.904800 4.501473 4.383162 4.501773 4.383716 22 O 3.321388 3.181911 3.256801 3.679520 4.041710 23 O 2.064306 3.679000 4.040967 3.181910 3.256937 11 12 13 14 15 11 H 0.000000 12 H 5.018793 0.000000 13 C 2.192735 3.543025 0.000000 14 H 2.513254 4.205740 1.111344 0.000000 15 H 2.501969 4.206137 1.109358 1.766283 0.000000 16 C 3.543025 2.192737 1.543187 2.175185 2.178530 17 H 4.205578 2.513332 2.175189 2.265669 2.877724 18 H 4.206297 2.501898 2.178526 2.877570 2.277956 19 C 4.586343 4.585511 4.812425 5.876919 4.847238 20 H 4.397420 4.396516 4.805773 5.793435 5.072395 21 H 5.532468 5.531655 5.846382 6.918180 5.782267 22 O 4.987807 3.627360 4.539903 5.637259 4.569541 23 O 3.628076 4.987057 4.124147 5.146890 3.945139 16 17 18 19 20 16 C 0.000000 17 H 1.111346 0.000000 18 H 1.109356 1.766283 0.000000 19 C 4.812282 5.876698 4.847243 0.000000 20 H 4.805591 5.793124 5.072346 1.097730 0.000000 21 H 5.846254 6.917981 5.782293 1.097204 1.867845 22 O 4.124056 5.146725 3.945138 1.458089 2.083600 23 O 4.539767 5.637106 4.569604 1.458089 2.083597 21 22 23 21 H 0.000000 22 O 2.082028 0.000000 23 O 2.082028 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): 1.7830404 0.8829944 0.8433511 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 368.4175189095 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542138814951E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.001311059 -0.000000485 -0.000781853 2 6 0.000972475 0.000002881 0.000515248 3 6 0.000971635 -0.000002728 0.000514718 4 6 -0.001311041 0.000000389 -0.000781816 5 1 -0.000129849 -0.000001328 -0.000082359 6 1 -0.000129853 0.000001324 -0.000082356 7 6 0.000892315 -0.000000925 0.000454816 8 1 0.000079796 -0.000000639 0.000041909 9 6 0.000891944 0.000001145 0.000454604 10 1 0.000079751 0.000000660 0.000041885 11 1 0.000095126 0.000000722 0.000053195 12 1 0.000095250 -0.000000717 0.000053271 13 6 0.000760683 -0.000000334 0.000360025 14 1 0.000062782 -0.000001146 0.000006159 15 1 0.000039585 0.000002447 0.000039425 16 6 0.000761314 0.000000391 0.000360411 17 1 0.000062868 0.000001102 0.000006233 18 1 0.000039685 -0.000002397 0.000039449 19 6 -0.000365530 -0.000000137 0.000036374 20 1 0.000044748 0.000000029 -0.000048892 21 1 -0.000016896 -0.000000044 0.000089520 22 8 -0.001292919 -0.000012926 -0.000645061 23 8 -0.001292810 0.000012715 -0.000644904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311059 RMS 0.000465133 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 = 0.000000065 at pt 45 Maximum DWI gradient std dev = 0.005423306 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.73486 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001813 0.673092 -1.297075 2 6 0 1.423298 1.420962 0.562672 3 6 0 1.424220 -1.421062 0.561386 4 6 0 -1.001547 -0.672291 -1.297569 5 1 0 -0.515077 1.450946 -1.841917 6 1 0 -0.514496 -1.449553 -1.842977 7 6 0 0.744362 0.730306 1.490728 8 1 0 0.160187 1.225148 2.263444 9 6 0 0.744857 -0.731686 1.490082 10 1 0 0.161048 -1.227603 2.262385 11 1 0 1.418414 -2.509488 0.536854 12 1 0 1.416746 2.509405 0.539094 13 6 0 2.249262 -0.770882 -0.509437 14 1 0 3.295336 -1.132111 -0.408292 15 1 0 1.905315 -1.137622 -1.498376 16 6 0 2.248873 0.772286 -0.508652 17 1 0 3.294744 1.133943 -0.406914 18 1 0 1.904954 1.139854 -1.497292 19 6 0 -2.432084 -0.000492 0.358392 20 1 0 -2.091290 -0.000811 1.401963 21 1 0 -3.516999 -0.000646 0.195037 22 8 0 -1.868517 1.166878 -0.309263 23 8 0 -1.868055 -1.167145 -0.310123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.146289 0.000000 3 C 3.704726 2.842025 0.000000 4 C 1.345383 3.704332 3.146540 0.000000 5 H 1.067157 3.088729 4.217247 2.245240 0.000000 6 H 2.245241 4.216878 3.088753 1.067158 2.900500 7 C 3.290022 1.341361 2.440137 3.576321 3.634836 8 H 3.785804 2.127538 3.390753 4.198894 4.166649 9 C 3.576660 2.440137 1.341361 3.290053 4.177743 10 H 4.199363 3.390752 2.127540 3.785931 4.947431 11 H 4.398819 3.930538 1.088718 3.549170 5.008191 12 H 3.548661 1.088718 3.930538 4.398257 3.243685 13 C 3.643477 2.576008 1.500030 3.346435 3.788614 14 H 4.744911 3.311417 2.127168 4.411966 4.821484 15 H 3.430831 3.320634 2.134107 2.950712 3.560477 16 C 3.346403 1.500030 2.576007 3.643408 3.142864 17 H 4.411936 2.127154 3.311271 4.744877 4.083437 18 H 2.950805 2.134119 3.320776 3.430963 2.464162 19 C 2.289096 4.114151 4.114645 2.289095 3.259287 20 H 2.987626 3.883063 3.883618 2.987624 3.887776 21 H 3.001080 5.153898 5.154361 3.001080 3.907409 22 O 1.403842 3.414803 4.277567 2.260736 2.064346 23 O 2.260735 4.277041 3.415125 1.403840 3.321348 6 7 8 9 10 6 H 0.000000 7 C 4.177332 0.000000 8 H 4.946910 1.087758 0.000000 9 C 3.634637 1.461992 2.183833 0.000000 10 H 4.166488 2.183831 2.452752 1.087759 0.000000 11 H 3.243948 3.443906 4.302528 2.126711 2.490312 12 H 5.007726 2.126712 2.490310 3.443906 4.302528 13 C 3.142814 2.918724 4.004652 2.502568 3.500318 14 H 4.083370 3.685423 4.745946 3.204545 4.118907 15 H 2.464049 3.711026 4.772782 3.231459 4.146552 16 C 3.788562 2.502566 3.500316 2.918721 4.004650 17 H 4.821519 3.204437 4.118808 3.685253 4.745746 18 H 3.560656 3.231558 4.146640 3.711184 4.772969 19 C 3.259286 3.450516 3.442570 3.450844 3.443157 20 H 3.887771 2.929732 2.704491 2.930132 2.705250 21 H 3.907411 4.513569 4.393470 4.513865 4.394017 22 O 3.321349 3.202764 3.276867 3.697554 4.057838 23 O 2.064345 3.697041 4.057103 3.202760 3.276998 11 12 13 14 15 11 H 0.000000 12 H 5.018894 0.000000 13 C 2.192666 3.542991 0.000000 14 H 2.512629 4.205625 1.111300 0.000000 15 H 2.502250 4.206042 1.109413 1.766486 0.000000 16 C 3.542991 2.192667 1.543169 2.175290 2.178379 17 H 4.205460 2.512708 2.175294 2.266054 2.877813 18 H 4.206206 2.502176 2.178375 2.877657 2.277476 19 C 4.599266 4.598449 4.823031 5.888269 4.853214 20 H 4.399988 4.399096 4.804877 5.794187 5.067263 21 H 5.547020 5.546222 5.859975 6.931964 5.793259 22 O 5.003548 3.648979 4.555336 5.653365 4.578921 23 O 3.649676 5.002811 4.141141 5.164443 3.956152 16 17 18 19 20 16 C 0.000000 17 H 1.111302 0.000000 18 H 1.109412 1.766486 0.000000 19 C 4.822894 5.888055 4.853231 0.000000 20 H 4.804700 5.793881 5.067224 1.097807 0.000000 21 H 5.859853 6.931773 5.793297 1.097144 1.867971 22 O 4.141058 5.164289 3.956163 1.458123 2.083607 23 O 4.555207 5.653218 4.578998 1.458122 2.083604 21 22 23 21 H 0.000000 22 O 2.082048 0.000000 23 O 2.082048 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): 1.7795290 0.8750758 0.8369042 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 367.8879140255 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.544878005488E-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=1.04D-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=7.35D-08 Max=6.82D-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 -0.001171510 -0.000000376 -0.000690644 2 6 0.000861962 0.000002137 0.000451208 3 6 0.000861244 -0.000001997 0.000450764 4 6 -0.001171506 0.000000278 -0.000690623 5 1 -0.000116065 -0.000001278 -0.000072541 6 1 -0.000116071 0.000001274 -0.000072539 7 6 0.000817174 -0.000000927 0.000418242 8 1 0.000073546 -0.000000578 0.000038792 9 6 0.000816875 0.000001127 0.000418075 10 1 0.000073513 0.000000598 0.000038776 11 1 0.000082451 0.000000503 0.000045306 12 1 0.000082555 -0.000000497 0.000045369 13 6 0.000683413 -0.000000310 0.000320575 14 1 0.000056407 -0.000000923 0.000007037 15 1 0.000037478 0.000001961 0.000034568 16 6 0.000684014 0.000000363 0.000320953 17 1 0.000056488 0.000000879 0.000007114 18 1 0.000037579 -0.000001908 0.000034589 19 6 -0.000350760 -0.000000120 0.000008774 20 1 0.000033807 0.000000023 -0.000045777 21 1 -0.000015356 -0.000000035 0.000074337 22 8 -0.001158642 -0.000012027 -0.000571230 23 8 -0.001158595 0.000011833 -0.000571125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001171510 RMS 0.000416441 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 = 0.000000060 at pt 45 Maximum DWI gradient std dev = 0.005539081 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 7.99273 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015043 0.673092 -1.304903 2 6 0 1.433016 1.420965 0.567754 3 6 0 1.433930 -1.421063 0.566463 4 6 0 -1.014776 -0.672292 -1.305396 5 1 0 -0.530462 1.450879 -1.851770 6 1 0 -0.529883 -1.449487 -1.852830 7 6 0 0.753719 0.730301 1.495495 8 1 0 0.170254 1.225070 2.268791 9 6 0 0.754211 -0.731679 1.494847 10 1 0 0.171111 -1.227523 2.267730 11 1 0 1.429404 -2.509525 0.542850 12 1 0 1.427749 2.509445 0.545098 13 6 0 2.257008 -0.770874 -0.505802 14 1 0 3.303221 -1.132290 -0.407233 15 1 0 1.910289 -1.137401 -1.493910 16 6 0 2.256626 0.772278 -0.505013 17 1 0 3.302640 1.134114 -0.405843 18 1 0 1.909943 1.139641 -1.492822 19 6 0 -2.436208 -0.000493 0.358368 20 1 0 -2.086230 -0.000809 1.398972 21 1 0 -3.522431 -0.000651 0.204355 22 8 0 -1.878323 1.166860 -0.314138 23 8 0 -1.877861 -1.167129 -0.314997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.171616 0.000000 3 C 3.726253 2.842029 0.000000 4 C 1.345384 3.725870 3.171857 0.000000 5 H 1.067162 3.116126 4.237304 2.245204 0.000000 6 H 2.245205 4.236944 3.116143 1.067163 2.900366 7 C 3.312706 1.341330 2.440114 3.597198 3.656848 8 H 3.805377 2.127551 3.390696 4.216526 4.185812 9 C 3.597532 2.440113 1.341329 3.312734 4.196879 10 H 4.216990 3.390695 2.127552 3.805502 4.963499 11 H 4.417981 3.930571 1.088727 3.572877 5.025941 12 H 3.572384 1.088728 3.930571 4.417432 3.271106 13 C 3.664685 2.575974 1.499985 3.369516 3.810224 14 H 4.765776 3.311703 2.127375 4.434343 4.843199 15 H 3.445457 3.320164 2.133664 2.967805 3.575546 16 C 3.369492 1.499985 2.575973 3.664624 3.168930 17 H 4.434324 2.127361 3.311554 4.765751 4.108980 18 H 2.967916 2.133676 3.320309 3.445608 2.486221 19 C 2.289082 4.127382 4.127867 2.289082 3.259303 20 H 2.985386 3.885545 3.886093 2.985384 3.885246 21 H 3.003130 5.168125 5.168579 3.003130 3.909792 22 O 1.403808 3.436171 4.294628 2.260705 2.064391 23 O 2.260704 4.294112 3.436483 1.403806 3.321314 6 7 8 9 10 6 H 0.000000 7 C 4.196474 0.000000 8 H 4.962984 1.087757 0.000000 9 C 3.656650 1.461980 2.183772 0.000000 10 H 4.185652 2.183771 2.452593 1.087757 0.000000 11 H 3.271356 3.443916 4.302503 2.126716 2.490390 12 H 5.025487 2.126716 2.490388 3.443916 4.302502 13 C 3.168874 2.918663 4.004585 2.502505 3.500282 14 H 4.108900 3.686404 4.746971 3.205596 4.120025 15 H 2.486093 3.709786 4.771469 3.230139 4.145214 16 C 3.810182 2.502503 3.500280 2.918660 4.004582 17 H 4.843243 3.205487 4.119925 3.686230 4.746767 18 H 3.575744 3.230240 4.145304 3.709948 4.771661 19 C 3.259303 3.464499 3.456206 3.464822 3.456787 20 H 3.885242 2.934136 2.711288 2.934531 2.712040 21 H 3.909793 4.526234 4.404567 4.526526 4.405109 22 O 3.321315 3.223818 3.297208 3.715793 4.074223 23 O 2.064389 3.715285 4.073494 3.223811 3.297335 11 12 13 14 15 11 H 0.000000 12 H 5.018970 0.000000 13 C 2.192603 3.542958 0.000000 14 H 2.512096 4.205539 1.111261 0.000000 15 H 2.502472 4.205935 1.109466 1.766679 0.000000 16 C 3.542958 2.192605 1.543152 2.175385 2.178244 17 H 4.205371 2.512178 2.175389 2.266404 2.877901 18 H 4.206102 2.502397 2.178240 2.877742 2.277043 19 C 4.612182 4.611379 4.833896 5.899843 4.859581 20 H 4.402986 4.402105 4.804673 5.795586 5.062882 21 H 5.561447 5.560663 5.873626 6.945803 5.804374 22 O 5.019093 3.670278 4.570833 5.669494 4.588580 23 O 3.670958 5.018369 4.158193 5.182021 3.967468 16 17 18 19 20 16 C 0.000000 17 H 1.111263 0.000000 18 H 1.109464 1.766680 0.000000 19 C 4.833766 5.899637 4.859613 0.000000 20 H 4.804500 5.795285 5.062855 1.097880 0.000000 21 H 5.873511 6.945619 5.804427 1.097088 1.868096 22 O 4.158117 5.181878 3.967493 1.458154 2.083608 23 O 4.570711 5.669353 4.588674 1.458154 2.083606 21 22 23 21 H 0.000000 22 O 2.082068 0.000000 23 O 2.082068 2.333990 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): 1.7761079 0.8672099 0.8304586 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 367.3597343563 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547325600496E-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=4.01D-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=3.35D-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 -0.001044842 -0.000000275 -0.000609457 2 6 0.000764725 0.000001634 0.000396290 3 6 0.000764120 -0.000001506 0.000395920 4 6 -0.001044856 0.000000176 -0.000609449 5 1 -0.000103616 -0.000001234 -0.000063804 6 1 -0.000103623 0.000001228 -0.000063803 7 6 0.000743223 -0.000000848 0.000381363 8 1 0.000067204 -0.000000516 0.000035519 9 6 0.000742992 0.000001030 0.000381239 10 1 0.000067182 0.000000535 0.000035509 11 1 0.000071913 0.000000376 0.000038941 12 1 0.000071998 -0.000000370 0.000038991 13 6 0.000611332 -0.000000332 0.000284143 14 1 0.000050414 -0.000000735 0.000007119 15 1 0.000034784 0.000001598 0.000030385 16 6 0.000611913 0.000000383 0.000284513 17 1 0.000050494 0.000000690 0.000007204 18 1 0.000034890 -0.000001544 0.000030402 19 6 -0.000334451 -0.000000102 -0.000013215 20 1 0.000024421 0.000000018 -0.000042216 21 1 -0.000014270 -0.000000028 0.000060956 22 8 -0.001032974 -0.000010979 -0.000503306 23 8 -0.001032976 0.000010799 -0.000503245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044856 RMS 0.000371777 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 = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.005595039 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.25061 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028264 0.673093 -1.312653 2 6 0 1.442690 1.420965 0.572766 3 6 0 1.443596 -1.421062 0.571471 4 6 0 -1.027997 -0.672294 -1.313147 5 1 0 -0.545838 1.450815 -1.861529 6 1 0 -0.545260 -1.449423 -1.862589 7 6 0 0.763240 0.730296 1.500352 8 1 0 0.180535 1.224991 2.274266 9 6 0 0.763729 -0.731671 1.499702 10 1 0 0.181389 -1.227441 2.273204 11 1 0 1.440182 -2.509554 0.548655 12 1 0 1.438540 2.509475 0.550910 13 6 0 2.264769 -0.770866 -0.502194 14 1 0 3.311113 -1.132454 -0.406075 15 1 0 1.915419 -1.137200 -1.489502 16 6 0 2.264396 0.772272 -0.501399 17 1 0 3.310543 1.134271 -0.404671 18 1 0 1.915091 1.139448 -1.488409 19 6 0 -2.440608 -0.000494 0.358087 20 1 0 -2.081994 -0.000807 1.395818 21 1 0 -3.527993 -0.000656 0.212884 22 8 0 -1.888114 1.166842 -0.318947 23 8 0 -1.887652 -1.167113 -0.319805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.196832 0.000000 3 C 3.747733 2.842028 0.000000 4 C 1.345387 3.747359 3.197063 0.000000 5 H 1.067169 3.143394 4.257348 2.245171 0.000000 6 H 2.245172 4.256998 3.143406 1.067170 2.900238 7 C 3.335529 1.341302 2.440091 3.618227 3.679004 8 H 3.825150 2.127567 3.390638 4.234356 4.205165 9 C 3.618556 2.440091 1.341302 3.335555 4.216169 10 H 4.234816 3.390638 2.127569 3.825273 4.979752 11 H 4.436996 3.930594 1.088736 3.596350 5.043588 12 H 3.595871 1.088737 3.930594 4.436459 3.298239 13 C 3.685910 2.575942 1.499945 3.392591 3.831862 14 H 4.786656 3.311961 2.127560 4.456726 4.864945 15 H 3.460304 3.319734 2.133262 2.985119 3.590823 16 C 3.392576 1.499945 2.575941 3.685859 3.194962 17 H 4.456721 2.127546 3.311808 4.786642 4.134526 18 H 2.985250 2.133274 3.319884 3.460477 2.508453 19 C 2.289063 4.140850 4.141327 2.289062 3.259316 20 H 2.983338 3.888734 3.889275 2.983336 3.882948 21 H 3.004971 5.182491 5.182937 3.004970 3.911931 22 O 1.403775 3.457454 4.311657 2.260677 2.064438 23 O 2.260676 4.311150 3.457756 1.403774 3.321283 6 7 8 9 10 6 H 0.000000 7 C 4.215770 0.000000 8 H 4.979240 1.087755 0.000000 9 C 3.678807 1.461968 2.183710 0.000000 10 H 4.205006 2.183709 2.452432 1.087755 0.000000 11 H 3.298478 3.443923 4.302472 2.126722 2.490470 12 H 5.043145 2.126722 2.490468 3.443923 4.302472 13 C 3.194899 2.918607 4.004523 2.502448 3.500252 14 H 4.134431 3.687270 4.747873 3.206521 4.121011 15 H 2.508310 3.708677 4.770296 3.228961 4.144027 16 C 3.831831 2.502446 3.500250 2.918604 4.004521 17 H 4.864999 3.206409 4.120908 3.687091 4.747662 18 H 3.591043 3.229065 4.144120 3.708845 4.770495 19 C 3.259316 3.479003 3.470439 3.479322 3.471015 20 H 3.882944 2.939523 2.719060 2.939914 2.719806 21 H 3.911932 4.539443 4.416410 4.539731 4.416949 22 O 3.321285 3.245011 3.317746 3.734181 4.090804 23 O 2.064437 3.733679 4.090081 3.245002 3.317871 11 12 13 14 15 11 H 0.000000 12 H 5.019030 0.000000 13 C 2.192547 3.542925 0.000000 14 H 2.511632 4.205472 1.111225 0.000000 15 H 2.502657 4.205822 1.109516 1.766862 0.000000 16 C 3.542925 2.192548 1.543138 2.175473 2.178122 17 H 4.205299 2.511715 2.175477 2.266726 2.877988 18 H 4.205994 2.502578 2.178118 2.877823 2.276649 19 C 4.625173 4.624383 4.845011 5.911647 4.866277 20 H 4.406498 4.405627 4.805184 5.797676 5.059226 21 H 5.575847 5.575075 5.887330 6.959702 5.815547 22 O 5.034498 3.691333 4.586364 5.685624 4.598443 23 O 3.691998 5.033786 4.175270 5.199597 3.979000 16 17 18 19 20 16 C 0.000000 17 H 1.111227 0.000000 18 H 1.109514 1.766862 0.000000 19 C 4.844888 5.911449 4.866326 0.000000 20 H 4.805017 5.797380 5.059213 1.097948 0.000000 21 H 5.887222 6.959526 5.815617 1.097037 1.868219 22 O 4.175202 5.199466 3.979041 1.458183 2.083605 23 O 4.586250 5.685491 4.598556 1.458183 2.083603 21 22 23 21 H 0.000000 22 O 2.082090 0.000000 23 O 2.082090 2.333956 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): 1.7727740 0.8594015 0.8240199 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 366.8332422430 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000412 0.000000 0.000231 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.549506773053E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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=1.73D-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=2.30D-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 -0.000929676 -0.000000182 -0.000536924 2 6 0.000678190 0.000001284 0.000348458 3 6 0.000677691 -0.000001164 0.000348157 4 6 -0.000929707 0.000000079 -0.000536923 5 1 -0.000092340 -0.000001195 -0.000055999 6 1 -0.000092349 0.000001190 -0.000056000 7 6 0.000671696 -0.000000735 0.000345124 8 1 0.000060946 -0.000000456 0.000032222 9 6 0.000671524 0.000000899 0.000345039 10 1 0.000060936 0.000000473 0.000032219 11 1 0.000062966 0.000000304 0.000033684 12 1 0.000063033 -0.000000298 0.000033722 13 6 0.000544642 -0.000000378 0.000250855 14 1 0.000044836 -0.000000578 0.000006764 15 1 0.000031840 0.000001324 0.000026748 16 6 0.000545213 0.000000426 0.000251225 17 1 0.000044916 0.000000532 0.000006857 18 1 0.000031951 -0.000001267 0.000026760 19 6 -0.000316331 -0.000000093 -0.000029826 20 1 0.000016624 0.000000015 -0.000038452 21 1 -0.000013414 -0.000000022 0.000049435 22 8 -0.000916572 -0.000009874 -0.000441585 23 8 -0.000916614 0.000009715 -0.000441561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929707 RMS 0.000330869 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 = 0.000000051 at pt 45 Maximum DWI gradient std dev = 0.005609296 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 8.50848 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041481 0.673094 -1.320336 2 6 0 1.452339 1.420964 0.577728 3 6 0 1.453238 -1.421058 0.576429 4 6 0 -1.041215 -0.672297 -1.320830 5 1 0 -0.561212 1.450753 -1.871205 6 1 0 -0.560636 -1.449362 -1.872266 7 6 0 0.772895 0.730291 1.505281 8 1 0 0.190990 1.224912 2.279841 9 6 0 0.773382 -0.731664 1.504631 10 1 0 0.191843 -1.227359 2.278779 11 1 0 1.450813 -2.509576 0.554319 12 1 0 1.449182 2.509499 0.556580 13 6 0 2.272540 -0.770859 -0.498613 14 1 0 3.319007 -1.132607 -0.404860 15 1 0 1.920660 -1.137015 -1.485143 16 6 0 2.272174 0.772266 -0.497813 17 1 0 3.318449 1.134415 -0.403438 18 1 0 1.920354 1.139273 -1.484045 19 6 0 -2.445277 -0.000496 0.357560 20 1 0 -2.078571 -0.000806 1.392526 21 1 0 -3.533689 -0.000660 0.220637 22 8 0 -1.897875 1.166825 -0.323683 23 8 0 -1.897414 -1.167098 -0.324541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.221970 0.000000 3 C 3.769193 2.842023 0.000000 4 C 1.345392 3.768829 3.222193 0.000000 5 H 1.067177 3.170575 4.277408 2.245141 0.000000 6 H 2.245142 4.277068 3.170583 1.067178 2.900115 7 C 3.358474 1.341278 2.440069 3.639389 3.701293 8 H 3.845095 2.127587 3.390581 4.252359 4.224689 9 C 3.639713 2.440069 1.341278 3.358499 4.235605 10 H 4.252815 3.390581 2.127588 3.845219 4.996173 11 H 4.455923 3.930610 1.088745 3.619666 5.061187 12 H 3.619199 1.088745 3.930610 4.455398 3.325172 13 C 3.707150 2.575913 1.499910 3.415659 3.853533 14 H 4.807548 3.312198 2.127728 4.479110 4.886719 15 H 3.475332 3.319339 2.132895 3.002610 3.606282 16 C 3.415654 1.499909 2.575912 3.707111 3.220967 17 H 4.479120 2.127714 3.312039 4.807545 4.160070 18 H 3.002763 2.132908 3.319495 3.475531 2.530826 19 C 2.289040 4.154567 4.155036 2.289039 3.259328 20 H 2.981495 3.892640 3.893174 2.981493 3.880894 21 H 3.006600 5.197018 5.197457 3.006599 3.913824 22 O 1.403744 3.478658 4.328660 2.260650 2.064487 23 O 2.260649 4.328163 3.478953 1.403743 3.321256 6 7 8 9 10 6 H 0.000000 7 C 4.235212 0.000000 8 H 4.995666 1.087753 0.000000 9 C 3.701098 1.461955 2.183648 0.000000 10 H 4.224534 2.183647 2.452271 1.087753 0.000000 11 H 3.325402 3.443929 4.302439 2.126730 2.490552 12 H 5.060756 2.126730 2.490550 3.443929 4.302439 13 C 3.220896 2.918558 4.004467 2.502398 3.500228 14 H 4.159958 3.688051 4.748685 3.207354 4.121899 15 H 2.530663 3.707672 4.769230 3.227894 4.142955 16 C 3.853513 2.502396 3.500226 2.918555 4.004465 17 H 4.886785 3.207238 4.121793 3.687865 4.748466 18 H 3.606529 3.228002 4.143051 3.707847 4.769438 19 C 3.259327 3.493987 3.485210 3.494302 3.485782 20 H 3.880890 2.945857 2.727749 2.946244 2.728490 21 H 3.913825 4.553160 4.428947 4.553446 4.429484 22 O 3.321258 3.266295 3.338422 3.752680 4.107535 23 O 2.064486 3.752184 4.106817 3.266286 3.338548 11 12 13 14 15 11 H 0.000000 12 H 5.019076 0.000000 13 C 2.192495 3.542895 0.000000 14 H 2.511218 4.205419 1.111191 0.000000 15 H 2.502815 4.205709 1.109563 1.767033 0.000000 16 C 3.542894 2.192497 1.543125 2.175555 2.178011 17 H 4.205239 2.511304 2.175559 2.267023 2.878071 18 H 4.205888 2.502733 2.178007 2.877901 2.276288 19 C 4.638288 4.637510 4.856366 5.923676 4.873257 20 H 4.410564 4.409702 4.806407 5.800467 5.056262 21 H 5.590283 5.589522 5.901086 6.973664 5.826741 22 O 5.049804 3.712200 4.601910 5.701740 4.608457 23 O 3.712852 5.049103 4.192352 5.217154 3.990688 16 17 18 19 20 16 C 0.000000 17 H 1.111193 0.000000 18 H 1.109561 1.767034 0.000000 19 C 4.856251 5.923486 4.873327 0.000000 20 H 4.806246 5.800176 5.056267 1.098010 0.000000 21 H 5.900986 6.973497 5.826832 1.096991 1.868339 22 O 4.192292 5.217035 3.990748 1.458211 2.083599 23 O 4.601806 5.701615 4.608594 1.458210 2.083596 21 22 23 21 H 0.000000 22 O 2.082112 0.000000 23 O 2.082112 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 0.8516546 0.8175935 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 366.3086912712 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551444649781E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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=6.99D-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 -0.000824874 -0.000000102 -0.000471945 2 6 0.000600446 0.000001029 0.000306222 3 6 0.000600044 -0.000000920 0.000305986 4 6 -0.000824910 0.000000002 -0.000471953 5 1 -0.000082104 -0.000001164 -0.000049005 6 1 -0.000082117 0.000001157 -0.000049009 7 6 0.000603429 -0.000000605 0.000310187 8 1 0.000054893 -0.000000394 0.000028993 9 6 0.000603322 0.000000756 0.000310142 10 1 0.000054892 0.000000410 0.000028996 11 1 0.000055207 0.000000265 0.000029229 12 1 0.000055259 -0.000000257 0.000029257 13 6 0.000483366 -0.000000431 0.000220708 14 1 0.000039689 -0.000000444 0.000006213 15 1 0.000028871 0.000001115 0.000023554 16 6 0.000483937 0.000000476 0.000221087 17 1 0.000039770 0.000000398 0.000006317 18 1 0.000028991 -0.000001054 0.000023563 19 6 -0.000296394 -0.000000076 -0.000041519 20 1 0.000010358 0.000000011 -0.000034685 21 1 -0.000012617 -0.000000018 0.000039728 22 8 -0.000809691 -0.000008803 -0.000386033 23 8 -0.000809767 0.000008651 -0.000386033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824910 RMS 0.000293462 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 = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.005605926 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 8.76636 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054699 0.673096 -1.327959 2 6 0 1.461974 1.420961 0.582648 3 6 0 1.462867 -1.421054 0.581346 4 6 0 -1.054434 -0.672301 -1.328453 5 1 0 -0.576592 1.450694 -1.880810 6 1 0 -0.576019 -1.449305 -1.881873 7 6 0 0.782663 0.730286 1.510267 8 1 0 0.201587 1.224833 2.285493 9 6 0 0.783148 -0.731657 1.509616 10 1 0 0.202441 -1.227277 2.284433 11 1 0 1.461338 -2.509594 0.559873 12 1 0 1.459716 2.509519 0.562139 13 6 0 2.280315 -0.770853 -0.495060 14 1 0 3.326902 -1.132750 -0.403611 15 1 0 1.925986 -1.136843 -1.480825 16 6 0 2.279960 0.772260 -0.494254 17 1 0 3.326358 1.134548 -0.402167 18 1 0 1.925706 1.139113 -1.479723 19 6 0 -2.450199 -0.000497 0.356808 20 1 0 -2.075922 -0.000804 1.389120 21 1 0 -3.539519 -0.000664 0.227652 22 8 0 -1.907598 1.166809 -0.328347 23 8 0 -1.907138 -1.167083 -0.329205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.247054 0.000000 3 C 3.790652 2.842015 0.000000 4 C 1.345397 3.790298 3.247270 0.000000 5 H 1.067187 3.197697 4.297504 2.245114 0.000000 6 H 2.245115 4.297173 3.197702 1.067188 2.899999 7 C 3.381523 1.341258 2.440049 3.660670 3.723704 8 H 3.865191 2.127609 3.390525 4.270516 4.244368 9 C 3.660990 2.440048 1.341258 3.381548 4.255178 10 H 4.270971 3.390525 2.127611 3.865317 5.012751 11 H 4.474804 3.930621 1.088753 3.642874 5.078777 12 H 3.642417 1.088753 3.930621 4.474289 3.351964 13 C 3.728409 2.575886 1.499878 3.438722 3.875242 14 H 4.828450 3.312417 2.127884 4.501495 4.908520 15 H 3.490520 3.318974 2.132558 3.020251 3.621910 16 C 3.438728 1.499877 2.575885 3.728382 3.246953 17 H 4.501521 2.127868 3.312250 4.828462 4.185613 18 H 3.020433 2.132571 3.319138 3.490750 2.553322 19 C 2.289014 4.168530 4.168991 2.289014 3.259339 20 H 2.979859 3.897245 3.897773 2.979857 3.879083 21 H 3.008024 5.211714 5.212146 3.008024 3.915480 22 O 1.403714 3.499788 4.345642 2.260625 2.064536 23 O 2.260624 4.345154 3.500077 1.403713 3.321233 6 7 8 9 10 6 H 0.000000 7 C 4.254791 0.000000 8 H 5.012247 1.087750 0.000000 9 C 3.723513 1.461943 2.183586 0.000000 10 H 4.244219 2.183585 2.452110 1.087750 0.000000 11 H 3.352187 3.443933 4.302404 2.126738 2.490635 12 H 5.078355 2.126738 2.490634 3.443933 4.302404 13 C 3.246874 2.918514 4.004416 2.502354 3.500209 14 H 4.185481 3.688766 4.749429 3.208115 4.122714 15 H 2.553135 3.706750 4.768251 3.226917 4.141974 16 C 3.875236 2.502352 3.500207 2.918511 4.004414 17 H 4.908601 3.207993 4.122604 3.688570 4.749199 18 H 3.622189 3.227031 4.142075 3.706935 4.768470 19 C 3.259338 3.509403 3.500461 3.509715 3.501032 20 H 3.879079 2.953079 2.737283 2.953464 2.738021 21 H 3.915481 4.567345 4.442119 4.567629 4.442656 22 O 3.321234 3.287637 3.359194 3.771259 4.124382 23 O 2.064535 3.770769 4.123667 3.287629 3.359323 11 12 13 14 15 11 H 0.000000 12 H 5.019113 0.000000 13 C 2.192448 3.542865 0.000000 14 H 2.510843 4.205376 1.111160 0.000000 15 H 2.502957 4.205599 1.109608 1.767194 0.000000 16 C 3.542865 2.192449 1.543114 2.175631 2.177911 17 H 4.205186 2.510933 2.175635 2.267299 2.878152 18 H 4.205788 2.502870 2.177907 2.877973 2.275956 19 C 4.651551 4.650782 4.867946 5.935919 4.880489 20 H 4.415188 4.414335 4.808317 5.803938 5.053953 21 H 5.604790 5.604038 5.914895 6.987693 5.837940 22 O 5.065037 3.732913 4.617461 5.717834 4.618591 23 O 3.733554 5.064346 4.209427 5.234682 4.002497 16 17 18 19 20 16 C 0.000000 17 H 1.111162 0.000000 18 H 1.109606 1.767194 0.000000 19 C 4.867840 5.935738 4.880584 0.000000 20 H 4.808164 5.803651 5.053979 1.098067 0.000000 21 H 5.914803 6.987535 5.838056 1.096950 1.868455 22 O 4.209375 5.234576 4.002581 1.458237 2.083590 23 O 4.617368 5.717719 4.618758 1.458236 2.083588 21 22 23 21 H 0.000000 22 O 2.082136 0.000000 23 O 2.082136 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): 1.7663574 0.8439732 0.8111841 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 365.7863279756 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553160544700E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=6.88D-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 -0.000729494 -0.000000034 -0.000413635 2 6 0.000530108 0.000000839 0.000268534 3 6 0.000529801 -0.000000737 0.000268358 4 6 -0.000729543 -0.000000066 -0.000413655 5 1 -0.000072806 -0.000001138 -0.000042730 6 1 -0.000072819 0.000001132 -0.000042733 7 6 0.000538958 -0.000000479 0.000276977 8 1 0.000049121 -0.000000336 0.000025890 9 6 0.000538911 0.000000616 0.000276971 10 1 0.000049131 0.000000350 0.000025900 11 1 0.000048366 0.000000241 0.000025375 12 1 0.000048403 -0.000000233 0.000025393 13 6 0.000427381 -0.000000480 0.000193591 14 1 0.000034975 -0.000000332 0.000005615 15 1 0.000026016 0.000000950 0.000020725 16 6 0.000427965 0.000000521 0.000193986 17 1 0.000035061 0.000000284 0.000005731 18 1 0.000026147 -0.000000885 0.000020729 19 6 -0.000274874 -0.000000066 -0.000048906 20 1 0.000005491 0.000000008 -0.000031065 21 1 -0.000011762 -0.000000013 0.000031707 22 8 -0.000712215 -0.000007820 -0.000336368 23 8 -0.000712323 0.000007679 -0.000336390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729543 RMS 0.000259318 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 = 0.000000045 at pt 35 Maximum DWI gradient std dev = 0.005611087 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.02423 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067920 0.673098 -1.335529 2 6 0 1.471599 1.420958 0.587533 3 6 0 1.472487 -1.421049 0.586228 4 6 0 -1.067656 -0.672304 -1.336024 5 1 0 -0.591984 1.450638 -1.890352 6 1 0 -0.591413 -1.449251 -1.891416 7 6 0 0.792523 0.730282 1.515298 8 1 0 0.212298 1.224754 2.291203 9 6 0 0.793009 -0.731650 1.514647 10 1 0 0.213156 -1.227196 2.290147 11 1 0 1.471778 -2.509608 0.565337 12 1 0 1.470163 2.509535 0.567606 13 6 0 2.288097 -0.770848 -0.491531 14 1 0 3.334799 -1.132885 -0.402335 15 1 0 1.931387 -1.136683 -1.476544 16 6 0 2.287754 0.772256 -0.490717 17 1 0 3.334271 1.134670 -0.400862 18 1 0 1.931141 1.138967 -1.475436 19 6 0 -2.455353 -0.000498 0.355852 20 1 0 -2.073991 -0.000804 1.385623 21 1 0 -3.545477 -0.000667 0.233987 22 8 0 -1.917280 1.166794 -0.332940 23 8 0 -1.916822 -1.167070 -0.333800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.272097 0.000000 3 C 3.812121 2.842007 0.000000 4 C 1.345402 3.811776 3.272308 0.000000 5 H 1.067198 3.224774 4.317647 2.245090 0.000000 6 H 2.245091 4.317326 3.224779 1.067199 2.899889 7 C 3.404664 1.341239 2.440029 3.682058 3.746228 8 H 3.885418 2.127634 3.390470 4.288810 4.264188 9 C 3.682374 2.440029 1.341239 3.404691 4.274881 10 H 4.289265 3.390470 2.127635 3.885550 5.029475 11 H 4.493660 3.930628 1.088760 3.666004 5.096379 12 H 3.665554 1.088760 3.930628 4.493154 3.378649 13 C 3.749689 2.575861 1.499849 3.461786 3.896995 14 H 4.849367 3.312622 2.128028 4.523883 4.930356 15 H 3.505858 3.318636 2.132248 3.038035 3.637701 16 C 3.461804 1.499849 2.575860 3.749677 3.272930 17 H 4.523930 2.128012 3.312444 4.849396 4.211163 18 H 3.038252 2.132262 3.318811 3.506126 2.575937 19 C 2.288989 4.182722 4.183176 2.288988 3.259351 20 H 2.978421 3.902507 3.903029 2.978420 3.877505 21 H 3.009257 5.226573 5.226999 3.009257 3.916915 22 O 1.403685 3.520848 4.362604 2.260601 2.064584 23 O 2.260601 4.362125 3.521132 1.403684 3.321212 6 7 8 9 10 6 H 0.000000 7 C 4.274499 0.000000 8 H 5.028972 1.087747 0.000000 9 C 3.746043 1.461932 2.183525 0.000000 10 H 4.264048 2.183524 2.451950 1.087747 0.000000 11 H 3.378868 3.443937 4.302368 2.126747 2.490719 12 H 5.095966 2.126748 2.490717 3.443937 4.302367 13 C 3.272841 2.918475 4.004370 2.502315 3.500195 14 H 4.211008 3.689427 4.750118 3.208817 4.123470 15 H 2.575722 3.705898 4.767344 3.226016 4.141071 16 C 3.897006 2.502313 3.500193 2.918472 4.004368 17 H 4.930456 3.208688 4.123354 3.689219 4.749873 18 H 3.638020 3.226138 4.141178 3.706096 4.767579 19 C 3.259350 3.525203 3.516133 3.525513 3.516707 20 H 3.877502 2.961116 2.747579 2.961498 2.748317 21 H 3.916915 4.581953 4.455859 4.582236 4.456399 22 O 3.321213 3.309012 3.380029 3.789899 4.141320 23 O 2.064583 3.789414 4.140606 3.309007 3.380165 11 12 13 14 15 11 H 0.000000 12 H 5.019144 0.000000 13 C 2.192404 3.542837 0.000000 14 H 2.510498 4.205339 1.111130 0.000000 15 H 2.503086 4.205494 1.109652 1.767343 0.000000 16 C 3.542837 2.192405 1.543104 2.175701 2.177819 17 H 4.205137 2.510594 2.175706 2.267555 2.878231 18 H 4.205695 2.502994 2.177815 2.878040 2.275650 19 C 4.664963 4.664201 4.879735 5.948362 4.887952 20 H 4.420345 4.419500 4.810873 5.808048 5.052255 21 H 5.619380 5.618635 5.928756 7.001787 5.849145 22 O 5.080211 3.753492 4.633012 5.733905 4.628831 23 O 3.754126 5.079529 4.226490 5.252179 4.014412 16 17 18 19 20 16 C 0.000000 17 H 1.111133 0.000000 18 H 1.109650 1.767343 0.000000 19 C 4.879640 5.948190 4.888079 0.000000 20 H 4.810727 5.807765 5.052309 1.098119 0.000000 21 H 5.928675 7.001640 5.849294 1.096915 1.868565 22 O 4.226448 5.252089 4.014525 1.458261 2.083580 23 O 4.632933 5.733802 4.629034 1.458261 2.083577 21 22 23 21 H 0.000000 22 O 2.082162 0.000000 23 O 2.082162 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): 1.7632705 0.8363605 0.8047963 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 365.2663872639 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554674135563E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000642765 0.000000018 -0.000361287 2 6 0.000466232 0.000000689 0.000234690 3 6 0.000466018 -0.000000594 0.000234572 4 6 -0.000642829 -0.000000119 -0.000361318 5 1 -0.000064357 -0.000001119 -0.000037094 6 1 -0.000064374 0.000001112 -0.000037099 7 6 0.000478543 -0.000000361 0.000245725 8 1 0.000043675 -0.000000281 0.000022950 9 6 0.000478553 0.000000485 0.000245759 10 1 0.000043696 0.000000295 0.000022966 11 1 0.000042263 0.000000223 0.000021986 12 1 0.000042284 -0.000000215 0.000021994 13 6 0.000376455 -0.000000517 0.000169312 14 1 0.000030684 -0.000000240 0.000005047 15 1 0.000023346 0.000000818 0.000018203 16 6 0.000377065 0.000000554 0.000169733 17 1 0.000030778 0.000000188 0.000005180 18 1 0.000023492 -0.000000746 0.000018200 19 6 -0.000252156 -0.000000057 -0.000052686 20 1 0.000001848 0.000000006 -0.000027688 21 1 -0.000010786 -0.000000010 0.000025188 22 8 -0.000623766 -0.000006953 -0.000292147 23 8 -0.000623899 0.000006825 -0.000292187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642829 RMS 0.000228208 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 = 0.000000042 at pt 35 Maximum DWI gradient std dev = 0.005650321 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.28211 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081148 0.673100 -1.343053 2 6 0 1.481215 1.420954 0.592385 3 6 0 1.482099 -1.421043 0.591079 4 6 0 -1.080886 -0.672309 -1.343548 5 1 0 -0.607393 1.450586 -1.899838 6 1 0 -0.606826 -1.449201 -1.900904 7 6 0 0.802460 0.730278 1.520361 8 1 0 0.223101 1.224677 2.296955 9 6 0 0.802946 -0.731643 1.519712 10 1 0 0.223965 -1.227115 2.295905 11 1 0 1.482146 -2.509619 0.570721 12 1 0 1.480534 2.509548 0.572990 13 6 0 2.295889 -0.770843 -0.488021 14 1 0 3.342700 -1.133013 -0.401028 15 1 0 1.936866 -1.136533 -1.472294 16 6 0 2.295560 0.772252 -0.487198 17 1 0 3.342192 1.134781 -0.399518 18 1 0 1.936662 1.138834 -1.471181 19 6 0 -2.460713 -0.000499 0.354717 20 1 0 -2.072708 -0.000803 1.382054 21 1 0 -3.551552 -0.000669 0.239712 22 8 0 -1.926920 1.166780 -0.337468 23 8 0 -1.926464 -1.167059 -0.338328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.297107 0.000000 3 C 3.833606 2.841997 0.000000 4 C 1.345409 3.833268 3.297313 0.000000 5 H 1.067210 3.251821 4.337845 2.245069 0.000000 6 H 2.245070 4.337533 3.251827 1.067211 2.899787 7 C 3.427884 1.341224 2.440011 3.703541 3.768858 8 H 3.905760 2.127660 3.390417 4.307227 4.284137 9 C 3.703854 2.440011 1.341224 3.427915 4.294706 10 H 4.307685 3.390417 2.127661 3.905901 5.046335 11 H 4.512506 3.930633 1.088767 3.689074 5.114006 12 H 3.688628 1.088767 3.930633 4.512006 3.405248 13 C 3.770999 2.575839 1.499824 3.484859 3.918803 14 H 4.870307 3.312815 2.128162 4.546285 4.952237 15 H 3.521347 3.318321 2.131963 3.055962 3.653660 16 C 3.484892 1.499823 2.575838 3.771004 3.298912 17 H 4.546355 2.128145 3.312622 4.870358 4.236734 18 H 3.056224 2.131978 3.318511 3.521665 2.598682 19 C 2.288964 4.197119 4.197568 2.288963 3.259365 20 H 2.977170 3.908368 3.908884 2.977169 3.876144 21 H 3.010317 5.241578 5.242000 3.010316 3.918149 22 O 1.403656 3.541838 4.379548 2.260579 2.064630 23 O 2.260579 4.379077 3.542119 1.403655 3.321194 6 7 8 9 10 6 H 0.000000 7 C 4.294330 0.000000 8 H 5.045832 1.087744 0.000000 9 C 3.768681 1.461921 2.183464 0.000000 10 H 4.284010 2.183463 2.451793 1.087744 0.000000 11 H 3.405470 3.443940 4.302331 2.126757 2.490802 12 H 5.113601 2.126757 2.490800 3.443940 4.302331 13 C 3.298812 2.918440 4.004329 2.502280 3.500185 14 H 4.236551 3.690042 4.750760 3.209469 4.124174 15 H 2.598430 3.705110 4.766502 3.225183 4.140236 16 C 3.918834 2.502279 3.500183 2.918438 4.004326 17 H 4.952360 3.209330 4.124049 3.689817 4.750494 18 H 3.654028 3.225315 4.140352 3.705325 4.766758 19 C 3.259364 3.541336 3.532167 3.541646 3.532746 20 H 3.876141 2.969881 2.758548 2.970263 2.759288 21 H 3.918149 4.596930 4.470093 4.597214 4.470641 22 O 3.321195 3.330402 3.400901 3.808582 4.158328 23 O 2.064628 3.808101 4.157613 3.330402 3.401049 11 12 13 14 15 11 H 0.000000 12 H 5.019168 0.000000 13 C 2.192363 3.542811 0.000000 14 H 2.510180 4.205309 1.111103 0.000000 15 H 2.503207 4.205393 1.109693 1.767482 0.000000 16 C 3.542811 2.192364 1.543095 2.175767 2.177736 17 H 4.205090 2.510284 2.175772 2.267794 2.878307 18 H 4.205611 2.503107 2.177731 2.878100 2.275367 19 C 4.678513 4.677756 4.891717 5.960985 4.895635 20 H 4.425992 4.425152 4.814019 5.812738 5.051125 21 H 5.634050 5.633308 5.942670 7.015944 5.860366 22 O 5.095336 3.773950 4.648566 5.749955 4.639172 23 O 3.774581 5.094661 4.243543 5.269647 4.026429 16 17 18 19 20 16 C 0.000000 17 H 1.111105 0.000000 18 H 1.109691 1.767482 0.000000 19 C 4.891635 5.960825 4.895803 0.000000 20 H 4.813883 5.812460 5.051214 1.098167 0.000000 21 H 5.942602 7.015809 5.860556 1.096885 1.868669 22 O 4.243513 5.269574 4.026580 1.458285 2.083569 23 O 4.648502 5.749865 4.639422 1.458285 2.083567 21 22 23 21 H 0.000000 22 O 2.082188 0.000000 23 O 2.082188 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): 1.7602621 0.8288192 0.7984341 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 364.7490885577 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556003611449E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000564016 0.000000040 -0.000314341 2 6 0.000408161 0.000000570 0.000204209 3 6 0.000408039 -0.000000480 0.000204146 4 6 -0.000564090 -0.000000142 -0.000314379 5 1 -0.000056697 -0.000001105 -0.000032037 6 1 -0.000056715 0.000001099 -0.000032043 7 6 0.000422279 -0.000000256 0.000216547 8 1 0.000038566 -0.000000232 0.000020178 9 6 0.000422359 0.000000370 0.000216627 10 1 0.000038600 0.000000246 0.000020202 11 1 0.000036773 0.000000206 0.000018976 12 1 0.000036776 -0.000000197 0.000018972 13 6 0.000330286 -0.000000541 0.000147651 14 1 0.000026804 -0.000000161 0.000004540 15 1 0.000020884 0.000000706 0.000015943 16 6 0.000330946 0.000000572 0.000148112 17 1 0.000026909 0.000000105 0.000004694 18 1 0.000021048 -0.000000625 0.000015933 19 6 -0.000228711 -0.000000050 -0.000053577 20 1 -0.000000767 0.000000003 -0.000024603 21 1 -0.000009677 -0.000000007 0.000019960 22 8 -0.000543796 -0.000006220 -0.000252824 23 8 -0.000543960 0.000006101 -0.000252884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564090 RMS 0.000199917 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 = 0.000000039 at pt 42 Maximum DWI gradient std dev = 0.005747864 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.53999 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094388 0.673102 -1.350538 2 6 0 1.490820 1.420950 0.597204 3 6 0 1.491702 -1.421037 0.595897 4 6 0 -1.094127 -0.672313 -1.351034 5 1 0 -0.622827 1.450537 -1.909278 6 1 0 -0.622266 -1.449154 -1.910346 7 6 0 0.812456 0.730274 1.525446 8 1 0 0.233970 1.224602 2.302731 9 6 0 0.812946 -0.731636 1.524799 10 1 0 0.234846 -1.227037 2.301691 11 1 0 1.492444 -2.509628 0.576028 12 1 0 1.490831 2.509559 0.578295 13 6 0 2.303696 -0.770838 -0.484525 14 1 0 3.350612 -1.133134 -0.399680 15 1 0 1.942431 -1.136391 -1.468072 16 6 0 2.303384 0.772249 -0.483688 17 1 0 3.350128 1.134881 -0.398119 18 1 0 1.942283 1.138716 -1.466953 19 6 0 -2.466251 -0.000500 0.353429 20 1 0 -2.071992 -0.000804 1.378428 21 1 0 -3.557728 -0.000672 0.244905 22 8 0 -1.936518 1.166768 -0.341934 23 8 0 -1.936065 -1.167049 -0.342795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.322089 0.000000 3 C 3.855112 2.841987 0.000000 4 C 1.345415 3.854780 3.322294 0.000000 5 H 1.067223 3.278846 4.358104 2.245051 0.000000 6 H 2.245052 4.357802 3.278858 1.067224 2.899692 7 C 3.451174 1.341210 2.439995 3.725110 3.791588 8 H 3.926202 2.127687 3.390366 4.325752 4.304203 9 C 3.725422 2.439994 1.341210 3.451211 4.314650 10 H 4.326218 3.390365 2.127688 3.926357 5.063325 11 H 4.531349 3.930635 1.088773 3.712095 5.131669 12 H 3.711646 1.088773 3.930635 4.530852 3.431776 13 C 3.792349 2.575818 1.499801 3.507955 3.940681 14 H 4.891282 3.312997 2.128287 4.568713 4.974179 15 H 3.536997 3.318028 2.131700 3.074045 3.669797 16 C 3.508006 1.499800 2.575817 3.792378 3.324919 17 H 4.568813 2.128268 3.312783 4.891360 4.262347 18 H 3.074364 2.131717 3.318238 3.537379 2.621578 19 C 2.288941 4.211693 4.212138 2.288940 3.259381 20 H 2.976090 3.914757 3.915269 2.976088 3.874981 21 H 3.011221 5.256707 5.257127 3.011221 3.919203 22 O 1.403628 3.562757 4.396471 2.260558 2.064674 23 O 2.260558 4.396007 3.563038 1.403627 3.321178 6 7 8 9 10 6 H 0.000000 7 C 4.314279 0.000000 8 H 5.062819 1.087741 0.000000 9 C 3.791423 1.461910 2.183405 0.000000 10 H 4.304095 2.183404 2.451639 1.087741 0.000000 11 H 3.432006 3.443943 4.302294 2.126767 2.490884 12 H 5.131269 2.126768 2.490883 3.443943 4.302294 13 C 3.324806 2.918410 4.004291 2.502250 3.500179 14 H 4.262129 3.690614 4.751358 3.210073 4.124829 15 H 2.621278 3.704380 4.765720 3.224413 4.139465 16 C 3.940738 2.502249 3.500176 2.918407 4.004288 17 H 4.974332 3.209920 4.124692 3.690365 4.751064 18 H 3.670229 3.224559 4.139593 3.704619 4.766004 19 C 3.259380 3.557749 3.548499 3.558061 3.549090 20 H 3.874979 2.979284 2.770093 2.979665 2.770842 21 H 3.919203 4.612221 4.484743 4.612508 4.485305 22 O 3.321179 3.351789 3.421785 3.827294 4.175389 23 O 2.064672 3.826817 4.174669 3.351799 3.421953 11 12 13 14 15 11 H 0.000000 12 H 5.019187 0.000000 13 C 2.192326 3.542787 0.000000 14 H 2.509886 4.205286 1.111076 0.000000 15 H 2.503320 4.205295 1.109732 1.767610 0.000000 16 C 3.542787 2.192327 1.543087 2.175828 2.177660 17 H 4.205044 2.510001 2.175833 2.268016 2.878382 18 H 4.205537 2.503209 2.177655 2.878153 2.275107 19 C 4.692179 4.691424 4.903874 5.973770 4.903528 20 H 4.432071 4.431234 4.817695 5.817944 5.050516 21 H 5.648783 5.648040 5.956636 7.030158 5.871618 22 O 5.110413 3.794288 4.664125 5.765989 4.649621 23 O 3.794922 5.109742 4.260592 5.287092 4.038554 16 17 18 19 20 16 C 0.000000 17 H 1.111079 0.000000 18 H 1.109730 1.767611 0.000000 19 C 4.903807 5.973623 4.903751 0.000000 20 H 4.817572 5.817670 5.050653 1.098209 0.000000 21 H 5.956584 7.030038 5.871864 1.096859 1.868766 22 O 4.260576 5.287040 4.038756 1.458308 2.083559 23 O 4.664082 5.765915 4.649932 1.458307 2.083557 21 22 23 21 H 0.000000 22 O 2.082215 0.000000 23 O 2.082215 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): 1.7573307 0.8213518 0.7921010 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 364.2346314376 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557165804638E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.000492710 0.000000071 -0.000272247 2 6 0.000355401 0.000000473 0.000176756 3 6 0.000355374 -0.000000389 0.000176753 4 6 -0.000492797 -0.000000173 -0.000272293 5 1 -0.000049766 -0.000001098 -0.000027510 6 1 -0.000049787 0.000001092 -0.000027516 7 6 0.000370110 -0.000000163 0.000189426 8 1 0.000033812 -0.000000185 0.000017602 9 6 0.000370268 0.000000269 0.000189560 10 1 0.000033862 0.000000198 0.000017634 11 1 0.000031848 0.000000190 0.000016306 12 1 0.000031834 -0.000000180 0.000016291 13 6 0.000288553 -0.000000549 0.000128351 14 1 0.000023302 -0.000000102 0.000004103 15 1 0.000018631 0.000000615 0.000013911 16 6 0.000289284 0.000000572 0.000128873 17 1 0.000023424 0.000000039 0.000004284 18 1 0.000018821 -0.000000522 0.000013892 19 6 -0.000205032 -0.000000044 -0.000052244 20 1 -0.000002548 0.000000000 -0.000021833 21 1 -0.000008437 -0.000000004 0.000015812 22 8 -0.000471629 -0.000005627 -0.000217919 23 8 -0.000471818 0.000005515 -0.000217992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492797 RMS 0.000174237 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 = 0.000000037 at pt 47 Maximum DWI gradient std dev = 0.005930844 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 9.79787 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.107645 0.673104 -1.357991 2 6 0 1.500411 1.420946 0.601988 3 6 0 1.501294 -1.421031 0.600683 4 6 0 -1.107388 -0.672318 -1.358488 5 1 0 -0.638298 1.450492 -1.918682 6 1 0 -0.637744 -1.449112 -1.919755 7 6 0 0.822495 0.730271 1.530540 8 1 0 0.244879 1.224529 2.308513 9 6 0 0.822990 -0.731630 1.529899 10 1 0 0.245775 -1.226960 2.307487 11 1 0 1.502676 -2.509635 0.581262 12 1 0 1.501054 2.509568 0.583520 13 6 0 2.311525 -0.770834 -0.481033 14 1 0 3.358541 -1.133251 -0.398275 15 1 0 1.948096 -1.136256 -1.463873 16 6 0 2.311236 0.772246 -0.480181 17 1 0 3.358087 1.134970 -0.396645 18 1 0 1.948023 1.138611 -1.462747 19 6 0 -2.471937 -0.000501 0.352015 20 1 0 -2.071763 -0.000804 1.374760 21 1 0 -3.563987 -0.000673 0.249644 22 8 0 -1.946075 1.166758 -0.346340 23 8 0 -1.945626 -1.167041 -0.347204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.347050 0.000000 3 C 3.876643 2.841977 0.000000 4 C 1.345422 3.876317 3.347258 0.000000 5 H 1.067237 3.305863 4.378435 2.245036 0.000000 6 H 2.245036 4.378142 3.305885 1.067237 2.899605 7 C 3.474524 1.341198 2.439980 3.746757 3.814416 8 H 3.946725 2.127714 3.390317 4.344370 4.324378 9 C 3.747070 2.439979 1.341198 3.474573 4.334712 10 H 4.344850 3.390316 2.127715 3.946904 5.080437 11 H 4.550198 3.930636 1.088778 3.735076 5.149378 12 H 3.734618 1.088779 3.930636 4.549699 3.458249 13 C 3.813757 2.575799 1.499780 3.531090 3.962648 14 H 4.912310 3.313169 2.128403 4.591186 4.996207 15 H 3.552823 3.317753 2.131459 3.092301 3.686129 16 C 3.531166 1.499780 2.575798 3.813814 3.350978 17 H 4.591325 2.128382 3.312926 4.912422 4.288035 18 H 3.092698 2.131478 3.317993 3.553290 2.644656 19 C 2.288920 4.226411 4.226854 2.288919 3.259399 20 H 2.975164 3.921604 3.922113 2.975163 3.873996 21 H 3.011989 5.271933 5.272353 3.011988 3.920099 22 O 1.403600 3.583602 4.413371 2.260539 2.064714 23 O 2.260539 4.412915 3.583888 1.403599 3.321164 6 7 8 9 10 6 H 0.000000 7 C 4.334345 0.000000 8 H 5.079925 1.087737 0.000000 9 C 3.814267 1.461901 2.183348 0.000000 10 H 4.324296 2.183347 2.451489 1.087738 0.000000 11 H 3.458496 3.443946 4.302258 2.126778 2.490965 12 H 5.148980 2.126778 2.490964 3.443946 4.302258 13 C 3.350847 2.918382 4.004256 2.502223 3.500175 14 H 4.287769 3.691147 4.751917 3.210634 4.125438 15 H 2.644291 3.703702 4.764992 3.223702 4.138754 16 C 3.962738 2.502222 3.500172 2.918380 4.004254 17 H 4.996400 3.210460 4.125284 3.690864 4.751582 18 H 3.686647 3.223868 4.138899 3.703975 4.765317 19 C 3.259398 3.574385 3.565063 3.574703 3.565674 20 H 3.873994 2.989225 2.782116 2.989610 2.782880 21 H 3.920097 4.627764 4.499725 4.628057 4.500309 22 O 3.321165 3.373156 3.442654 3.846020 4.192480 23 O 2.064712 3.845544 4.191748 3.373179 3.442850 11 12 13 14 15 11 H 0.000000 12 H 5.019203 0.000000 13 C 2.192290 3.542763 0.000000 14 H 2.509614 4.205271 1.111052 0.000000 15 H 2.503427 4.205199 1.109770 1.767729 0.000000 16 C 3.542763 2.192291 1.543080 2.175884 2.177591 17 H 4.204996 2.509744 2.175891 2.268221 2.878458 18 H 4.205473 2.503300 2.177585 2.878197 2.274868 19 C 4.705937 4.705178 4.916187 5.986695 4.911626 20 H 4.438522 4.437685 4.821838 5.823597 5.050381 21 H 5.663561 5.662810 5.970652 7.044425 5.882920 22 O 5.125445 3.814509 4.679697 5.782013 4.660184 23 O 3.815153 5.124773 4.277643 5.304520 4.050799 16 17 18 19 20 16 C 0.000000 17 H 1.111055 0.000000 18 H 1.109767 1.767729 0.000000 19 C 4.916140 5.986565 4.911923 0.000000 20 H 4.821731 5.823326 5.050583 1.098247 0.000000 21 H 5.970619 7.044322 5.883240 1.096838 1.868855 22 O 4.277645 5.304495 4.051069 1.458329 2.083551 23 O 4.679679 5.781961 4.660577 1.458329 2.083549 21 22 23 21 H 0.000000 22 O 2.082242 0.000000 23 O 2.082242 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): 1.7544749 0.8139603 0.7858005 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 363.7231999486 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558176309274E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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=3.94D-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=1.36D-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 -0.000428314 0.000000092 -0.000234596 2 6 0.000307562 0.000000397 0.000152067 3 6 0.000307647 -0.000000314 0.000152130 4 6 -0.000428410 -0.000000197 -0.000234648 5 1 -0.000043518 -0.000001099 -0.000023462 6 1 -0.000043542 0.000001094 -0.000023469 7 6 0.000321965 -0.000000081 0.000164360 8 1 0.000029402 -0.000000141 0.000015211 9 6 0.000322208 0.000000179 0.000164555 10 1 0.000029471 0.000000155 0.000015254 11 1 0.000027427 0.000000175 0.000013935 12 1 0.000027392 -0.000000163 0.000013906 13 6 0.000250916 -0.000000541 0.000111184 14 1 0.000020155 -0.000000059 0.000003724 15 1 0.000016572 0.000000539 0.000012084 16 6 0.000251755 0.000000555 0.000111790 17 1 0.000020302 -0.000000014 0.000003944 18 1 0.000016797 -0.000000429 0.000012051 19 6 -0.000181561 -0.000000041 -0.000049289 20 1 -0.000003670 -0.000000001 -0.000019374 21 1 -0.000007097 -0.000000002 0.000012548 22 8 -0.000406620 -0.000005163 -0.000186906 23 8 -0.000406838 0.000005058 -0.000186998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428410 RMS 0.000150979 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 = 0.000000036 at pt 14 Maximum DWI gradient std dev = 0.006223169 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.05575 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120931 0.673106 -1.365422 2 6 0 1.509984 1.420942 0.606736 3 6 0 1.510871 -1.421024 0.605435 4 6 0 -1.120677 -0.672323 -1.365921 5 1 0 -0.653823 1.450450 -1.928067 6 1 0 -0.653279 -1.449074 -1.929145 7 6 0 0.832557 0.730268 1.535631 8 1 0 0.255800 1.224458 2.314279 9 6 0 0.833062 -0.731624 1.534998 10 1 0 0.256726 -1.226885 2.313277 11 1 0 1.512841 -2.509640 0.586424 12 1 0 1.511202 2.509575 0.588667 13 6 0 2.319387 -0.770830 -0.477539 14 1 0 3.366494 -1.133365 -0.396798 15 1 0 1.953875 -1.136125 -1.459694 16 6 0 2.319129 0.772244 -0.476665 17 1 0 3.366082 1.135045 -0.395070 18 1 0 1.953910 1.138522 -1.458559 19 6 0 -2.477737 -0.000503 0.350503 20 1 0 -2.071935 -0.000806 1.371064 21 1 0 -3.570305 -0.000674 0.254012 22 8 0 -1.955589 1.166748 -0.350690 23 8 0 -1.955147 -1.167034 -0.351556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.371999 0.000000 3 C 3.898210 2.841967 0.000000 4 C 1.345429 3.897886 3.372216 0.000000 5 H 1.067251 3.332891 4.398852 2.245023 0.000000 6 H 2.245024 4.398567 3.332931 1.067251 2.899525 7 C 3.497927 1.341187 2.439966 3.768473 3.837342 8 H 3.967313 2.127742 3.390269 4.363065 4.344651 9 C 3.768791 2.439965 1.341187 3.497991 4.354893 10 H 4.363568 3.390269 2.127743 3.967528 5.097668 11 H 4.569062 3.930635 1.088783 3.758032 5.167148 12 H 3.757553 1.088784 3.930635 4.568553 3.484685 13 C 3.835241 2.575782 1.499761 3.554289 3.984733 14 H 4.933412 3.313336 2.128510 4.613726 5.018350 15 H 3.568843 3.317494 2.131239 3.110752 3.702680 16 C 3.554396 1.499761 2.575781 3.835338 3.377126 17 H 4.613920 2.128486 3.313051 4.933572 4.313838 18 H 3.111260 2.131261 3.317775 3.569430 2.667960 19 C 2.288902 4.241236 4.241682 2.288901 3.259419 20 H 2.974377 3.928830 3.929339 2.974376 3.873171 21 H 3.012636 5.287225 5.287650 3.012635 3.920854 22 O 1.403573 3.604369 4.430247 2.260521 2.064752 23 O 2.260520 4.429794 3.604666 1.403572 3.321152 6 7 8 9 10 6 H 0.000000 7 C 4.354528 0.000000 8 H 5.097141 1.087734 0.000000 9 C 3.837217 1.461892 2.183293 0.000000 10 H 4.344608 2.183292 2.451343 1.087734 0.000000 11 H 3.484963 3.443949 4.302223 2.126789 2.491045 12 H 5.166746 2.126789 2.491043 3.443949 4.302223 13 C 3.376969 2.918358 4.004225 2.502199 3.500173 14 H 4.313506 3.691646 4.752440 3.211153 4.126004 15 H 2.667504 3.703073 4.764314 3.223045 4.138099 16 C 3.984867 2.502198 3.500170 2.918355 4.004222 17 H 5.018597 3.210950 4.125824 3.691314 4.752047 18 H 3.703315 3.223240 4.138269 3.703394 4.764696 19 C 3.259418 3.591184 3.581783 3.591512 3.582427 20 H 3.873170 2.999604 2.794508 2.999996 2.795299 21 H 3.920852 4.643492 4.514945 4.643798 4.515566 22 O 3.321153 3.394478 3.463471 3.864739 4.209577 23 O 2.064750 3.864262 4.208824 3.394522 3.463712 11 12 13 14 15 11 H 0.000000 12 H 5.019215 0.000000 13 C 2.192258 3.542741 0.000000 14 H 2.509360 4.205266 1.111029 0.000000 15 H 2.503528 4.205101 1.109805 1.767837 0.000000 16 C 3.542742 2.192259 1.543074 2.175936 2.177528 17 H 4.204944 2.509513 2.175944 2.268411 2.878535 18 H 4.205423 2.503380 2.177521 2.878229 2.274648 19 C 4.719761 4.718988 4.928637 5.999740 4.919923 20 H 4.445281 4.444437 4.826383 5.829626 5.050672 21 H 5.678361 5.677592 5.984712 7.058734 5.894286 22 O 5.140430 3.834608 4.695287 5.798036 4.670870 23 O 3.835275 5.139751 4.294704 5.321940 4.063173 16 17 18 19 20 16 C 0.000000 17 H 1.111032 0.000000 18 H 1.109802 1.767837 0.000000 19 C 4.928618 5.999631 4.920324 0.000000 20 H 4.826298 5.829358 5.050967 1.098281 0.000000 21 H 5.984707 7.058656 5.894711 1.096820 1.868936 22 O 4.294732 5.321950 4.063540 1.458350 2.083544 23 O 4.695304 5.798011 4.671378 1.458350 2.083542 21 22 23 21 H 0.000000 22 O 2.082269 0.000000 23 O 2.082269 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): 1.7516936 0.8066466 0.7795356 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 363.2149662679 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559049586626E-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=1.05D-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=6.15D-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 -0.000370341 0.000000107 -0.000200988 2 6 0.000264312 0.000000339 0.000129922 3 6 0.000264526 -0.000000257 0.000130058 4 6 -0.000370455 -0.000000217 -0.000201051 5 1 -0.000037910 -0.000001111 -0.000019849 6 1 -0.000037936 0.000001107 -0.000019856 7 6 0.000277704 -0.000000016 0.000141295 8 1 0.000025325 -0.000000101 0.000013005 9 6 0.000278064 0.000000112 0.000141572 10 1 0.000025421 0.000000117 0.000013062 11 1 0.000023465 0.000000159 0.000011833 12 1 0.000023406 -0.000000144 0.000011789 13 6 0.000217042 -0.000000525 0.000095923 14 1 0.000017337 -0.000000030 0.000003391 15 1 0.000014689 0.000000479 0.000010440 16 6 0.000218045 0.000000523 0.000096652 17 1 0.000017521 -0.000000057 0.000003664 18 1 0.000014965 -0.000000342 0.000010389 19 6 -0.000158673 -0.000000036 -0.000045214 20 1 -0.000004285 -0.000000003 -0.000017212 21 1 -0.000005688 -0.000000001 0.000010000 22 8 -0.000348142 -0.000004814 -0.000159356 23 8 -0.000348391 0.000004712 -0.000159467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370455 RMS 0.000129970 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 = 0.000000031 at pt 64 Maximum DWI gradient std dev = 0.006658634 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.31363 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134258 0.673107 -1.372843 2 6 0 1.519535 1.420939 0.611446 3 6 0 1.520432 -1.421018 0.610154 4 6 0 -1.134009 -0.672329 -1.373345 5 1 0 -0.669426 1.450412 -1.937453 6 1 0 -0.668895 -1.449040 -1.938538 7 6 0 0.842620 0.730266 1.540703 8 1 0 0.266695 1.224390 2.320003 9 6 0 0.843143 -0.731617 1.540082 10 1 0 0.267670 -1.226813 2.319037 11 1 0 1.522944 -2.509643 0.591518 12 1 0 1.521270 2.509581 0.593733 13 6 0 2.327291 -0.770826 -0.474033 14 1 0 3.374482 -1.133481 -0.395232 15 1 0 1.959787 -1.135994 -1.455530 16 6 0 2.327078 0.772242 -0.473127 17 1 0 3.374128 1.135104 -0.393360 18 1 0 1.959979 1.138452 -1.454383 19 6 0 -2.483618 -0.000504 0.348922 20 1 0 -2.072420 -0.000809 1.367354 21 1 0 -3.576656 -0.000673 0.258090 22 8 0 -1.965058 1.166740 -0.354983 23 8 0 -1.964623 -1.167029 -0.355853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.396950 0.000000 3 C 3.919823 2.841956 0.000000 4 C 1.345436 3.919497 3.397184 0.000000 5 H 1.067265 3.359956 4.419376 2.245012 0.000000 6 H 2.245013 4.419097 3.360025 1.067266 2.899452 7 C 3.521372 1.341179 2.439953 3.790252 3.860370 8 H 3.987944 2.127770 3.390225 4.381819 4.365013 9 C 3.790580 2.439953 1.341178 3.521463 4.375199 10 H 4.382360 3.390224 2.127771 3.988213 5.115016 11 H 4.587955 3.930634 1.088788 3.780980 5.184999 12 H 3.780461 1.088788 3.930633 4.587423 3.511110 13 C 3.856829 2.575766 1.499744 3.577578 4.006970 14 H 4.954616 3.313501 2.128610 4.636363 5.040649 15 H 3.585080 3.317245 2.131037 3.129427 3.719476 16 C 3.577732 1.499744 2.575765 3.856981 3.403410 17 H 4.636634 2.128580 3.313153 4.954845 4.339813 18 H 3.130096 2.131065 3.317589 3.585841 2.691551 19 C 2.288886 4.256131 4.256585 2.288885 3.259441 20 H 2.973716 3.936356 3.936868 2.973715 3.872490 21 H 3.013176 5.302546 5.302983 3.013175 3.921485 22 O 1.403546 3.625050 4.447091 2.260503 2.064787 23 O 2.260503 4.446639 3.625367 1.403545 3.321143 6 7 8 9 10 6 H 0.000000 7 C 4.374834 0.000000 8 H 5.114463 1.087730 0.000000 9 C 3.860279 1.461884 2.183239 0.000000 10 H 4.365030 2.183238 2.451203 1.087731 0.000000 11 H 3.511441 3.443951 4.302188 2.126800 2.491122 12 H 5.184583 2.126800 2.491120 3.443951 4.302189 13 C 3.403216 2.918336 4.004196 2.502178 3.500172 14 H 4.339386 3.692116 4.752936 3.211637 4.126530 15 H 2.690960 3.702485 4.763677 3.222438 4.137495 16 C 4.007166 2.502176 3.500170 2.918333 4.004193 17 H 5.040973 3.211390 4.126312 3.691711 4.752455 18 H 3.720282 3.222676 4.137702 3.702877 4.764146 19 C 3.259440 3.608078 3.598576 3.608424 3.599274 20 H 3.872490 3.010312 2.807154 3.010718 2.807990 21 H 3.921482 4.659332 4.530299 4.659657 4.530978 22 O 3.321143 3.415727 3.484192 3.883429 4.226648 23 O 2.064785 3.882946 4.225858 3.415802 3.484501 11 12 13 14 15 11 H 0.000000 12 H 5.019225 0.000000 13 C 2.192227 3.542721 0.000000 14 H 2.509121 4.205277 1.111007 0.000000 15 H 2.503627 4.204996 1.109839 1.767936 0.000000 16 C 3.542721 2.192228 1.543069 2.175984 2.177472 17 H 4.204884 2.509308 2.175993 2.268586 2.878619 18 H 4.205390 2.503446 2.177463 2.878246 2.274446 19 C 4.733621 4.732820 4.941204 6.012881 4.928410 20 H 4.452282 4.451421 4.831262 5.835957 5.051337 21 H 5.693155 5.692353 5.998811 7.073076 5.905730 22 O 5.155367 3.854578 4.710902 5.814063 4.681687 23 O 3.855288 5.154670 4.311783 5.339356 4.075690 16 17 18 19 20 16 C 0.000000 17 H 1.111011 0.000000 18 H 1.109835 1.767936 0.000000 19 C 4.941224 6.012801 4.928963 0.000000 20 H 4.831207 5.835692 5.051767 1.098311 0.000000 21 H 5.998846 7.073032 5.906310 1.096806 1.869008 22 O 4.311846 5.339418 4.076199 1.458370 2.083540 23 O 4.710969 5.814077 4.682362 1.458370 2.083538 21 22 23 21 H 0.000000 22 O 2.082296 0.000000 23 O 2.082297 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): 1.7489861 0.7994122 0.7733091 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 362.7101016049 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559799058274E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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=2.41D-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 -0.000318339 0.000000117 -0.000171055 2 6 0.000225326 0.000000300 0.000110114 3 6 0.000225708 -0.000000215 0.000110347 4 6 -0.000318480 -0.000000235 -0.000171142 5 1 -0.000032902 -0.000001136 -0.000016627 6 1 -0.000032931 0.000001134 -0.000016633 7 6 0.000237184 0.000000033 0.000120172 8 1 0.000021571 -0.000000064 0.000010981 9 6 0.000237701 0.000000062 0.000120564 10 1 0.000021703 0.000000084 0.000011056 11 1 0.000019932 0.000000143 0.000009980 12 1 0.000019839 -0.000000124 0.000009913 13 6 0.000186608 -0.000000497 0.000082356 14 1 0.000014816 -0.000000016 0.000003088 15 1 0.000012962 0.000000432 0.000008963 16 6 0.000187865 0.000000472 0.000083277 17 1 0.000015059 -0.000000092 0.000003440 18 1 0.000013312 -0.000000256 0.000008885 19 6 -0.000136647 -0.000000038 -0.000040419 20 1 -0.000004519 -0.000000005 -0.000015337 21 1 -0.000004231 0.000000001 0.000008024 22 8 -0.000295619 -0.000004574 -0.000134908 23 8 -0.000295915 0.000004471 -0.000135040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318480 RMS 0.000111045 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 = 0.000000030 at pt 16 Maximum DWI gradient std dev = 0.007284979 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.57151 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.147645 0.673108 -1.380270 2 6 0 1.529057 1.420935 0.616113 3 6 0 1.529974 -1.421011 0.614838 4 6 0 -1.147403 -0.672335 -1.380776 5 1 0 -0.685138 1.450376 -1.946865 6 1 0 -0.684625 -1.449011 -1.947961 7 6 0 0.852657 0.730265 1.545735 8 1 0 0.277519 1.224326 2.325652 9 6 0 0.853208 -0.731611 1.545137 10 1 0 0.278574 -1.226743 2.324746 11 1 0 1.532987 -2.509645 0.596547 12 1 0 1.531252 2.509587 0.598714 13 6 0 2.335250 -0.770823 -0.470506 14 1 0 3.382513 -1.133606 -0.393563 15 1 0 1.965845 -1.135855 -1.451375 16 6 0 2.335104 0.772241 -0.469551 17 1 0 3.382247 1.135140 -0.391466 18 1 0 1.966279 1.138405 -1.450211 19 6 0 -2.489537 -0.000506 0.347303 20 1 0 -2.073123 -0.000813 1.363642 21 1 0 -3.583007 -0.000672 0.261969 22 8 0 -1.974476 1.166732 -0.359216 23 8 0 -1.974052 -1.167025 -0.360091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.421918 0.000000 3 C 3.941501 2.841947 0.000000 4 C 1.345443 3.941165 3.422183 0.000000 5 H 1.067280 3.387091 4.440035 2.245004 0.000000 6 H 2.245005 4.439759 3.387208 1.067280 2.899387 7 C 3.544853 1.341171 2.439941 3.812085 3.883508 8 H 4.008589 2.127797 3.390182 4.400605 4.385454 9 C 3.812434 2.439941 1.341171 3.544985 4.395640 10 H 4.401212 3.390182 2.127799 4.008948 5.132481 11 H 4.606898 3.930631 1.088792 3.803946 5.202960 12 H 3.803356 1.088792 3.930631 4.606321 3.537554 13 C 3.878551 2.575751 1.499729 3.600994 4.029405 14 H 4.975955 3.313673 2.128702 4.659130 5.063151 15 H 3.601558 3.316997 2.130853 3.148356 3.736551 16 C 3.601218 1.499728 2.575750 3.878786 3.429896 17 H 4.659520 2.128664 3.313226 4.976286 4.366036 18 H 3.149272 2.130888 3.317439 3.602584 2.715512 19 C 2.288873 4.271048 4.271520 2.288872 3.259466 20 H 2.973168 3.944093 3.944614 2.973168 3.871938 21 H 3.013622 5.317855 5.318313 3.013620 3.922005 22 O 1.403519 3.645631 4.463896 2.260487 2.064819 23 O 2.260487 4.463439 3.645984 1.403518 3.321134 6 7 8 9 10 6 H 0.000000 7 C 4.395269 0.000000 8 H 5.131882 1.087727 0.000000 9 C 3.883468 1.461876 2.183189 0.000000 10 H 4.385565 2.183188 2.451070 1.087727 0.000000 11 H 3.537976 3.443955 4.302156 2.126811 2.491197 12 H 5.202515 2.126811 2.491195 3.443955 4.302156 13 C 3.429644 2.918317 4.004169 2.502159 3.500174 14 H 4.365461 3.692568 4.753415 3.212092 4.127022 15 H 2.714711 3.701926 4.763069 3.221871 4.136935 16 C 4.029692 2.502157 3.500170 2.918314 4.004167 17 H 5.063592 3.211775 4.126744 3.692049 4.752798 18 H 3.737616 3.222178 4.137201 3.702431 4.763672 19 C 3.259465 3.624987 3.615339 3.625364 3.616127 20 H 3.871939 3.021229 2.819920 3.021659 2.820834 21 H 3.922000 4.675194 4.545665 4.675553 4.546438 22 O 3.321135 3.436863 3.504756 3.902059 4.243655 23 O 2.064816 3.901560 4.242800 3.436987 3.505173 11 12 13 14 15 11 H 0.000000 12 H 5.019233 0.000000 13 C 2.192198 3.542701 0.000000 14 H 2.508893 4.205310 1.110986 0.000000 15 H 2.503727 4.204876 1.109870 1.768027 0.000000 16 C 3.542702 2.192199 1.543064 2.176027 2.177421 17 H 4.204806 2.509132 2.176038 2.268747 2.878719 18 H 4.205381 2.503494 2.177409 2.878239 2.274260 19 C 4.747484 4.746632 4.953864 6.026090 4.937073 20 H 4.459451 4.458558 4.836400 5.842512 5.052316 21 H 5.707914 5.707052 6.012937 7.087434 5.917257 22 O 5.170254 3.874406 4.726547 5.830100 4.692637 23 O 3.875192 5.169520 4.328886 5.356774 4.088356 16 17 18 19 20 16 C 0.000000 17 H 1.110992 0.000000 18 H 1.109865 1.768026 0.000000 19 C 4.953943 6.026054 4.937861 0.000000 20 H 4.836391 5.842248 5.052955 1.098337 0.000000 21 H 6.013031 7.087440 5.918077 1.096794 1.869072 22 O 4.329004 5.356914 4.089087 1.458389 2.083538 23 O 4.726686 5.830171 4.693568 1.458389 2.083536 21 22 23 21 H 0.000000 22 O 2.082324 0.000000 23 O 2.082324 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): 1.7463514 0.7922594 0.7671244 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 362.2087935303 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000362 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560437189076E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=6.22D-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 -0.000271889 0.000000127 -0.000144471 2 6 0.000190286 0.000000283 0.000092452 3 6 0.000190905 -0.000000191 0.000092818 4 6 -0.000272054 -0.000000257 -0.000144570 5 1 -0.000028454 -0.000001178 -0.000013749 6 1 -0.000028491 0.000001180 -0.000013758 7 6 0.000200244 0.000000071 0.000100925 8 1 0.000018123 -0.000000030 0.000009134 9 6 0.000200994 0.000000030 0.000101486 10 1 0.000018311 0.000000056 0.000009239 11 1 0.000016793 0.000000129 0.000008354 12 1 0.000016652 -0.000000102 0.000008255 13 6 0.000159296 -0.000000462 0.000070287 14 1 0.000012563 -0.000000018 0.000002797 15 1 0.000011366 0.000000404 0.000007641 16 6 0.000160956 0.000000403 0.000071509 17 1 0.000012898 -0.000000124 0.000003272 18 1 0.000011834 -0.000000166 0.000007521 19 6 -0.000115687 -0.000000039 -0.000035231 20 1 -0.000004473 -0.000000010 -0.000013739 21 1 -0.000002740 0.000000004 0.000006508 22 8 -0.000248538 -0.000004446 -0.000113253 23 8 -0.000248895 0.000004336 -0.000113425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272054 RMS 0.000094058 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 = 0.000000027 at pt 96 Maximum DWI gradient std dev = 0.008178350 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 10.82939 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161114 0.673108 -1.387722 2 6 0 1.538541 1.420933 0.620733 3 6 0 1.539498 -1.421003 0.619490 4 6 0 -1.160882 -0.672342 -1.388234 5 1 0 -0.701003 1.450342 -1.956338 6 1 0 -0.700517 -1.448986 -1.957450 7 6 0 0.862632 0.730265 1.550705 8 1 0 0.288211 1.224267 2.331181 9 6 0 0.863234 -0.731605 1.550144 10 1 0 0.289401 -1.226675 2.330377 11 1 0 1.542981 -2.509646 0.601521 12 1 0 1.541135 2.509592 0.603603 13 6 0 2.343273 -0.770819 -0.466948 14 1 0 3.390593 -1.133753 -0.391786 15 1 0 1.972052 -1.135695 -1.447223 16 6 0 2.343236 0.772241 -0.465915 17 1 0 3.390470 1.135141 -0.389318 18 1 0 1.972886 1.138395 -1.446035 19 6 0 -2.495446 -0.000508 0.345683 20 1 0 -2.073934 -0.000820 1.359943 21 1 0 -3.589315 -0.000668 0.265747 22 8 0 -1.983833 1.166725 -0.363383 23 8 0 -1.983424 -1.167022 -0.364268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.446921 0.000000 3 C 3.963269 2.841937 0.000000 4 C 1.345450 3.962907 3.447245 0.000000 5 H 1.067295 3.414340 4.460870 2.244998 0.000000 6 H 2.245000 4.460588 3.414538 1.067295 2.899328 7 C 3.568356 1.341164 2.439931 3.833963 3.906766 8 H 4.029213 2.127824 3.390142 4.419394 4.405959 9 C 3.834352 2.439931 1.341164 3.568560 4.416237 10 H 4.420116 3.390142 2.127826 4.029724 5.150073 11 H 4.625920 3.930628 1.088796 3.826968 5.221074 12 H 3.826250 1.088796 3.930628 4.625258 3.564055 13 C 3.900446 2.575737 1.499714 3.624578 4.052093 14 H 4.997466 3.313866 2.128789 4.682064 5.085914 15 H 3.618292 3.316734 2.130682 3.167562 3.753932 16 C 3.624916 1.499713 2.575736 3.900812 3.456671 17 H 4.682649 2.128737 3.313256 4.997963 4.392614 18 H 3.168887 2.130731 3.317339 3.619753 2.739964 19 C 2.288863 4.285930 4.286438 2.288862 3.259493 20 H 2.972723 3.951934 3.952478 2.972722 3.871502 21 H 3.013983 5.333091 5.333592 3.013981 3.922428 22 O 1.403493 3.666090 4.480651 2.260472 2.064848 23 O 2.260472 4.480176 3.666506 1.403493 3.321128 6 7 8 9 10 6 H 0.000000 7 C 4.415849 0.000000 8 H 5.149391 1.087723 0.000000 9 C 3.906811 1.461870 2.183141 0.000000 10 H 4.406226 2.183140 2.450942 1.087724 0.000000 11 H 3.564634 3.443958 4.302125 2.126822 2.491269 12 H 5.220568 2.126822 2.491267 3.443958 4.302125 13 C 3.456323 2.918300 4.004145 2.502143 3.500176 14 H 4.391794 3.693022 4.753901 3.212531 4.127493 15 H 2.738815 3.701377 4.762466 3.221332 4.136407 16 C 4.052525 2.502140 3.500172 2.918296 4.004142 17 H 5.086544 3.212098 4.127114 3.692313 4.753057 18 H 3.755419 3.221752 4.136771 3.702069 4.763294 19 C 3.259491 3.641812 3.631944 3.642246 3.632887 20 H 3.871505 3.032210 2.832643 3.032684 2.833693 21 H 3.922421 4.690971 4.560886 4.691389 4.561822 22 O 3.321128 3.457831 3.525077 3.920590 4.260551 23 O 2.064845 3.920058 4.259581 3.458037 3.525678 11 12 13 14 15 11 H 0.000000 12 H 5.019238 0.000000 13 C 2.192171 3.542682 0.000000 14 H 2.508666 4.205383 1.110967 0.000000 15 H 2.503836 4.204722 1.109901 1.768109 0.000000 16 C 3.542684 2.192172 1.543060 2.176066 2.177375 17 H 4.204694 2.508993 2.176081 2.268895 2.878849 18 H 4.205414 2.503518 2.177360 2.878192 2.274090 19 C 4.761315 4.760368 4.966584 6.039334 4.945877 20 H 4.466708 4.465752 4.841709 5.849199 5.053526 21 H 5.722602 5.721631 6.027070 7.101784 5.928857 22 O 5.185090 3.894066 4.742220 5.846148 4.703708 23 O 3.894986 5.184282 4.346013 5.374190 4.101166 16 17 18 19 20 16 C 0.000000 17 H 1.110974 0.000000 18 H 1.109894 1.768108 0.000000 19 C 4.966757 6.039365 4.947054 0.000000 20 H 4.841773 5.848934 5.054510 1.098360 0.000000 21 H 6.027261 7.101871 5.930071 1.096786 1.869129 22 O 4.346223 5.374458 4.102263 1.458408 2.083538 23 O 4.742474 5.846308 4.705057 1.458407 2.083536 21 22 23 21 H 0.000000 22 O 2.082350 0.000000 23 O 2.082351 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): 1.7437887 0.7851907 0.7609852 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 361.7112732647 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000361 0.000000 0.000169 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560975564193E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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=1.04D-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=1.31D-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 -0.000230593 0.000000137 -0.000120900 2 6 0.000158880 0.000000287 0.000076750 3 6 0.000159874 -0.000000178 0.000077325 4 6 -0.000230798 -0.000000284 -0.000121040 5 1 -0.000024536 -0.000001244 -0.000011176 6 1 -0.000024581 0.000001253 -0.000011182 7 6 0.000166700 0.000000094 0.000083469 8 1 0.000014964 0.000000003 0.000007459 9 6 0.000167819 0.000000020 0.000084302 10 1 0.000015241 0.000000032 0.000007609 11 1 0.000014023 0.000000117 0.000006937 12 1 0.000013806 -0.000000078 0.000006790 13 6 0.000134768 -0.000000429 0.000059509 14 1 0.000010537 -0.000000039 0.000002491 15 1 0.000009870 0.000000402 0.000006467 16 6 0.000137112 0.000000311 0.000061238 17 1 0.000011028 -0.000000158 0.000003171 18 1 0.000010536 -0.000000062 0.000006275 19 6 -0.000095919 -0.000000048 -0.000029902 20 1 -0.000004233 -0.000000013 -0.000012426 21 1 -0.000001207 0.000000004 0.000005359 22 8 -0.000206414 -0.000004434 -0.000094150 23 8 -0.000206877 0.000004306 -0.000094374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230798 RMS 0.000078871 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 = 0.000000025 at pt 24 Maximum DWI gradient std dev = 0.009470628 at pt 192 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.08727 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174696 0.673107 -1.395225 2 6 0 1.547969 1.420932 0.625296 3 6 0 1.549003 -1.420995 0.624112 4 6 0 -1.174480 -0.672350 -1.395747 5 1 0 -0.717076 1.450310 -1.965919 6 1 0 -0.716633 -1.448966 -1.967058 7 6 0 0.872496 0.730267 1.555578 8 1 0 0.298679 1.224213 2.336529 9 6 0 0.873190 -0.731597 1.555086 10 1 0 0.300117 -1.226610 2.335910 11 1 0 1.552945 -2.509645 0.606456 12 1 0 1.550890 2.509597 0.608378 13 6 0 2.351364 -0.770814 -0.463356 14 1 0 3.398716 -1.133950 -0.389924 15 1 0 1.978380 -1.135484 -1.443071 16 6 0 2.351518 0.772241 -0.462182 17 1 0 3.398845 1.135080 -0.386794 18 1 0 1.979926 1.138450 -1.441841 19 6 0 -2.501280 -0.000511 0.344106 20 1 0 -2.074716 -0.000833 1.356274 21 1 0 -3.595522 -0.000661 0.269546 22 8 0 -1.993110 1.166717 -0.367475 23 8 0 -1.992726 -1.167022 -0.368375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.471981 0.000000 3 C 3.985163 2.841928 0.000000 4 C 1.345457 3.984743 3.472415 0.000000 5 H 1.067311 3.441757 4.481938 2.244994 0.000000 6 H 2.244996 4.481633 3.442100 1.067311 2.899276 7 C 3.591866 1.341159 2.439922 3.855874 3.930158 8 H 4.049758 2.127850 3.390105 4.438135 4.426504 9 C 3.856341 2.439922 1.341159 3.592197 4.437019 10 H 4.439072 3.390105 2.127852 4.050544 5.167815 11 H 4.645069 3.930625 1.088800 3.850107 5.239404 12 H 3.849148 1.088800 3.930624 4.644238 3.590650 13 C 3.922549 2.575725 1.499701 3.648373 4.075097 14 H 5.019182 3.314115 2.128873 4.705197 5.109002 15 H 3.635269 3.316423 2.130523 3.187046 3.771629 16 C 3.648915 1.499700 2.575724 3.923143 3.483859 17 H 4.706127 2.128797 3.313211 5.019970 4.419708 18 H 3.189100 2.130596 3.317321 3.637500 2.765093 19 C 2.288855 4.300697 4.301276 2.288855 3.259522 20 H 2.972368 3.959746 3.960336 2.972369 3.871171 21 H 3.014270 5.348176 5.348758 3.014268 3.922763 22 O 1.403468 3.686389 4.497340 2.260457 2.064875 23 O 2.260458 4.496822 3.686920 1.403467 3.321123 6 7 8 9 10 6 H 0.000000 7 C 4.436591 0.000000 8 H 5.166972 1.087720 0.000000 9 C 3.930350 1.461864 2.183096 0.000000 10 H 4.427048 2.183094 2.450823 1.087720 0.000000 11 H 3.591518 3.443961 4.302096 2.126833 2.491338 12 H 5.238774 2.126833 2.491335 3.443961 4.302096 13 C 3.483334 2.918285 4.004123 2.502128 3.500178 14 H 4.418448 3.693517 4.754441 3.212979 4.127962 15 H 2.763318 3.700797 4.761821 3.220794 4.135887 16 C 4.075778 2.502124 3.500173 2.918280 4.004119 17 H 5.109959 3.212339 4.127404 3.692467 4.753189 18 H 3.773858 3.221418 4.136427 3.701826 4.763052 19 C 3.259519 3.658424 3.648215 3.658963 3.649442 20 H 3.871177 3.043072 2.845108 3.043631 2.846409 21 H 3.922752 4.706519 4.575756 4.707045 4.576988 22 O 3.321123 3.478551 3.545031 3.938974 4.277288 23 O 2.064871 3.938374 4.276102 3.478904 3.545960 11 12 13 14 15 11 H 0.000000 12 H 5.019242 0.000000 13 C 2.192146 3.542664 0.000000 14 H 2.508422 4.205533 1.110948 0.000000 15 H 2.503972 4.204498 1.109930 1.768184 0.000000 16 C 3.542666 2.192147 1.543056 2.176100 2.177336 17 H 4.204511 2.508905 2.176123 2.269032 2.879046 18 H 4.205524 2.503501 2.177313 2.878071 2.273935 19 C 4.775073 4.773946 4.979309 6.052557 4.954747 20 H 4.473956 4.472876 4.847072 5.855904 5.054834 21 H 5.737179 5.736006 6.041170 7.116081 5.940477 22 O 5.199874 3.913509 4.757907 5.862198 4.714845 23 O 3.914679 5.198921 4.363155 5.391586 4.114079 16 17 18 19 20 16 C 0.000000 17 H 1.110959 0.000000 18 H 1.109919 1.768182 0.000000 19 C 4.979649 6.052707 4.956617 0.000000 20 H 4.847264 5.855634 5.056435 1.098381 0.000000 21 H 6.041531 7.116310 5.942394 1.096779 1.869179 22 O 4.363528 5.392083 4.115832 1.458426 2.083541 23 O 4.758361 5.862512 4.716937 1.458425 2.083538 21 22 23 21 H 0.000000 22 O 2.082377 0.000000 23 O 2.082378 2.333740 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): 1.7412964 0.7782101 0.7548966 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 361.2178649838 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000360 0.000000 0.000167 Rot= 1.000000 -0.000001 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561424965475E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 -0.000194091 0.000000139 -0.000100052 2 6 0.000130771 0.000000320 0.000062813 3 6 0.000132403 -0.000000179 0.000063748 4 6 -0.000194369 -0.000000325 -0.000100252 5 1 -0.000021123 -0.000001340 -0.000008857 6 1 -0.000021184 0.000001363 -0.000008862 7 6 0.000136332 0.000000105 0.000067694 8 1 0.000012064 0.000000036 0.000005941 9 6 0.000138107 0.000000039 0.000069014 10 1 0.000012503 0.000000018 0.000006175 11 1 0.000011609 0.000000111 0.000005724 12 1 0.000011258 -0.000000049 0.000005489 13 6 0.000112627 -0.000000403 0.000049778 14 1 0.000008681 -0.000000087 0.000002121 15 1 0.000008426 0.000000448 0.000005448 16 6 0.000116214 0.000000184 0.000052419 17 1 0.000009451 -0.000000212 0.000003172 18 1 0.000009445 0.000000075 0.000005132 19 6 -0.000077401 -0.000000068 -0.000024642 20 1 -0.000003872 -0.000000022 -0.000011418 21 1 0.000000393 0.000000007 0.000004505 22 8 -0.000168811 -0.000004564 -0.000077386 23 8 -0.000169433 0.000004404 -0.000077704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194369 RMS 0.000065360 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 = 0.000000023 at pt 34 Maximum DWI gradient std dev = 0.011391363 at pt 288 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25788 NET REACTION COORDINATE UP TO THIS POINT = 11.34515 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188433 0.673103 -1.402816 2 6 0 1.557307 1.420933 0.629780 3 6 0 1.558500 -1.420985 0.628719 4 6 0 -1.188245 -0.672361 -1.403357 5 1 0 -0.733434 1.450277 -1.975670 6 1 0 -0.733065 -1.448952 -1.976857 7 6 0 0.882170 0.730273 1.560302 8 1 0 0.308775 1.224168 2.341591 9 6 0 0.883051 -0.731586 1.559951 10 1 0 0.310710 -1.226544 2.341340 11 1 0 1.562928 -2.509641 0.611398 12 1 0 1.560446 2.509603 0.612995 13 6 0 2.359498 -0.770809 -0.459739 14 1 0 3.406841 -1.134268 -0.388095 15 1 0 1.984698 -1.135152 -1.438916 16 6 0 2.360029 0.772243 -0.458292 17 1 0 3.407464 1.134886 -0.383655 18 1 0 1.987650 1.138638 -1.437607 19 6 0 -2.506952 -0.000517 0.342630 20 1 0 -2.075290 -0.000857 1.352654 21 1 0 -3.601548 -0.000647 0.273519 22 8 0 -2.002278 1.166709 -0.371477 23 8 0 -2.001936 -1.167025 -0.372403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.497111 0.000000 3 C 4.007240 2.841918 0.000000 4 C 1.345464 4.006692 3.497767 0.000000 5 H 1.067327 3.469397 4.503326 2.244992 0.000000 6 H 2.244994 4.502955 3.470026 1.067326 2.899230 7 C 3.615347 1.341154 2.439913 3.877792 3.953691 8 H 4.070122 2.127874 3.390070 4.456739 4.447029 9 C 3.878425 2.439914 1.341154 3.615932 4.458044 10 H 4.458116 3.390071 2.127877 4.071454 5.185767 11 H 4.664430 3.930622 1.088804 3.873472 5.258056 12 H 3.872023 1.088803 3.930619 4.663247 3.617353 13 C 3.944881 2.575713 1.499689 3.672409 4.098475 14 H 5.041111 3.314498 2.128963 4.728523 5.132460 15 H 3.652376 3.315982 2.130366 3.206713 3.789563 16 C 3.673355 1.499687 2.575712 3.945918 3.511648 17 H 4.730137 2.128839 3.313011 5.042467 4.447585 18 H 3.210208 2.130487 3.317460 3.656118 2.791223 19 C 2.288851 4.315227 4.315956 2.288850 3.259553 20 H 2.972096 3.967341 3.968031 2.972097 3.870931 21 H 3.014492 5.362984 5.363732 3.014489 3.923023 22 O 1.403443 3.706453 4.513944 2.260443 2.064900 23 O 2.260444 4.513326 3.707215 1.403443 3.321119 6 7 8 9 10 6 H 0.000000 7 C 4.457522 0.000000 8 H 5.184592 1.087716 0.000000 9 C 3.954169 1.461859 2.183054 0.000000 10 H 4.448119 2.183052 2.450712 1.087717 0.000000 11 H 3.618799 3.443965 4.302069 2.126844 2.491404 12 H 5.257156 2.126844 2.491398 3.443965 4.302070 13 C 3.510765 2.918272 4.004104 2.502115 3.500182 14 H 4.445449 3.694148 4.755146 3.213495 4.128481 15 H 2.788205 3.700093 4.761023 3.220201 4.135327 16 C 4.099631 2.502109 3.500174 2.918264 4.004097 17 H 5.134052 3.212443 4.127567 3.692422 4.753087 18 H 3.793245 3.221228 4.136215 3.701787 4.763051 19 C 3.259549 3.674633 3.663880 3.675385 3.665680 20 H 3.870942 3.053561 2.857000 3.054295 2.858812 21 H 3.923005 4.721629 4.589959 4.722373 4.591783 22 O 3.321118 3.498898 3.564409 3.957153 4.293827 23 O 2.064895 3.956407 4.292197 3.499536 3.565989 11 12 13 14 15 11 H 0.000000 12 H 5.019245 0.000000 13 C 2.192121 3.542646 0.000000 14 H 2.508118 4.205847 1.110929 0.000000 15 H 2.504176 4.204113 1.109959 1.768253 0.000000 16 C 3.542650 2.192124 1.543053 2.176127 2.177304 17 H 4.204167 2.508911 2.176165 2.269158 2.879394 18 H 4.205800 2.503401 2.177266 2.877791 2.273793 19 C 4.788723 4.787226 4.991942 6.065666 4.963490 20 H 4.481081 4.479741 4.852313 5.862473 5.055986 21 H 5.751611 5.750025 6.055154 7.130242 5.951948 22 O 5.214623 3.932627 4.773558 5.878210 4.725883 23 O 3.934303 5.213364 4.380265 5.408900 4.126951 16 17 18 19 20 16 C 0.000000 17 H 1.110946 0.000000 18 H 1.109941 1.768248 0.000000 19 C 4.992608 6.066049 4.966726 0.000000 20 H 4.852758 5.862190 5.058803 1.098399 0.000000 21 H 6.055849 7.130748 5.955255 1.096775 1.869224 22 O 4.380966 5.409850 4.130006 1.458444 2.083547 23 O 4.774398 5.878820 4.729434 1.458443 2.083543 21 22 23 21 H 0.000000 22 O 2.082403 0.000000 23 O 2.082405 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): 1.7388719 0.7713246 0.7488667 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 360.7290879019 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000361 0.000000 0.000166 Rot= 1.000000 -0.000001 -0.000025 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.561795463384E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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=2.32D-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 -0.000162093 0.000000141 -0.000081627 2 6 0.000105552 0.000000380 0.000050401 3 6 0.000108413 -0.000000175 0.000052040 4 6 -0.000162484 -0.000000388 -0.000081937 5 1 -0.000018202 -0.000001479 -0.000006741 6 1 -0.000018290 0.000001535 -0.000006736 7 6 0.000108821 0.000000118 0.000053414 8 1 0.000009377 0.000000070 0.000004549 9 6 0.000111892 0.000000093 0.000055710 10 1 0.000010131 0.000000018 0.000004951 11 1 0.000009554 0.000000119 0.000004720 12 1 0.000008947 -0.000000017 0.000004311 13 6 0.000092297 -0.000000411 0.000040697 14 1 0.000006865 -0.000000179 0.000001581 15 1 0.000006932 0.000000604 0.000004634 16 6 0.000098375 0.000000002 0.000045173 17 1 0.000008178 -0.000000332 0.000003367 18 1 0.000008665 0.000000282 0.000004086 19 6 -0.000060128 -0.000000112 -0.000019624 20 1 -0.000003459 -0.000000035 -0.000010766 21 1 0.000002122 0.000000008 0.000003885 22 8 -0.000135258 -0.000004892 -0.000062797 23 8 -0.000136205 0.000004651 -0.000063294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162484 RMS 0.000053419 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 = 0.000000022 at pt 46 Maximum DWI gradient std dev = 0.014374253 at pt 385 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 11.60303 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001296 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 -0.571964 0.707094 -0.948038 2 6 0 1.015283 1.352627 0.274500 3 6 0 1.016727 -1.352858 0.273713 4 6 0 -0.571976 -0.706308 -0.948852 5 1 0 -0.272479 1.408245 -1.705933 6 1 0 -0.271690 -1.406951 -1.706800 7 6 0 0.636624 0.697663 1.451792 8 1 0 0.186750 1.250775 2.271025 9 6 0 0.637237 -0.699054 1.451262 10 1 0 0.187706 -1.253128 2.270056 11 1 0 0.873397 -2.429052 0.183707 12 1 0 0.871465 2.428889 0.185623 13 6 0 2.119887 -0.770704 -0.578741 14 1 0 3.091375 -1.136863 -0.184159 15 1 0 2.060404 -1.155490 -1.613926 16 6 0 2.119332 0.772086 -0.578017 17 1 0 3.090346 1.138566 -0.182580 18 1 0 2.060076 1.157796 -1.612861 19 6 0 -2.365334 -0.000424 0.323592 20 1 0 -2.199697 -0.000927 1.408907 21 1 0 -3.410903 -0.000468 -0.009068 22 8 0 -1.711554 1.163750 -0.248099 23 8 0 -1.711132 -1.163930 -0.249127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.104913 0.000000 3 C 2.874024 2.705485 0.000000 4 C 1.413402 2.873185 2.106340 0.000000 5 H 1.075039 2.362951 3.633833 2.265879 0.000000 6 H 2.266070 3.632784 2.363340 1.074969 2.815197 7 C 2.686997 1.399420 2.395201 3.032316 3.361937 8 H 3.351656 2.164013 3.384822 3.843624 4.006479 9 C 3.032501 2.395221 1.399319 2.687526 3.903354 10 H 3.843917 3.384832 2.163933 3.352238 4.806575 11 H 3.633913 3.785429 1.089421 2.517864 4.428162 12 H 2.516595 1.089460 3.785561 3.633183 2.434811 13 C 3.092947 2.541004 1.510809 2.717950 3.426630 14 H 4.171779 3.273849 2.135525 3.766998 4.484294 15 H 3.292717 3.308939 2.165963 2.752001 3.467499 16 C 2.717391 1.510873 2.540978 3.092945 2.719863 17 H 3.766245 2.135564 3.273422 4.171731 3.701611 18 H 2.751864 2.166029 3.309248 3.292946 2.347808 19 C 2.309502 3.641665 3.642788 2.309441 3.237801 20 H 2.950593 3.668118 3.669028 2.950605 3.924559 21 H 3.072765 4.637067 4.638192 3.072606 3.835821 22 O 1.413193 2.782880 3.748215 2.299306 2.063006 23 O 2.299329 3.747076 2.783931 1.413049 3.287566 6 7 8 9 10 6 H 0.000000 7 C 3.902709 0.000000 8 H 4.805909 1.086029 0.000000 9 C 3.361640 1.396718 2.162587 0.000000 10 H 4.006256 2.162561 2.503903 1.086048 0.000000 11 H 2.435145 3.382374 4.285966 2.157629 2.491149 12 H 4.427385 2.157655 2.491121 3.382415 4.285981 13 C 2.719736 2.911913 3.993064 2.514815 3.475874 14 H 3.701566 3.473849 4.490611 2.981454 3.803680 15 H 2.347450 3.854861 4.938980 3.410149 4.312985 16 C 3.426272 2.514774 3.475781 2.911843 3.993018 17 H 4.483993 2.980993 3.803109 3.473332 4.490094 18 H 3.467547 3.410284 4.313069 3.855025 4.939167 19 C 3.237925 3.282059 3.445450 3.282554 3.446158 20 H 3.924506 2.921401 2.829335 2.921879 2.830067 21 H 3.836033 4.359354 4.439317 4.359819 4.439994 22 O 3.287784 2.936120 3.155489 3.445967 3.973612 23 O 2.062974 3.445376 3.972898 2.936371 3.155919 11 12 13 14 15 11 H 0.000000 12 H 4.857942 0.000000 13 C 2.210245 3.518551 0.000000 14 H 2.593165 4.216554 1.110656 0.000000 15 H 2.502484 4.183268 1.105986 1.762805 0.000000 16 C 3.518503 2.210275 1.542790 2.178090 2.189094 17 H 4.216270 2.593056 2.178083 2.275430 2.893480 18 H 4.183461 2.502603 2.189085 2.893135 2.313287 19 C 4.050578 4.049378 4.639477 5.596873 4.967425 20 H 4.103756 4.102739 4.816857 5.641246 5.349673 21 H 4.928530 4.927307 5.613147 6.603156 5.817632 22 O 4.447095 2.908724 4.304808 5.325884 4.633792 23 O 2.909926 4.446028 3.865227 4.803023 4.010889 16 17 18 19 20 16 C 0.000000 17 H 1.110651 0.000000 18 H 1.105978 1.762819 0.000000 19 C 4.639171 5.596245 4.967452 0.000000 20 H 4.816579 5.640553 5.349710 1.097883 0.000000 21 H 5.612846 6.602556 5.817674 1.097212 1.864852 22 O 3.864962 4.802413 4.010960 1.452432 2.083369 23 O 4.304507 5.325421 4.633810 1.452493 2.083351 21 22 23 21 H 0.000000 22 O 2.073723 0.000000 23 O 2.073763 2.327680 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): 1.9575069 1.0843938 0.9967701 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 382.2993862066 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= -0.012766 -0.000002 -0.007451 Rot= 0.999999 0.000006 0.001651 -0.000003 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736951602971E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=3.71D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.76D-04 Max=7.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.36D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.69D-05 Max=5.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.59D-06 Max=7.63D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.56D-06 Max=1.90D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.30D-07 Max=5.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 43 RMS=1.21D-07 Max=1.14D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.81D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.85D-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 0.010710870 0.007319772 0.009125792 2 6 -0.010138396 -0.002744775 -0.011316035 3 6 -0.010137692 0.002743171 -0.011318064 4 6 0.010708134 -0.007318855 0.009123889 5 1 -0.001151557 -0.000729186 -0.000908647 6 1 -0.001150283 0.000727936 -0.000916854 7 6 -0.001379718 -0.005127632 0.003338420 8 1 0.000801138 0.000161125 0.000281450 9 6 -0.001387892 0.005130264 0.003355642 10 1 0.000802427 -0.000160287 0.000282339 11 1 -0.000008641 0.000071664 0.000067533 12 1 -0.000009224 -0.000074987 0.000067189 13 6 0.000696219 -0.000106268 0.000137707 14 1 -0.000087739 -0.000052013 0.000174684 15 1 0.000223785 0.000033345 -0.000025031 16 6 0.000689757 0.000107142 0.000140773 17 1 -0.000088616 0.000053032 0.000174440 18 1 0.000223639 -0.000032276 -0.000024990 19 6 0.000661022 -0.000001214 -0.000315397 20 1 0.000007370 0.000000044 -0.000017441 21 1 0.000063244 0.000000084 -0.000045784 22 8 -0.000020144 -0.000483223 -0.000692742 23 8 -0.000027705 0.000483135 -0.000688874 ------------------------------------------------------------------- Cartesian Forces: Max 0.011318064 RMS 0.003935606 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 = 0.000016577 at pt 44 Maximum DWI gradient std dev = 0.027191465 at pt 31 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # 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 -0.559514 0.715264 -0.937197 2 6 0 1.003342 1.349330 0.261415 3 6 0 1.004784 -1.349559 0.260631 4 6 0 -0.559526 -0.714482 -0.938016 5 1 0 -0.287905 1.400497 -1.721494 6 1 0 -0.287124 -1.399186 -1.722412 7 6 0 0.635071 0.691782 1.455558 8 1 0 0.197846 1.253490 2.275571 9 6 0 0.635678 -0.693174 1.455039 10 1 0 0.198817 -1.255833 2.274616 11 1 0 0.873596 -2.428587 0.184827 12 1 0 0.871668 2.428417 0.186748 13 6 0 2.120756 -0.770831 -0.578558 14 1 0 3.090357 -1.137614 -0.181853 15 1 0 2.063521 -1.154944 -1.614465 16 6 0 2.120197 0.772215 -0.577832 17 1 0 3.089320 1.139325 -0.180280 18 1 0 2.063186 1.157259 -1.613397 19 6 0 -2.364530 -0.000424 0.323214 20 1 0 -2.199595 -0.000926 1.408669 21 1 0 -3.410080 -0.000467 -0.009701 22 8 0 -1.711619 1.163338 -0.248700 23 8 0 -1.711201 -1.163518 -0.249726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.069113 0.000000 3 C 2.853999 2.698889 0.000000 4 C 1.429746 2.853158 2.070541 0.000000 5 H 1.076308 2.366826 3.628040 2.271729 0.000000 6 H 2.271927 3.627011 2.367266 1.076243 2.799683 7 C 2.674483 1.412080 2.394079 3.022223 3.383463 8 H 3.344422 2.171367 3.389248 3.843653 4.029156 9 C 3.022411 2.394104 1.411981 2.675010 3.914949 10 H 3.843960 3.389264 2.171291 3.345018 4.823058 11 H 3.632704 3.780920 1.089614 2.500554 4.432271 12 H 2.499285 1.089652 3.781042 3.631972 2.458174 13 C 3.085603 2.539537 1.511476 2.704866 3.438403 14 H 4.162361 3.276737 2.142505 3.751329 4.497239 15 H 3.291912 3.303679 2.162125 2.744444 3.474326 16 C 2.704300 1.511543 2.539506 3.085598 2.738916 17 H 3.750565 2.142546 3.276315 4.162313 3.721452 18 H 2.744296 2.162193 3.303987 3.292138 2.366111 19 C 2.314936 3.628804 3.629925 2.314869 3.233540 20 H 2.950573 3.660353 3.661263 2.950579 3.926381 21 H 3.081922 4.623175 4.624300 3.081759 3.826344 22 O 1.414971 2.768722 3.735359 2.308393 2.062117 23 O 2.308424 3.734222 2.769774 1.414825 3.281165 6 7 8 9 10 6 H 0.000000 7 C 3.914343 0.000000 8 H 4.822422 1.085865 0.000000 9 C 3.383224 1.384957 2.157423 0.000000 10 H 4.029010 2.157401 2.509323 1.085882 0.000000 11 H 2.458556 3.377626 4.287837 2.163724 2.489558 12 H 4.431504 2.163737 2.489513 3.377659 4.287846 13 C 2.738817 2.912753 3.992683 2.519326 3.474145 14 H 3.721440 3.472209 4.485859 2.983687 3.795948 15 H 2.365764 3.856930 4.941021 3.416698 4.314193 16 C 3.438057 2.519274 3.474042 2.912683 3.992635 17 H 4.496953 2.983220 3.795374 3.471697 4.485344 18 H 3.474371 3.416821 4.314259 3.857095 4.941208 19 C 3.233687 3.280085 3.456844 3.280576 3.457567 20 H 3.926365 2.918454 2.841268 2.918926 2.842012 21 H 3.826571 4.357686 4.451067 4.358149 4.451761 22 O 3.281392 2.938334 3.166406 3.443713 3.983625 23 O 2.062119 3.443127 3.982903 2.938586 3.166859 11 12 13 14 15 11 H 0.000000 12 H 4.857005 0.000000 13 C 2.210503 3.518679 0.000000 14 H 2.591350 4.216043 1.109968 0.000000 15 H 2.505103 4.183941 1.106310 1.762688 0.000000 16 C 3.518635 2.210523 1.543046 2.178406 2.189009 17 H 4.215772 2.591226 2.178402 2.276939 2.893583 18 H 4.184140 2.505210 2.189003 2.893240 2.312204 19 C 4.049764 4.048564 4.639452 5.595005 4.969422 20 H 4.103149 4.102128 4.817391 5.639628 5.352127 21 H 4.927827 4.926604 5.613128 6.601395 5.819656 22 O 4.446707 2.909194 4.305451 5.325205 4.635885 23 O 2.910397 4.445641 3.866036 4.802107 4.013866 16 17 18 19 20 16 C 0.000000 17 H 1.109963 0.000000 18 H 1.106302 1.762696 0.000000 19 C 4.639142 5.594374 4.969443 0.000000 20 H 4.817109 5.638932 5.352156 1.097915 0.000000 21 H 5.612822 6.600790 5.819691 1.097272 1.864684 22 O 3.865762 4.801487 4.013924 1.451799 2.083387 23 O 4.305151 5.324746 4.635904 1.451857 2.083369 21 22 23 21 H 0.000000 22 O 2.072759 0.000000 23 O 2.072798 2.326856 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): 1.9604965 1.0870142 0.9989613 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 382.4142030476 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= -0.000035 0.000000 -0.000188 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112057956499E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=5.04D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.52D-06 Max=8.15D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.32D-06 Max=1.94D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.66D-07 Max=4.99D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 37 RMS=9.66D-08 Max=1.01D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 6 RMS=1.60D-08 Max=1.40D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.91D-09 Max=1.50D-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 0.021916882 0.014018488 0.018833848 2 6 -0.021211211 -0.005904498 -0.022609079 3 6 -0.021201629 0.005908576 -0.022590329 4 6 0.021907282 -0.014025049 0.018813755 5 1 -0.002284298 -0.001353418 -0.001988948 6 1 -0.002285927 0.001354241 -0.001991899 7 6 -0.002614286 -0.008986045 0.006238071 8 1 0.001691813 0.000393291 0.000634321 9 6 -0.002620375 0.008981385 0.006249557 10 1 0.001692787 -0.000391760 0.000635103 11 1 0.000002734 0.000134562 0.000149923 12 1 0.000005730 -0.000134189 0.000151897 13 6 0.001432734 -0.000196578 0.000263920 14 1 -0.000188472 -0.000130887 0.000378056 15 1 0.000489564 0.000088497 -0.000079572 16 6 0.001429650 0.000199277 0.000265361 17 1 -0.000189364 0.000131019 0.000378178 18 1 0.000489317 -0.000087770 -0.000079317 19 6 0.001491086 0.000000721 -0.000687422 20 1 0.000018440 -0.000000063 -0.000032284 21 1 0.000130878 0.000000153 -0.000097265 22 8 -0.000050642 -0.000991182 -0.001417458 23 8 -0.000052693 0.000991230 -0.001418419 ------------------------------------------------------------------- Cartesian Forces: Max 0.022609079 RMS 0.007938927 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 = 0.000013098 at pt 13 Maximum DWI gradient std dev = 0.010878904 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # 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 -0.546883 0.723225 -0.926266 2 6 0 0.991028 1.345924 0.248391 3 6 0 0.992475 -1.346150 0.247617 4 6 0 -0.546900 -0.722447 -0.927096 5 1 0 -0.303084 1.391887 -1.735833 6 1 0 -0.302314 -1.390572 -1.736772 7 6 0 0.633588 0.686755 1.459098 8 1 0 0.209587 1.256432 2.280195 9 6 0 0.634192 -0.688149 1.458586 10 1 0 0.210564 -1.258765 2.279245 11 1 0 0.873639 -2.427892 0.185792 12 1 0 0.871733 2.427725 0.187728 13 6 0 2.121555 -0.770933 -0.578402 14 1 0 3.088981 -1.138590 -0.179152 15 1 0 2.066944 -1.154305 -1.615042 16 6 0 2.120995 0.772319 -0.577675 17 1 0 3.087939 1.140301 -0.177578 18 1 0 2.066607 1.156625 -1.613972 19 6 0 -2.363634 -0.000424 0.322815 20 1 0 -2.199460 -0.000926 1.408443 21 1 0 -3.409158 -0.000466 -0.010393 22 8 0 -1.711626 1.162899 -0.249309 23 8 0 -1.711209 -1.163080 -0.250336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.032915 0.000000 3 C 2.833714 2.692074 0.000000 4 C 1.445673 2.832870 2.034362 0.000000 5 H 1.077935 2.369384 3.620689 2.276820 0.000000 6 H 2.277031 3.619670 2.369863 1.077863 2.782459 7 C 2.661730 1.424107 2.393573 3.012196 3.403255 8 H 3.337356 2.178735 3.393777 3.843820 4.050883 9 C 3.012380 2.393608 1.424000 2.662261 3.925474 10 H 3.844127 3.393803 2.178654 3.337965 4.838454 11 H 3.630990 3.776160 1.090004 2.482940 4.434865 12 H 2.481688 1.090048 3.776281 3.630281 2.480573 13 C 3.077999 2.538259 1.512615 2.691578 3.449103 14 H 4.152595 3.279788 2.149547 3.735268 4.509176 15 H 3.291143 3.298654 2.158886 2.737143 3.480620 16 C 2.691003 1.512690 2.538222 3.078000 2.757055 17 H 3.734490 2.149597 3.279359 4.152549 3.740386 18 H 2.736988 2.158958 3.298963 3.291373 2.384457 19 C 2.320443 3.615515 3.616642 2.320370 3.228379 20 H 2.950639 3.652251 3.653162 2.950642 3.927166 21 H 3.091144 4.608836 4.609968 3.090974 3.816213 22 O 1.417113 2.754186 3.722153 2.317437 2.060626 23 O 2.317473 3.721010 2.755246 1.416960 3.273740 6 7 8 9 10 6 H 0.000000 7 C 3.924893 0.000000 8 H 4.837840 1.085591 0.000000 9 C 3.403050 1.374905 2.153306 0.000000 10 H 4.050779 2.153285 2.515198 1.085608 0.000000 11 H 2.480957 3.373419 4.289724 2.168880 2.487784 12 H 4.434127 2.168887 2.487726 3.373452 4.289731 13 C 2.756976 2.913814 3.992168 2.523573 3.472177 14 H 3.740396 3.470549 4.480561 2.985142 3.787274 15 H 2.384119 3.859320 4.943106 3.423049 4.315383 16 C 3.448772 2.523518 3.472069 2.913744 3.992121 17 H 4.508904 2.984670 3.786693 3.470034 4.480042 18 H 3.480672 3.423169 4.315440 3.859484 4.943293 19 C 3.228537 3.278215 3.468788 3.278705 3.469515 20 H 3.927168 2.915755 2.853841 2.916226 2.854587 21 H 3.816446 4.356084 4.463396 4.356545 4.464095 22 O 3.273976 2.940305 3.177766 3.441823 3.994103 23 O 2.060638 3.441239 3.993380 2.940558 3.178230 11 12 13 14 15 11 H 0.000000 12 H 4.855617 0.000000 13 C 2.210611 3.518583 0.000000 14 H 2.589059 4.215376 1.109272 0.000000 15 H 2.507789 4.184429 1.106607 1.762552 0.000000 16 C 3.518540 2.210626 1.543252 2.178851 2.188820 17 H 4.215111 2.588914 2.178847 2.278891 2.893778 18 H 4.184625 2.507896 2.188813 2.893435 2.310930 19 C 4.048618 4.047439 4.639268 5.592711 4.971595 20 H 4.102313 4.101307 4.817845 5.637583 5.354806 21 H 4.926787 4.925586 5.612935 6.599214 5.821850 22 O 4.445974 2.909387 4.305960 5.324247 4.638130 23 O 2.910566 4.444927 3.866716 4.800781 4.017081 16 17 18 19 20 16 C 0.000000 17 H 1.109266 0.000000 18 H 1.106599 1.762559 0.000000 19 C 4.638956 5.592075 4.971614 0.000000 20 H 4.817561 5.636883 5.354834 1.097971 0.000000 21 H 5.612628 6.598604 5.821884 1.097337 1.864528 22 O 3.866440 4.800154 4.017137 1.451124 2.083414 23 O 4.305660 5.323785 4.638150 1.451182 2.083395 21 22 23 21 H 0.000000 22 O 2.071742 0.000000 23 O 2.071780 2.325979 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): 1.9635194 1.0897332 1.0011831 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 382.5404488365 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173319594278E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=5.35D-06 Max=7.98D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.95D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 65 RMS=2.73D-07 Max=2.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 30 RMS=5.69D-08 Max=4.91D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.14D-08 Max=1.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.45D-09 Max=9.73D-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 0.030740864 0.018563806 0.026410321 2 6 -0.030335515 -0.008571626 -0.031008030 3 6 -0.030325443 0.008579544 -0.030983811 4 6 0.030732818 -0.018575127 0.026385892 5 1 -0.003035777 -0.001939778 -0.002579084 6 1 -0.003038796 0.001940385 -0.002583717 7 6 -0.003410925 -0.010457174 0.007902018 8 1 0.002462176 0.000606065 0.000906660 9 6 -0.003416246 0.010451426 0.007916761 10 1 0.002463363 -0.000603951 0.000907665 11 1 -0.000031965 0.000206313 0.000163685 12 1 -0.000027151 -0.000205802 0.000166767 13 6 0.001778641 -0.000212519 0.000292006 14 1 -0.000339167 -0.000228266 0.000611106 15 1 0.000746673 0.000142290 -0.000125520 16 6 0.001774810 0.000216074 0.000293256 17 1 -0.000340495 0.000228104 0.000611563 18 1 0.000746611 -0.000141356 -0.000125199 19 6 0.002325671 0.000000895 -0.001006233 20 1 0.000030890 -0.000000127 -0.000044941 21 1 0.000198853 0.000000214 -0.000147384 22 8 0.000151376 -0.001448160 -0.001980805 23 8 0.000148733 0.001448769 -0.001982975 ------------------------------------------------------------------- Cartesian Forces: Max 0.031008030 RMS 0.010987291 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 = 0.000017665 at pt 28 Maximum DWI gradient std dev = 0.006640903 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # 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 -0.534014 0.730739 -0.915151 2 6 0 0.978201 1.342275 0.235521 3 6 0 0.979651 -1.342498 0.234756 4 6 0 -0.534033 -0.729967 -0.915990 5 1 0 -0.317549 1.382472 -1.748536 6 1 0 -0.316796 -1.381153 -1.749500 7 6 0 0.632213 0.682702 1.462234 8 1 0 0.222039 1.259625 2.284819 9 6 0 0.632815 -0.684098 1.461728 10 1 0 0.223022 -1.261947 2.283874 11 1 0 0.873287 -2.426877 0.186388 12 1 0 0.871406 2.426714 0.188340 13 6 0 2.122226 -0.771005 -0.578299 14 1 0 3.087058 -1.139847 -0.175832 15 1 0 2.070832 -1.153579 -1.615677 16 6 0 2.121664 0.772392 -0.577571 17 1 0 3.086009 1.141557 -0.174255 18 1 0 2.070496 1.155904 -1.614605 19 6 0 -2.362607 -0.000424 0.322385 20 1 0 -2.199288 -0.000927 1.408214 21 1 0 -3.408111 -0.000464 -0.011157 22 8 0 -1.711527 1.162431 -0.249930 23 8 0 -1.711112 -1.162611 -0.250958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.996201 0.000000 3 C 2.812788 2.684773 0.000000 4 C 1.460707 2.811942 1.997661 0.000000 5 H 1.079880 2.370035 3.611320 2.280876 0.000000 6 H 2.281098 3.610316 2.370557 1.079802 2.763625 7 C 2.648462 1.435120 2.393502 3.001952 3.420638 8 H 3.330337 2.185918 3.398202 3.843865 4.071142 9 C 3.002134 2.393546 1.435007 2.648996 3.934424 10 H 3.844173 3.398238 2.185832 3.330956 4.852370 11 H 3.628282 3.770932 1.090657 2.464810 4.435444 12 H 2.463580 1.090706 3.771051 3.627594 2.501108 13 C 3.069905 2.537134 1.514312 2.677953 3.458239 14 H 4.142203 3.282898 2.156574 3.718620 4.519606 15 H 3.290382 3.293943 2.156495 2.730262 3.486197 16 C 2.677372 1.514394 2.537090 3.069908 2.773646 17 H 3.717830 2.156630 3.282462 4.142158 3.757739 18 H 2.730104 2.156573 3.294251 3.290614 2.402504 19 C 2.325908 3.601581 3.602711 2.325831 3.222325 20 H 2.950678 3.643602 3.644512 2.950677 3.926805 21 H 3.100371 4.593859 4.594995 3.100198 3.805598 22 O 1.419653 2.739096 3.708372 2.326220 2.058498 23 O 2.326261 3.707226 2.740160 1.419494 3.265303 6 7 8 9 10 6 H 0.000000 7 C 3.933872 0.000000 8 H 4.851781 1.085232 0.000000 9 C 3.420472 1.366801 2.150413 0.000000 10 H 4.071083 2.150393 2.521572 1.085249 0.000000 11 H 2.501499 3.369775 4.291600 2.172923 2.485831 12 H 4.434737 2.172924 2.485759 3.369806 4.291606 13 C 2.773593 2.914992 3.991442 2.527371 3.469875 14 H 3.757776 3.468603 4.474439 2.985400 3.777269 15 H 2.402180 3.862006 4.945246 3.429100 4.316555 16 C 3.457927 2.527313 3.469762 2.914922 3.991396 17 H 4.519351 2.984922 3.776679 3.468085 4.473915 18 H 3.486260 3.429215 4.316603 3.862170 4.945432 19 C 3.222493 3.276410 3.481273 3.276899 3.482005 20 H 3.926825 2.913359 2.867098 2.913828 2.867846 21 H 3.805833 4.354516 4.476307 4.354978 4.477012 22 O 3.265548 2.941898 3.189526 3.440259 4.005028 23 O 2.058520 3.439677 4.004306 2.942152 3.190002 11 12 13 14 15 11 H 0.000000 12 H 4.853592 0.000000 13 C 2.210545 3.518195 0.000000 14 H 2.586200 4.214510 1.108568 0.000000 15 H 2.510547 4.184686 1.106868 1.762401 0.000000 16 C 3.518154 2.210553 1.543398 2.179459 2.188519 17 H 4.214253 2.586034 2.179455 2.281405 2.894120 18 H 4.184878 2.510655 2.188512 2.893776 2.309483 19 C 4.046873 4.045714 4.638831 5.589754 4.974056 20 H 4.101074 4.100084 4.818167 5.634872 5.357840 21 H 4.925126 4.923948 5.612487 6.596403 5.824344 22 O 4.444634 2.908958 4.306236 5.322818 4.640626 23 O 2.910112 4.443606 3.867168 4.798811 4.020652 16 17 18 19 20 16 C 0.000000 17 H 1.108561 0.000000 18 H 1.106860 1.762408 0.000000 19 C 4.638518 5.589113 4.974075 0.000000 20 H 4.817882 5.634167 5.357867 1.098042 0.000000 21 H 5.612178 6.595787 5.824377 1.097419 1.864367 22 O 3.866889 4.798178 4.020706 1.450407 2.083447 23 O 4.305936 5.322352 4.640646 1.450465 2.083429 21 22 23 21 H 0.000000 22 O 2.070685 0.000000 23 O 2.070724 2.325042 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): 1.9668299 1.0926499 1.0035097 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 382.6900631133 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250502124977E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=4.00D-04 Max=5.14D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=9.39D-05 Max=1.61D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.39D-05 Max=3.62D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.41D-06 Max=6.16D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.03D-06 Max=1.44D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 63 RMS=1.91D-07 Max=1.91D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 22 RMS=3.34D-08 Max=3.08D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=7.07D-09 Max=5.35D-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 0.036739810 0.020578705 0.031589545 2 6 -0.037041903 -0.010704629 -0.036089237 3 6 -0.037039273 0.010716702 -0.036067400 4 6 0.036740689 -0.020596696 0.031567898 5 1 -0.003344089 -0.002415352 -0.002666827 6 1 -0.003348856 0.002416477 -0.002672671 7 6 -0.003729327 -0.009912866 0.008201937 8 1 0.003054431 0.000772240 0.001064802 9 6 -0.003732490 0.009907937 0.008219432 10 1 0.003055982 -0.000769587 0.001066040 11 1 -0.000141166 0.000308545 0.000090566 12 1 -0.000135234 -0.000307937 0.000094232 13 6 0.001672736 -0.000164851 0.000203520 14 1 -0.000535961 -0.000332363 0.000873542 15 1 0.000988930 0.000180859 -0.000156632 16 6 0.001667695 0.000168861 0.000204632 17 1 -0.000537676 0.000331880 0.000874217 18 1 0.000988946 -0.000179658 -0.000156192 19 6 0.003114861 0.000000563 -0.001268209 20 1 0.000045392 -0.000000134 -0.000055134 21 1 0.000264204 0.000000268 -0.000190427 22 8 0.000628359 -0.001817581 -0.002362626 23 8 0.000623938 0.001818618 -0.002365008 ------------------------------------------------------------------- Cartesian Forces: Max 0.037041903 RMS 0.012959510 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 = 0.000015454 at pt 45 Maximum DWI gradient std dev = 0.004610218 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # 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 -0.520954 0.737748 -0.903865 2 6 0 0.964889 1.338384 0.222835 3 6 0 0.966337 -1.338602 0.222077 4 6 0 -0.520971 -0.736983 -0.904710 5 1 0 -0.330923 1.372393 -1.759359 6 1 0 -0.330192 -1.371069 -1.760349 7 6 0 0.630949 0.679523 1.464933 8 1 0 0.235166 1.263034 2.289352 9 6 0 0.631551 -0.680921 1.464433 10 1 0 0.236156 -1.265344 2.288413 11 1 0 0.872405 -2.425510 0.186490 12 1 0 0.870549 2.425350 0.188457 13 6 0 2.122723 -0.771047 -0.578251 14 1 0 3.084496 -1.141377 -0.171786 15 1 0 2.075231 -1.152816 -1.616342 16 6 0 2.122159 0.772435 -0.577523 17 1 0 3.083439 1.143084 -0.170206 18 1 0 2.074895 1.155146 -1.615268 19 6 0 -2.361437 -0.000424 0.321922 20 1 0 -2.199073 -0.000927 1.407975 21 1 0 -3.406926 -0.000463 -0.011994 22 8 0 -1.711289 1.161932 -0.250559 23 8 0 -1.710875 -1.162113 -0.251587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.959068 0.000000 3 C 2.791238 2.676987 0.000000 4 C 1.474732 2.790392 1.960530 0.000000 5 H 1.082015 2.368413 3.599787 2.283859 0.000000 6 H 2.284089 3.598804 2.368977 1.081933 2.743462 7 C 2.634668 1.445137 2.393743 2.991424 3.435305 8 H 3.323293 2.192867 3.402462 3.843676 4.089557 9 C 2.991609 2.393799 1.445017 2.635201 3.941483 10 H 3.843986 3.402509 2.192778 3.323919 4.864534 11 H 3.624434 3.765206 1.091539 2.446085 4.433779 12 H 2.444882 1.091593 3.765321 3.623768 2.519174 13 C 3.061293 2.536143 1.516533 2.663992 3.465506 14 H 4.131140 3.285981 2.163474 3.701364 4.528191 15 H 3.289686 3.289607 2.154982 2.723895 3.490947 16 C 2.663409 1.516623 2.536092 3.061296 2.788243 17 H 3.700568 2.163534 3.285540 4.131091 3.773043 18 H 2.723737 2.155067 3.289911 3.289918 2.419900 19 C 2.331272 3.587014 3.588143 2.331193 3.215485 20 H 2.950649 3.634414 3.635320 2.950647 3.925302 21 H 3.109537 4.578255 4.579392 3.109363 3.794709 22 O 1.422546 2.723447 3.694014 2.334663 2.055768 23 O 2.334705 3.692868 2.724513 1.422384 3.255974 6 7 8 9 10 6 H 0.000000 7 C 3.940959 0.000000 8 H 4.863969 1.084802 0.000000 9 C 3.435181 1.360445 2.148621 0.000000 10 H 4.089547 2.148602 2.528378 1.084818 0.000000 11 H 2.519576 3.366593 4.293420 2.175946 2.483722 12 H 4.433104 2.175939 2.483637 3.366623 4.293424 13 C 2.788220 2.916187 3.990427 2.530667 3.467165 14 H 3.773112 3.466182 4.467334 2.984321 3.765765 15 H 2.419593 3.864929 4.947385 3.434832 4.317635 16 C 3.465214 2.530606 3.467046 2.916118 3.990381 17 H 4.527956 2.983836 3.765166 3.465659 4.466806 18 H 3.491024 3.434943 4.317673 3.865092 4.947571 19 C 3.215661 3.274625 3.494202 3.275115 3.494938 20 H 3.925338 2.911233 2.880962 2.911702 2.881711 21 H 3.794943 4.352944 4.489705 4.353407 4.490416 22 O 3.256223 2.943078 3.201570 3.438924 4.016290 23 O 2.055799 3.438343 4.015567 2.943336 3.202059 11 12 13 14 15 11 H 0.000000 12 H 4.850861 0.000000 13 C 2.210288 3.517490 0.000000 14 H 2.582771 4.213416 1.107865 0.000000 15 H 2.513313 4.184714 1.107084 1.762239 0.000000 16 C 3.517450 2.210290 1.543482 2.180227 2.188136 17 H 4.213166 2.582581 2.180223 2.284462 2.894641 18 H 4.184902 2.513422 2.188129 2.894296 2.307962 19 C 4.044393 4.043256 4.638088 5.586027 4.976836 20 H 4.099341 4.098368 4.818309 5.631373 5.361251 21 H 4.922694 4.921538 5.611726 6.592857 5.827169 22 O 4.442547 2.907722 4.306210 5.320807 4.643399 23 O 2.908851 4.441540 3.867314 4.796079 4.024580 16 17 18 19 20 16 C 0.000000 17 H 1.107857 0.000000 18 H 1.107075 1.762246 0.000000 19 C 4.637774 5.585380 4.976854 0.000000 20 H 4.818022 5.630661 5.361278 1.098122 0.000000 21 H 5.611415 6.592235 5.827201 1.097519 1.864194 22 O 3.867032 4.795438 4.024632 1.449654 2.083485 23 O 4.305910 5.320338 4.643421 1.449712 2.083467 21 22 23 21 H 0.000000 22 O 2.069604 0.000000 23 O 2.069643 2.324045 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): 1.9705108 1.0957952 1.0059678 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 382.8677372573 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337438113762E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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=1.02D-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=4.46D-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=3.71D-06 Max=5.32D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.82D-07 Max=9.28D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 58 RMS=1.31D-07 Max=1.29D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 14 RMS=2.13D-08 Max=1.93D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=4.40D-09 Max=3.45D-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 0.040436346 0.020801125 0.034877210 2 6 -0.041693156 -0.012334079 -0.038692993 3 6 -0.041704080 0.012351227 -0.038678983 4 6 0.040450709 -0.020826982 0.034863431 5 1 -0.003305112 -0.002754107 -0.002426570 6 1 -0.003311392 0.002755896 -0.002433001 7 6 -0.003724620 -0.008410534 0.007598890 8 1 0.003491410 0.000892133 0.001126834 9 6 -0.003725055 0.008407370 0.007617872 10 1 0.003493381 -0.000889019 0.001128275 11 1 -0.000304743 0.000422555 -0.000043233 12 1 -0.000298116 -0.000421835 -0.000039288 13 6 0.001221066 -0.000085572 0.000054662 14 1 -0.000756969 -0.000428811 0.001147104 15 1 0.001208296 0.000199018 -0.000171603 16 6 0.001215057 0.000089783 0.000055681 17 1 -0.000758927 0.000427941 0.001147823 18 1 0.001208231 -0.000197535 -0.000171004 19 6 0.003839085 0.000000004 -0.001476908 20 1 0.000061904 -0.000000105 -0.000063453 21 1 0.000324833 0.000000285 -0.000226259 22 8 0.001319099 -0.002104052 -0.002596251 23 8 0.001312752 0.002105293 -0.002598234 ------------------------------------------------------------------- Cartesian Forces: Max 0.041704080 RMS 0.014122194 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 = 0.000011428 at pt 45 Maximum DWI gradient std dev = 0.003374058 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.28916 # 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 -0.507767 0.744232 -0.892429 2 6 0 0.951140 1.334274 0.210350 3 6 0 0.952582 -1.334486 0.209595 4 6 0 -0.507777 -0.743476 -0.893276 5 1 0 -0.342913 1.361820 -1.768213 6 1 0 -0.342207 -1.360488 -1.769228 7 6 0 0.629793 0.677076 1.467192 8 1 0 0.248945 1.266620 2.293712 9 6 0 0.630396 -0.678475 1.466698 10 1 0 0.249943 -1.268918 2.292778 11 1 0 0.870892 -2.423785 0.186016 12 1 0 0.869062 2.423629 0.187998 13 6 0 2.123008 -0.771059 -0.578257 14 1 0 3.081232 -1.143154 -0.166943 15 1 0 2.080154 -1.152068 -1.617000 16 6 0 2.122442 0.772449 -0.577529 17 1 0 3.080168 1.144857 -0.165361 18 1 0 2.079817 1.154404 -1.615923 19 6 0 -2.360115 -0.000424 0.321428 20 1 0 -2.198804 -0.000928 1.407723 21 1 0 -3.405589 -0.000462 -0.012907 22 8 0 -1.710881 1.161404 -0.251192 23 8 0 -1.710469 -1.161584 -0.252221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.921635 0.000000 3 C 2.769141 2.668761 0.000000 4 C 1.487708 2.768299 1.923087 0.000000 5 H 1.084247 2.364328 3.586098 2.285819 0.000000 6 H 2.286051 3.585139 2.364930 1.084162 2.722308 7 C 2.620374 1.454243 2.394185 2.980578 3.447155 8 H 3.316172 2.199556 3.406523 3.843177 4.105922 9 C 2.980769 2.394252 1.454119 2.620904 3.946490 10 H 3.843493 3.406581 2.199466 3.316801 4.874824 11 H 3.619402 3.758995 1.092613 2.426734 4.429801 12 H 2.425563 1.092670 3.759104 3.618756 2.534381 13 C 3.052178 2.535273 1.519229 2.649722 3.470726 14 H 4.119402 3.288966 2.170148 3.683516 4.534726 15 H 3.289117 3.285693 2.154331 2.718108 3.494818 16 C 2.649143 1.519325 2.535214 3.052176 2.800547 17 H 3.682718 2.170207 3.288519 4.119346 3.785987 18 H 2.717954 2.154424 3.285992 3.289348 2.436357 19 C 2.336483 3.571857 3.572980 2.336405 3.208023 20 H 2.950520 3.624722 3.625620 2.950517 3.922752 21 H 3.118574 4.562067 4.563199 3.118403 3.783768 22 O 1.425728 2.707261 3.679107 2.342712 2.052524 23 O 2.342753 3.677967 2.708322 1.425564 3.245922 6 7 8 9 10 6 H 0.000000 7 C 3.945993 0.000000 8 H 4.874283 1.084317 0.000000 9 C 3.447073 1.355551 2.147755 0.000000 10 H 4.105961 2.147737 2.535539 1.084332 0.000000 11 H 2.534796 3.363760 4.295147 2.178094 2.481479 12 H 4.429159 2.178079 2.481379 3.363789 4.295149 13 C 2.800558 2.917301 3.989042 2.533437 3.463968 14 H 3.786092 3.463119 4.459113 2.981830 3.752631 15 H 2.436072 3.868016 4.949449 3.440244 4.318528 16 C 3.470456 2.533373 3.463844 2.917232 3.988996 17 H 4.534512 2.981339 3.752025 3.462592 4.458580 18 H 3.494908 3.440350 4.318556 3.868180 4.949633 19 C 3.208203 3.272817 3.507492 3.273309 3.508234 20 H 3.922801 2.909328 2.895363 2.909797 2.896116 21 H 3.783998 4.351329 4.503511 4.351793 4.504230 22 O 3.246173 2.943837 3.213802 3.437714 4.027789 23 O 2.052562 3.437132 4.027065 2.944099 3.214305 11 12 13 14 15 11 H 0.000000 12 H 4.847414 0.000000 13 C 2.209844 3.516470 0.000000 14 H 2.578798 4.212080 1.107171 0.000000 15 H 2.516038 4.184539 1.107244 1.762073 0.000000 16 C 3.516431 2.209839 1.543508 2.181145 2.187705 17 H 4.211838 2.578587 2.181141 2.288012 2.895366 18 H 4.184725 2.516146 2.187698 2.895021 2.306472 19 C 4.041092 4.039977 4.636993 5.581452 4.979937 20 H 4.097052 4.096096 4.818224 5.626992 5.365031 21 H 4.919386 4.918254 5.610600 6.588500 5.830325 22 O 4.439626 2.905548 4.305821 5.318124 4.646454 23 O 2.906652 4.438639 3.867086 4.792495 4.028838 16 17 18 19 20 16 C 0.000000 17 H 1.107163 0.000000 18 H 1.107235 1.762080 0.000000 19 C 4.636677 5.580799 4.979955 0.000000 20 H 4.817935 5.626275 5.365056 1.098207 0.000000 21 H 5.610287 6.587872 5.830357 1.097632 1.864006 22 O 3.866801 4.791847 4.028887 1.448876 2.083527 23 O 4.305521 5.317652 4.646477 1.448933 2.083508 21 22 23 21 H 0.000000 22 O 2.068514 0.000000 23 O 2.068552 2.322988 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): 1.9746057 1.0991867 1.0085755 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 383.0763299530 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000064 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429739872797E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=3.75D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=7.24D-05 Max=1.18D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.75D-05 Max=2.49D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.29D-06 Max=4.47D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=5.90D-07 Max=6.79D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 54 RMS=9.05D-08 Max=8.21D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 6 RMS=1.42D-08 Max=1.39D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=2.96D-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 0.042359465 0.019961005 0.036738582 2 6 -0.044673055 -0.013471494 -0.039615680 3 6 -0.044702213 0.013494871 -0.039613623 4 6 0.042390027 -0.019995591 0.036736154 5 1 -0.003030616 -0.002959934 -0.002015763 6 1 -0.003037874 0.002962280 -0.002022042 7 6 -0.003537028 -0.006708921 0.006529692 8 1 0.003806350 0.000971257 0.001117124 9 6 -0.003534968 0.006707935 0.006548930 10 1 0.003808753 -0.000967770 0.001118693 11 1 -0.000497147 0.000529889 -0.000207499 12 1 -0.000490071 -0.000528959 -0.000203430 13 6 0.000535367 0.000001942 -0.000101742 14 1 -0.000983405 -0.000508234 0.001414228 15 1 0.001397166 0.000196209 -0.000170026 16 6 0.000529009 0.000002309 -0.000100743 17 1 -0.000985411 0.000506913 0.001414788 18 1 0.001396859 -0.000194453 -0.000169239 19 6 0.004488716 -0.000000631 -0.001635981 20 1 0.000080423 -0.000000046 -0.000070188 21 1 0.000380370 0.000000264 -0.000256032 22 8 0.002153499 -0.002319941 -0.002717472 23 8 0.002145784 0.002321101 -0.002718733 ------------------------------------------------------------------- Cartesian Forces: Max 0.044702213 RMS 0.014711248 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 = 0.000008360 at pt 45 Maximum DWI gradient std dev = 0.002542867 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.54698 # 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 -0.494520 0.750199 -0.880871 2 6 0 0.937013 1.329981 0.198072 3 6 0 0.938443 -1.330184 0.197314 4 6 0 -0.494517 -0.749456 -0.881717 5 1 0 -0.353329 1.350917 -1.775143 6 1 0 -0.352651 -1.349576 -1.776180 7 6 0 0.628741 0.675210 1.469025 8 1 0 0.263376 1.270349 2.297832 9 6 0 0.629345 -0.676608 1.468537 10 1 0 0.264385 -1.272634 2.296904 11 1 0 0.868684 -2.421727 0.184931 12 1 0 0.866881 2.421574 0.186929 13 6 0 2.123049 -0.771045 -0.578309 14 1 0 3.077225 -1.145145 -0.161259 15 1 0 2.085596 -1.151383 -1.617612 16 6 0 2.122480 0.772436 -0.577580 17 1 0 3.076154 1.146842 -0.159675 18 1 0 2.085257 1.153726 -1.616532 19 6 0 -2.358635 -0.000424 0.320902 20 1 0 -2.198470 -0.000928 1.407455 21 1 0 -3.404090 -0.000461 -0.013899 22 8 0 -1.710278 1.160846 -0.251829 23 8 0 -1.709868 -1.161025 -0.252858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.884025 0.000000 3 C 2.746609 2.660166 0.000000 4 C 1.499656 2.745775 1.885451 0.000000 5 H 1.086517 2.357752 3.570373 2.286856 0.000000 6 H 2.287086 3.569444 2.358385 1.086432 2.700494 7 C 2.605638 1.462560 2.394738 2.969406 3.456251 8 H 3.308944 2.205977 3.410376 3.842336 4.120187 9 C 2.969607 2.394816 1.462434 2.606160 3.949426 10 H 3.842661 3.410445 2.205888 3.309574 4.883253 11 H 3.613222 3.752353 1.093839 2.406770 4.423578 12 H 2.405640 1.093900 3.752455 3.612595 2.546555 13 C 3.042596 2.534513 1.522340 2.635180 3.473842 14 H 4.107010 3.291790 2.176512 3.665102 4.539125 15 H 3.288738 3.282243 2.154504 2.712945 3.497811 16 C 2.634610 1.522441 2.534446 3.042586 2.810415 17 H 3.664309 2.176568 3.291339 4.106944 3.796411 18 H 2.712799 2.154604 3.282534 3.288965 2.451682 19 C 2.341499 3.556172 3.557282 2.341426 3.200122 20 H 2.950266 3.614578 3.615464 2.950264 3.919305 21 H 3.127416 4.545347 4.546467 3.127253 3.772976 22 O 1.429123 2.690570 3.663698 2.350337 2.048883 23 O 2.350372 3.662571 2.691620 1.428961 3.235337 6 7 8 9 10 6 H 0.000000 7 C 3.948955 0.000000 8 H 4.882732 1.083791 0.000000 9 C 3.456211 1.351818 2.147628 0.000000 10 H 4.120275 2.147611 2.542984 1.083806 0.000000 11 H 2.546983 3.361173 4.296763 2.179534 2.479117 12 H 4.422966 2.179512 2.479002 3.361202 4.296763 13 C 2.810459 2.918250 3.987211 2.535675 3.460213 14 H 3.796553 3.459276 4.449662 2.977899 3.737766 15 H 2.451423 3.871201 4.951361 3.445344 4.319138 16 C 3.473593 2.535607 3.460083 2.918180 3.987165 17 H 4.538931 2.977404 3.737153 3.458746 4.449123 18 H 3.497914 3.445444 4.319155 3.871364 4.951544 19 C 3.200303 3.270946 3.521088 3.271439 3.521837 20 H 3.919366 2.907589 2.910258 2.908059 2.911015 21 H 3.773199 4.349635 4.517673 4.350102 4.518400 22 O 3.235586 2.944180 3.226155 3.436529 4.039450 23 O 2.048927 3.435947 4.038724 2.944448 3.226672 11 12 13 14 15 11 H 0.000000 12 H 4.843302 0.000000 13 C 2.209234 3.515161 0.000000 14 H 2.574328 4.210504 1.106497 0.000000 15 H 2.518692 4.184215 1.107344 1.761911 0.000000 16 C 3.515124 2.209222 1.543481 2.182195 2.187260 17 H 4.210269 2.574095 2.182190 2.291988 2.896312 18 H 4.184397 2.518799 2.187254 2.895968 2.305109 19 C 4.036927 4.035837 4.635507 5.575970 4.983346 20 H 4.094174 4.093235 4.817868 5.621659 5.369152 21 H 4.915145 4.914039 5.609066 6.583272 5.833796 22 O 4.435835 2.902360 4.305018 5.314695 4.649777 23 O 2.903438 4.434869 3.866426 4.787996 4.033385 16 17 18 19 20 16 C 0.000000 17 H 1.106489 0.000000 18 H 1.107335 1.761918 0.000000 19 C 4.635189 5.575312 4.983361 0.000000 20 H 4.817578 5.620937 5.369175 1.098294 0.000000 21 H 5.608751 6.582638 5.833825 1.097756 1.863804 22 O 3.866137 4.787340 4.033429 1.448080 2.083571 23 O 4.304719 5.314221 4.649801 1.448135 2.083554 21 22 23 21 H 0.000000 22 O 2.067424 0.000000 23 O 2.067462 2.321871 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): 1.9791247 1.1028327 1.0113437 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 383.3171411108 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000096 0.000000 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524281011125E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=3.05D-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=3.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=4.56D-07 Max=4.59D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 45 RMS=6.46D-08 Max=5.06D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=9.92D-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 0.042868391 0.018524261 0.037469161 2 6 -0.046244273 -0.014127762 -0.039351512 3 6 -0.046295266 0.014158592 -0.039364652 4 6 0.042916764 -0.018568093 0.037480524 5 1 -0.002613187 -0.003048947 -0.001542719 6 1 -0.002620769 0.003051584 -0.001548164 7 6 -0.003249986 -0.005163640 0.005268362 8 1 0.004024498 0.001015539 0.001055660 9 6 -0.003246093 0.005164966 0.005286687 10 1 0.004027323 -0.001011775 0.001057239 11 1 -0.000697872 0.000618081 -0.000378175 12 1 -0.000690474 -0.000616815 -0.000374037 13 6 -0.000296354 0.000084365 -0.000233270 14 1 -0.001202117 -0.000565833 0.001661828 15 1 0.001550513 0.000174725 -0.000152597 16 6 -0.000302208 -0.000080165 -0.000232191 17 1 -0.001203939 0.000564004 0.001662018 18 1 0.001549813 -0.000172721 -0.000151614 19 6 0.005060429 -0.000001310 -0.001749927 20 1 0.000100867 0.000000033 -0.000075633 21 1 0.000430844 0.000000200 -0.000280881 22 8 0.003070713 -0.002473493 -0.002752918 23 8 0.003062382 0.002474204 -0.002753190 ------------------------------------------------------------------- Cartesian Forces: Max 0.046295266 RMS 0.014867299 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 = 0.000006537 at pt 45 Maximum DWI gradient std dev = 0.002017110 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 = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.80481 # 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 -0.481276 0.755676 -0.869219 2 6 0 0.922565 1.325547 0.186000 3 6 0 0.923975 -1.325740 0.185236 4 6 0 -0.481256 -0.754948 -0.870060 5 1 0 -0.362077 1.339817 -1.780282 6 1 0 -0.361426 -1.338467 -1.781339 7 6 0 0.627787 0.673787 1.470459 8 1 0 0.278489 1.274196 2.301664 9 6 0 0.628392 -0.675184 1.469977 10 1 0 0.279508 -1.276467 2.300742 11 1 0 0.865740 -2.419376 0.183230 12 1 0 0.863965 2.419230 0.185243 13 6 0 2.122816 -0.771006 -0.578395 14 1 0 3.072436 -1.147311 -0.154697 15 1 0 2.091547 -1.150806 -1.618139 16 6 0 2.122246 0.772399 -0.577665 17 1 0 3.071359 1.149000 -0.153113 18 1 0 2.091204 1.153157 -1.617055 19 6 0 -2.356987 -0.000425 0.320347 20 1 0 -2.198055 -0.000927 1.407169 21 1 0 -3.402411 -0.000461 -0.014976 22 8 0 -1.709456 1.160258 -0.252466 23 8 0 -1.709047 -1.160437 -0.253495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.846351 0.000000 3 C 2.723766 2.651287 0.000000 4 C 1.510624 2.722946 1.847736 0.000000 5 H 1.088790 2.348782 3.552800 2.287083 0.000000 6 H 2.287304 3.551904 2.349433 1.088707 2.678284 7 C 2.590526 1.470211 2.395336 2.957920 3.462766 8 H 3.301607 2.212127 3.414028 3.841155 4.132423 9 C 2.958135 2.395425 1.470085 2.591033 3.950372 10 H 3.841491 3.414108 2.212042 3.302231 4.889922 11 H 3.605976 3.745356 1.095188 2.386239 4.415252 12 H 2.385157 1.095251 3.745450 3.605369 2.555699 13 C 3.032595 2.533859 1.525805 2.620404 3.474882 14 H 4.093992 3.294396 2.182493 3.646151 4.541389 15 H 3.288612 3.279293 2.155455 2.708438 3.499966 16 C 2.619850 1.525908 2.533783 3.032574 2.817821 17 H 3.645371 2.182540 3.293945 4.093910 3.804283 18 H 2.708302 2.155561 3.279574 3.288832 2.465780 19 C 2.346284 3.540016 3.541105 2.346218 3.191952 20 H 2.949868 3.604034 3.604903 2.949867 3.915132 21 H 3.136001 4.528146 4.529246 3.135851 3.762483 22 O 1.432653 2.673407 3.647838 2.357522 2.044968 23 O 2.357547 3.646732 2.674438 1.432496 3.224388 6 7 8 9 10 6 H 0.000000 7 C 3.949924 0.000000 8 H 4.889418 1.083237 0.000000 9 C 3.462764 1.348972 2.148074 0.000000 10 H 4.132556 2.148059 2.550664 1.083251 0.000000 11 H 2.556136 3.358756 4.298268 2.180426 2.476644 12 H 4.414670 2.180397 2.476514 3.358784 4.298267 13 C 2.817897 2.918962 3.984863 2.537383 3.455822 14 H 3.804459 3.454539 4.438868 2.972511 3.721063 15 H 2.465547 3.874425 4.953047 3.450144 4.319364 16 C 3.474652 2.537311 3.455688 2.918893 3.984817 17 H 4.541213 2.972013 3.720448 3.454006 4.438325 18 H 3.500081 3.450236 4.319369 3.874586 4.953226 19 C 3.192132 3.268974 3.534969 3.269470 3.535725 20 H 3.915201 2.905965 2.925634 2.906436 2.926396 21 H 3.762697 4.347830 4.532174 4.348299 4.532910 22 O 3.224633 2.944118 3.238594 3.435285 4.051231 23 O 2.045015 3.434704 4.050503 2.944392 3.239127 11 12 13 14 15 11 H 0.000000 12 H 4.838607 0.000000 13 C 2.208492 3.513610 0.000000 14 H 2.569408 4.208696 1.105849 0.000000 15 H 2.521270 4.183814 1.107382 1.761766 0.000000 16 C 3.513573 2.208474 1.543405 2.183357 2.186834 17 H 4.208467 2.569155 2.183351 2.296312 2.897489 18 H 4.183991 2.521376 2.186829 2.897147 2.303963 19 C 4.031885 4.030820 4.633591 5.569529 4.987039 20 H 4.090692 4.089771 4.817200 5.615309 5.373583 21 H 4.909944 4.908864 5.607077 6.577114 5.837550 22 O 4.431167 2.898119 4.303756 5.310454 4.653353 23 O 2.899169 4.430225 3.865280 4.782522 4.038175 16 17 18 19 20 16 C 0.000000 17 H 1.105842 0.000000 18 H 1.107371 1.761774 0.000000 19 C 4.633272 5.568867 4.987051 0.000000 20 H 4.816909 5.614583 5.373601 1.098381 0.000000 21 H 5.606761 6.576476 5.837576 1.097886 1.863591 22 O 3.864988 4.781860 4.038213 1.447271 2.083619 23 O 4.303458 5.309977 4.653377 1.447325 2.083602 21 22 23 21 H 0.000000 22 O 2.066341 0.000000 23 O 2.066378 2.320695 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): 1.9840539 1.1067376 1.0142799 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 383.5905293892 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000129 0.000000 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618634294745E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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=3.78D-07 Max=3.60D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 35 RMS=5.06D-08 Max=4.30D-07 NDo= 72 LinEq1: Iter= 8 NonCon= 0 RMS=7.81D-09 Max=5.57D-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 0.042175541 0.016748028 0.037226552 2 6 -0.046557711 -0.014309807 -0.038161810 3 6 -0.046633133 0.014349205 -0.038192603 4 6 0.042242483 -0.016801270 0.037253423 5 1 -0.002123608 -0.003040250 -0.001076310 6 1 -0.002130865 0.003042817 -0.001080377 7 6 -0.002905305 -0.003886509 0.003968483 8 1 0.004161623 0.001030031 0.000957723 9 6 -0.002900477 0.003890165 0.003984720 10 1 0.004164836 -0.001026105 0.000959165 11 1 -0.000891252 0.000679102 -0.000537859 12 1 -0.000883580 -0.000677366 -0.000533644 13 6 -0.001207133 0.000154737 -0.000322166 14 1 -0.001403641 -0.000599500 0.001880260 15 1 0.001665016 0.000137968 -0.000120733 16 6 -0.001211483 -0.000150620 -0.000320876 17 1 -0.001405017 0.000597115 0.001879865 18 1 0.001663794 -0.000135753 -0.000119559 19 6 0.005552955 -0.000002038 -0.001823160 20 1 0.000123020 0.000000130 -0.000079988 21 1 0.000476181 0.000000088 -0.000301531 22 8 0.004017932 -0.002568001 -0.002720263 23 8 0.004009824 0.002567833 -0.002719312 ------------------------------------------------------------------- Cartesian Forces: Max 0.046633133 RMS 0.014661917 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= -0.0010606118 Current lowest Hessian eigenvalue = 0.0005782317 Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005584 at pt 67 Maximum DWI gradient std dev = 0.001685655 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.06265 # 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 -0.468099 0.760689 -0.857505 2 6 0 0.907848 1.321020 0.174139 3 6 0 0.909230 -1.321198 0.173362 4 6 0 -0.468054 -0.759979 -0.858334 5 1 0 -0.369138 1.328605 -1.783821 6 1 0 -0.368513 -1.327246 -1.784891 7 6 0 0.626926 0.672698 1.471518 8 1 0 0.294353 1.278147 2.305176 9 6 0 0.627532 -0.674094 1.471040 10 1 0 0.295386 -1.280403 2.304259 11 1 0 0.862023 -2.416788 0.180924 12 1 0 0.860278 2.416649 0.182953 13 6 0 2.122282 -0.770947 -0.578503 14 1 0 3.066816 -1.149613 -0.147209 15 1 0 2.098001 -1.150379 -1.618538 16 6 0 2.121711 0.772341 -0.577773 17 1 0 3.065735 1.151292 -0.145629 18 1 0 2.097652 1.152738 -1.617449 19 6 0 -2.355154 -0.000425 0.319761 20 1 0 -2.197544 -0.000927 1.406862 21 1 0 -3.400529 -0.000461 -0.016152 22 8 0 -1.708387 1.159640 -0.253105 23 8 0 -1.707981 -1.159820 -0.254133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.808725 0.000000 3 C 2.700736 2.642219 0.000000 4 C 1.520669 2.699938 1.810048 0.000000 5 H 1.091047 2.337597 3.533589 2.286591 0.000000 6 H 2.286796 3.532734 2.338251 1.090967 2.655852 7 C 2.575105 1.477305 2.395939 2.946142 3.466928 8 H 3.294184 2.218002 3.417499 3.839664 4.142784 9 C 2.946375 2.396040 1.477182 2.575591 3.949465 10 H 3.840015 3.417590 2.217924 3.294795 4.894988 11 H 3.597766 3.738095 1.096632 2.365201 4.404992 12 H 2.364179 1.096697 3.738180 3.597181 2.561934 13 C 3.022221 2.533308 1.529566 2.605430 3.473915 14 H 4.080367 3.296732 2.188010 3.626682 4.541569 15 H 3.288802 3.276884 2.157143 2.704619 3.501351 16 C 2.604899 1.529669 2.533223 3.022185 2.822820 17 H 3.625923 2.188044 3.296283 4.080266 3.809655 18 H 2.704496 2.157254 3.277151 3.289011 2.478642 19 C 2.350793 3.523436 3.524497 2.350739 3.183651 20 H 2.949304 3.593133 3.593979 2.949306 3.910394 21 H 3.144261 4.510503 4.511573 3.144129 3.752386 22 O 1.436237 2.655799 3.631577 2.364247 2.040889 23 O 2.364258 3.630501 2.656800 1.436088 3.213207 6 7 8 9 10 6 H 0.000000 7 C 3.949034 0.000000 8 H 4.894498 1.082663 0.000000 9 C 3.466958 1.346792 2.148961 0.000000 10 H 4.142958 2.148948 2.558551 1.082675 0.000000 11 H 2.562371 3.356460 4.299679 2.180910 2.474066 12 H 4.404440 2.180876 2.473922 3.356491 4.299679 13 C 2.822924 2.919381 3.981923 2.538559 3.450712 14 H 3.809861 3.448791 4.426597 2.965629 3.702382 15 H 2.478436 3.877643 4.954434 3.454652 4.319105 16 C 3.473703 2.538485 3.450576 2.919311 3.981875 17 H 4.541409 2.965132 3.701769 3.448258 4.426051 18 H 3.501476 3.454735 4.319098 3.877801 4.954608 19 C 3.183827 3.266870 3.549156 3.267367 3.549920 20 H 3.910468 2.904407 2.941522 2.904880 2.942291 21 H 3.752589 4.345883 4.547039 4.346355 4.547784 22 O 3.213446 2.943658 3.251126 3.433915 4.063130 23 O 2.040937 3.433334 4.062399 2.943938 3.251674 11 12 13 14 15 11 H 0.000000 12 H 4.833438 0.000000 13 C 2.207662 3.511871 0.000000 14 H 2.564082 4.206666 1.105237 0.000000 15 H 2.523786 4.183422 1.107354 1.761651 0.000000 16 C 3.511833 2.207639 1.543288 2.184608 2.186459 17 H 4.206445 2.563813 2.184602 2.300906 2.898907 18 H 4.183592 2.523889 2.186454 2.898570 2.303117 19 C 4.025955 4.024918 4.631200 5.562055 4.990990 20 H 4.086596 4.085695 4.816171 5.607861 5.378289 21 H 4.903757 4.902708 5.604581 6.569953 5.841557 22 O 4.425633 2.892795 4.301985 5.305321 4.657165 23 O 2.893815 4.424718 3.863593 4.776005 4.043165 16 17 18 19 20 16 C 0.000000 17 H 1.105231 0.000000 18 H 1.107343 1.761659 0.000000 19 C 4.630881 5.561392 4.990997 0.000000 20 H 4.815878 5.607133 5.378300 1.098467 0.000000 21 H 5.604265 6.569313 5.841577 1.098020 1.863368 22 O 3.863297 4.775340 4.043195 1.446455 2.083669 23 O 4.301689 5.304844 4.657188 1.446507 2.083653 21 22 23 21 H 0.000000 22 O 2.065266 0.000000 23 O 2.065301 2.319459 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): 1.9893664 1.1109078 1.0173921 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 383.8965294621 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000163 0.000000 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710702072045E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=1.35D-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=7.72D-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=5.63D-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 0.040388975 0.014761172 0.036072903 2 6 -0.045679853 -0.014015135 -0.036164099 3 6 -0.045781068 0.014063915 -0.036214032 4 6 0.040474282 -0.014823527 0.036116206 5 1 -0.001614594 -0.002951705 -0.000658614 6 1 -0.001620977 0.002953818 -0.000660930 7 6 -0.002520214 -0.002876993 0.002715273 8 1 0.004225879 0.001018356 0.000835079 9 6 -0.002515440 0.002882936 0.002728255 10 1 0.004229423 -0.001014391 0.000836196 11 1 -0.001064976 0.000707492 -0.000674168 12 1 -0.001057033 -0.000705177 -0.000669833 13 6 -0.002144284 0.000209232 -0.000358076 14 1 -0.001580029 -0.000608282 0.002061572 15 1 0.001738028 0.000089534 -0.000076159 16 6 -0.002146025 -0.000205171 -0.000356409 17 1 -0.001580670 0.000605299 0.002060389 18 1 0.001736178 -0.000087157 -0.000074827 19 6 0.005963666 -0.000002852 -0.001858851 20 1 0.000146612 0.000000241 -0.000083367 21 1 0.000515975 -0.000000071 -0.000318194 22 8 0.004946608 -0.002602838 -0.002630372 23 8 0.004939536 0.002601305 -0.002627942 ------------------------------------------------------------------- Cartesian Forces: Max 0.045781068 RMS 0.014124315 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 = 0.000005273 at pt 29 Maximum DWI gradient std dev = 0.001487224 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 = 2.32048 # 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 -0.455050 0.765258 -0.845758 2 6 0 0.892902 1.316451 0.162497 3 6 0 0.894246 -1.316612 0.161700 4 6 0 -0.454974 -0.764570 -0.846570 5 1 0 -0.374550 1.317314 -1.785975 6 1 0 -0.373947 -1.315948 -1.787051 7 6 0 0.626158 0.671857 1.472223 8 1 0 0.311101 1.282201 2.308348 9 6 0 0.626766 -0.673251 1.471749 10 1 0 0.312147 -1.284442 2.307434 11 1 0 0.857493 -2.414024 0.178026 12 1 0 0.855780 2.413895 0.180073 13 6 0 2.121410 -0.770869 -0.578618 14 1 0 3.060294 -1.152013 -0.138720 15 1 0 2.104972 -1.150142 -1.618763 16 6 0 2.120839 0.772264 -0.577888 17 1 0 3.059213 1.153679 -0.137146 18 1 0 2.104615 1.152512 -1.617669 19 6 0 -2.353110 -0.000426 0.319140 20 1 0 -2.196911 -0.000926 1.406529 21 1 0 -3.398411 -0.000462 -0.017442 22 8 0 -1.707042 1.158991 -0.253745 23 8 0 -1.706637 -1.159172 -0.254773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.771262 0.000000 3 C 2.677640 2.633063 0.000000 4 C 1.529829 2.676871 1.772500 0.000000 5 H 1.093276 2.324430 3.512954 2.285430 0.000000 6 H 2.285613 3.512146 2.325069 1.093201 2.633262 7 C 2.559447 1.483926 2.396528 2.934105 3.468989 8 H 3.286731 2.223587 3.420816 3.837923 4.151485 9 C 2.934360 2.396640 1.483808 2.559903 3.946865 10 H 3.838291 3.420917 2.223521 3.287321 4.898640 11 H 3.588695 3.730675 1.098149 2.343729 4.392961 12 H 2.342778 1.098212 3.730750 3.588136 2.565453 13 C 3.011511 2.532862 1.533570 2.590288 3.471027 14 H 4.066138 3.298733 2.192968 3.606699 4.539733 15 H 3.289378 3.275070 2.159542 2.701532 3.502046 16 C 2.589789 1.533668 2.532770 3.011456 2.825512 17 H 3.605974 2.192985 3.298291 4.066015 3.812628 18 H 2.701425 2.159656 3.275319 3.289574 2.490330 19 C 2.354971 3.506465 3.507485 2.354934 3.175319 20 H 2.948544 3.581905 3.582720 2.948551 3.905232 21 H 3.152112 4.492439 4.493468 3.152005 3.742724 22 O 1.439788 2.637757 3.614956 2.370486 2.036745 23 O 2.370477 3.613921 2.638717 1.439650 3.201877 6 7 8 9 10 6 H 0.000000 7 C 3.946447 0.000000 8 H 4.898159 1.082075 0.000000 9 C 3.469043 1.345108 2.150194 0.000000 10 H 4.151689 2.150183 2.566643 1.082085 0.000000 11 H 2.565881 3.354269 4.301034 2.181111 2.471383 12 H 4.392441 2.181072 2.471226 3.354302 4.301034 13 C 2.825637 2.919450 3.978302 2.539192 3.444776 14 H 3.812858 3.441898 4.412664 2.957175 3.681510 15 H 2.490151 3.880821 4.955448 3.458870 4.318250 16 C 3.470830 2.539115 3.444640 2.919380 3.978252 17 H 4.539585 2.956683 3.680907 3.441368 4.412116 18 H 3.502178 3.458944 4.318231 3.880972 4.955614 19 C 3.175488 3.264598 3.563719 3.265096 3.564492 20 H 3.905309 2.902873 2.958009 2.903347 2.958787 21 H 3.742914 4.343762 4.562346 4.344236 4.563102 22 O 3.202108 2.942803 3.263802 3.432360 4.075185 23 O 2.036791 3.431780 4.074451 2.943087 3.264366 11 12 13 14 15 11 H 0.000000 12 H 4.827919 0.000000 13 C 2.206796 3.510008 0.000000 14 H 2.558384 4.204428 1.104666 0.000000 15 H 2.526272 4.183140 1.107258 1.761582 0.000000 16 C 3.509969 2.206769 1.543134 2.185930 2.186166 17 H 4.204213 2.558102 2.185923 2.305693 2.900579 18 H 4.183301 2.526372 2.186162 2.900250 2.302654 19 C 4.019121 4.018117 4.628269 5.553443 4.995179 20 H 4.081868 4.080990 4.814719 5.599197 5.383242 21 H 4.896551 4.895536 5.601506 6.561681 5.845787 22 O 4.419242 2.886354 4.299645 5.299195 4.661204 23 O 2.887340 4.418357 3.861294 4.768349 4.048322 16 17 18 19 20 16 C 0.000000 17 H 1.104661 0.000000 18 H 1.107247 1.761592 0.000000 19 C 4.627951 5.552782 4.995178 0.000000 20 H 4.814426 5.598471 5.383244 1.098550 0.000000 21 H 5.601190 6.561042 5.845800 1.098155 1.863141 22 O 3.860997 4.767684 4.048340 1.445632 2.083720 23 O 4.299351 5.298720 4.661224 1.445681 2.083705 21 22 23 21 H 0.000000 22 O 2.064195 0.000000 23 O 2.064228 2.318163 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): 1.9950283 1.1153556 1.0206920 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 384.2353232045 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000198 0.000000 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798490481840E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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=9.87D-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=5.22D-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 0.037545558 0.012619484 0.034005625 2 6 -0.043615984 -0.013230230 -0.033392196 3 6 -0.043742590 0.013288572 -0.033461426 4 6 0.037647514 -0.012689935 0.034065120 5 1 -0.001124995 -0.002797678 -0.000314583 6 1 -0.001130081 0.002798946 -0.000314951 7 6 -0.002097539 -0.002093718 0.001559238 8 1 0.004219399 0.000982202 0.000697082 9 6 -0.002093848 0.002101917 0.001567782 10 1 0.004223179 -0.000978353 0.000697684 11 1 -0.001208678 0.000699322 -0.000778019 12 1 -0.001200462 -0.000696348 -0.000773518 13 6 -0.003062814 0.000244981 -0.000332899 14 1 -0.001723416 -0.000591331 0.002197884 15 1 0.001766567 0.000032899 -0.000020544 16 6 -0.003060807 -0.000240898 -0.000330668 17 1 -0.001723021 0.000587724 0.002195718 18 1 0.001764031 -0.000030423 -0.000019097 19 6 0.006285739 -0.000003782 -0.001858025 20 1 0.000171401 0.000000360 -0.000085747 21 1 0.000549315 -0.000000277 -0.000330487 22 8 0.005808390 -0.002573881 -0.002489072 23 8 0.005803141 0.002570449 -0.002484900 ------------------------------------------------------------------- Cartesian Forces: Max 0.043742590 RMS 0.013258155 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 = 0.000005380 at pt 29 Maximum DWI gradient std dev = 0.001401518 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 = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.57832 # 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 -0.442205 0.769387 -0.834020 2 6 0 0.877760 1.311902 0.151092 3 6 0 0.879054 -1.312039 0.150267 4 6 0 -0.442090 -0.768726 -0.834808 5 1 0 -0.378377 1.305917 -1.786976 6 1 0 -0.377793 -1.304548 -1.788051 7 6 0 0.625491 0.671202 1.472587 8 1 0 0.328951 1.286371 2.311170 9 6 0 0.626100 -0.672592 1.472115 10 1 0 0.330014 -1.288596 2.310258 11 1 0 0.852080 -2.411156 0.174544 12 1 0 0.850403 2.411042 0.176611 13 6 0 2.120148 -0.770777 -0.578721 14 1 0 3.052756 -1.154472 -0.129099 15 1 0 2.112501 -1.150144 -1.618754 16 6 0 2.119579 0.772173 -0.577989 17 1 0 3.051678 1.156121 -0.127537 18 1 0 2.112131 1.152524 -1.617653 19 6 0 -2.350810 -0.000428 0.318480 20 1 0 -2.196121 -0.000924 1.406163 21 1 0 -3.396005 -0.000463 -0.018873 22 8 0 -1.705375 1.158311 -0.254390 23 8 0 -1.704971 -1.158492 -0.255416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.734092 0.000000 3 C 2.654597 2.623942 0.000000 4 C 1.538113 2.653868 1.735219 0.000000 5 H 1.095473 2.309550 3.491094 2.283599 0.000000 6 H 2.283754 3.490344 2.310151 1.095405 2.610465 7 C 2.543630 1.490129 2.397096 2.921848 3.469202 8 H 3.279356 2.228852 3.424011 3.836027 4.158785 9 C 2.922129 2.397217 1.490020 2.544045 3.942733 10 H 3.836417 3.424121 2.228801 3.279915 4.901085 11 H 3.578859 3.723220 1.099715 2.321905 4.379294 12 H 2.321043 1.099777 3.723285 3.578328 2.566491 13 C 3.000489 2.532530 1.537759 2.575005 3.466290 14 H 4.051283 3.300321 2.197237 3.586192 4.535939 15 H 3.290430 3.273929 2.162646 2.699256 3.502143 16 C 2.574548 1.537850 2.532430 3.000412 2.826007 17 H 3.585512 2.197231 3.299892 4.051134 3.813326 18 H 2.699168 2.162761 3.274156 3.290607 2.500966 19 C 2.358738 3.489110 3.490078 2.358721 3.167013 20 H 2.947545 3.570358 3.571134 2.947557 3.899764 21 H 3.159441 4.473952 4.474927 3.159366 3.733483 22 O 1.443202 2.619273 3.598007 2.376183 2.032617 23 O 2.376148 3.597025 2.620180 1.443080 3.190429 6 7 8 9 10 6 H 0.000000 7 C 3.942325 0.000000 8 H 4.900608 1.081476 0.000000 9 C 3.469272 1.343794 2.151708 0.000000 10 H 4.159011 2.151698 2.574967 1.081485 0.000000 11 H 2.566894 3.352192 4.302388 2.181138 2.468596 12 H 4.378809 2.181096 2.468429 3.352229 4.302391 13 C 2.826146 2.919104 3.973879 2.539241 3.437865 14 H 3.813569 3.433671 4.396788 2.946991 3.658111 15 H 2.500813 3.883927 4.956003 3.462790 4.316661 16 C 3.466106 2.539165 3.437731 2.919033 3.973825 17 H 4.535799 2.946511 3.657527 3.433149 4.396242 18 H 3.502280 3.462853 4.316631 3.884071 4.956157 19 C 3.167175 3.262119 3.578796 3.262617 3.579577 20 H 3.899840 2.901321 2.975256 2.901796 2.976045 21 H 3.733662 4.341430 4.578246 4.341904 4.579011 22 O 3.190652 2.941541 3.276733 3.430568 4.087490 23 O 2.032659 3.429990 4.086754 2.941828 3.277311 11 12 13 14 15 11 H 0.000000 12 H 4.822198 0.000000 13 C 2.205957 3.508098 0.000000 14 H 2.552337 4.201989 1.104146 0.000000 15 H 2.528780 4.183094 1.107090 1.761582 0.000000 16 C 3.508054 2.205928 1.542951 2.187301 2.185989 17 H 4.201780 2.552047 2.187293 2.310595 2.902524 18 H 4.183242 2.528875 2.185986 2.902206 2.302669 19 C 4.011338 4.010371 4.624702 5.543525 4.999586 20 H 4.076473 4.075620 4.812755 5.589133 5.388418 21 H 4.888259 4.887284 5.597746 6.552129 5.850215 22 O 4.411990 2.878732 4.296650 5.291925 4.665472 23 O 2.879677 4.411140 3.858288 4.759405 4.053622 16 17 18 19 20 16 C 0.000000 17 H 1.104143 0.000000 18 H 1.107079 1.761592 0.000000 19 C 4.624386 5.542871 4.999575 0.000000 20 H 4.812464 5.588415 5.388408 1.098628 0.000000 21 H 5.597432 6.551497 5.850217 1.098289 1.862914 22 O 3.857991 4.758745 4.053625 1.444798 2.083769 23 O 4.296360 5.291455 4.665485 1.444845 2.083756 21 22 23 21 H 0.000000 22 O 2.063118 0.000000 23 O 2.063148 2.316803 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): 2.0010017 1.1201054 1.0241997 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 384.6076839269 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000234 0.000000 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879977030203E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.74D-03 Max=1.40D-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=8.78D-06 Max=7.91D-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=6.24D-09 Max=4.52D-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 0.033637686 0.010341056 0.030978507 2 6 -0.040329761 -0.011933048 -0.029834659 3 6 -0.040478666 0.012000122 -0.029921293 4 6 0.033752347 -0.010417521 0.031052153 5 1 -0.000683396 -0.002587644 -0.000058553 6 1 -0.000686964 0.002587765 -0.000056992 7 6 -0.001630504 -0.001487147 0.000535698 8 1 0.004138700 0.000921032 0.000551544 9 6 -0.001628955 0.001497562 0.000538737 10 1 0.004142578 -0.000917455 0.000551401 11 1 -0.001312726 0.000651466 -0.000842004 12 1 -0.001304248 -0.000647845 -0.000837306 13 6 -0.003919839 0.000258656 -0.000237212 14 1 -0.001824261 -0.000547273 0.002279810 15 1 0.001746497 -0.000028533 0.000044539 16 6 -0.003912978 -0.000254429 -0.000234207 17 1 -0.001822522 0.000543039 0.002276506 18 1 0.001743263 0.000031032 0.000046027 19 6 0.006505064 -0.000004894 -0.001818568 20 1 0.000197234 0.000000481 -0.000086924 21 1 0.000574521 -0.000000524 -0.000337279 22 8 0.006549870 -0.002472899 -0.002298078 23 8 0.006547061 0.002467001 -0.002291847 ------------------------------------------------------------------- Cartesian Forces: Max 0.040478666 RMS 0.012052472 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 = 0.000005700 at pt 19 Maximum DWI gradient std dev = 0.001440242 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 2.83616 # 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 -0.429662 0.773055 -0.822351 2 6 0 0.862444 1.307454 0.139962 3 6 0 0.863675 -1.307563 0.139099 4 6 0 -0.429499 -0.772425 -0.823106 5 1 0 -0.380695 1.294326 -1.787071 6 1 0 -0.380124 -1.292960 -1.788135 7 6 0 0.624948 0.670688 1.472612 8 1 0 0.348264 1.290680 2.313647 9 6 0 0.625556 -0.672074 1.472140 10 1 0 0.349345 -1.292889 2.312732 11 1 0 0.845664 -2.408277 0.170466 12 1 0 0.844027 2.408182 0.172556 13 6 0 2.118416 -0.770673 -0.578779 14 1 0 3.044016 -1.156939 -0.118127 15 1 0 2.120670 -1.150448 -1.618425 16 6 0 2.117851 0.772071 -0.578047 17 1 0 3.042950 1.158567 -0.116584 18 1 0 2.120283 1.152840 -1.617317 19 6 0 -2.348183 -0.000430 0.317768 20 1 0 -2.195113 -0.000921 1.405753 21 1 0 -3.393226 -0.000466 -0.020483 22 8 0 -1.703319 1.157595 -0.255044 23 8 0 -1.702915 -1.157779 -0.256067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.697399 0.000000 3 C 2.631744 2.615018 0.000000 4 C 1.545480 2.631067 1.698386 0.000000 5 H 1.097636 2.293256 3.468201 2.281023 0.000000 6 H 2.281143 3.467519 2.293792 1.097577 2.587286 7 C 2.527753 1.495938 2.397650 2.909426 3.467819 8 H 3.272245 2.233735 3.427123 3.834128 4.165007 9 C 2.909737 2.397779 1.495842 2.528115 3.937222 10 H 3.834543 3.427241 2.233703 3.272761 4.902552 11 H 3.568335 3.715894 1.101308 2.299835 4.364078 12 H 2.299079 1.101364 3.715948 3.567839 2.565299 13 C 2.989168 2.532325 1.542069 2.559604 3.459732 14 H 4.035746 3.301379 2.200622 3.565130 4.530201 15 H 3.292080 3.273583 2.166475 2.697925 3.501741 16 C 2.559200 1.542147 2.532220 2.989066 2.824397 17 H 3.564514 2.200589 3.300971 4.035568 3.811863 18 H 2.697856 2.166586 3.273782 3.292235 2.510723 19 C 2.361963 3.471354 3.472254 2.361973 3.158757 20 H 2.946236 3.558473 3.559201 2.946256 3.894085 21 H 3.166077 4.455011 4.455915 3.166039 3.724602 22 O 1.446344 2.600313 3.580756 2.381237 2.028580 23 O 2.381170 3.579844 2.601149 1.446243 3.178845 6 7 8 9 10 6 H 0.000000 7 C 3.936821 0.000000 8 H 4.902077 1.080872 0.000000 9 C 3.467893 1.342762 2.153469 0.000000 10 H 4.165241 2.153461 2.583569 1.080879 0.000000 11 H 2.565659 3.350273 4.303825 2.181101 2.465710 12 H 4.363635 2.181060 2.465535 3.350316 4.303834 13 C 2.824540 2.918249 3.968469 2.538626 3.429746 14 H 3.812107 3.423823 4.378521 2.934789 3.631640 15 H 2.510594 3.886931 4.955978 3.466381 4.314148 16 C 3.459559 2.538551 3.429619 2.918178 3.968410 17 H 4.530067 2.934332 3.631090 3.423314 4.377981 18 H 3.501879 3.466433 4.314109 3.887063 4.956117 19 C 3.158910 3.259382 3.594624 3.259878 3.595412 20 H 3.894159 2.899702 2.993538 2.900178 2.994338 21 H 3.724771 4.338837 4.594994 4.339308 4.595769 22 O 3.179062 2.939847 3.290118 3.428485 4.100216 23 O 2.028616 3.427911 4.099478 2.940134 3.290708 11 12 13 14 15 11 H 0.000000 12 H 4.816460 0.000000 13 C 2.205224 3.506236 0.000000 14 H 2.545955 4.199349 1.103692 0.000000 15 H 2.531385 4.183453 1.106841 1.761676 0.000000 16 C 3.506187 2.205196 1.542745 2.188696 2.185973 17 H 4.199148 2.545663 2.188688 2.315507 2.904768 18 H 4.183585 2.531474 2.185971 2.904468 2.303289 19 C 4.002509 4.001587 4.620344 5.532027 5.004201 20 H 4.070334 4.069512 4.810138 5.577371 5.393798 21 H 4.878750 4.877824 5.593131 6.541028 5.854821 22 O 4.403841 2.869805 4.292864 5.283276 4.669986 23 O 2.870702 4.403034 3.854422 4.748935 4.059049 16 17 18 19 20 16 C 0.000000 17 H 1.103691 0.000000 18 H 1.106830 1.761688 0.000000 19 C 4.620032 5.531387 5.004176 0.000000 20 H 4.809848 5.576668 5.393771 1.098701 0.000000 21 H 5.592823 6.540410 5.854809 1.098422 1.862693 22 O 3.854128 4.748288 4.059033 1.443947 2.083811 23 O 4.292581 5.282817 4.669990 1.443992 2.083801 21 22 23 21 H 0.000000 22 O 2.062016 0.000000 23 O 2.062043 2.315374 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): 2.0072435 1.1252019 1.0279497 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 385.0154505124 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953043396537E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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=6.89D-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=2.54D-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=3.97D-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 0.028642598 0.007933240 0.026920039 2 6 -0.035765096 -0.010100645 -0.025465046 3 6 -0.035929264 0.010173975 -0.025564327 4 6 0.028762565 -0.008011975 0.027003071 5 1 -0.000311446 -0.002325165 0.000101714 6 1 -0.000313481 0.002323926 0.000104965 7 6 -0.001104411 -0.001012145 -0.000322920 8 1 0.003973945 0.000831517 0.000405578 9 6 -0.001106061 0.001024764 -0.000326289 10 1 0.003977713 -0.000828392 0.000404493 11 1 -0.001366911 0.000561608 -0.000858993 12 1 -0.001358253 -0.000557450 -0.000854125 13 6 -0.004667754 0.000245188 -0.000057168 14 1 -0.001869530 -0.000473660 0.002294328 15 1 0.001671493 -0.000091062 0.000117531 16 6 -0.004655099 -0.000240680 -0.000053215 17 1 -0.001866175 0.000468847 0.002289795 18 1 0.001667635 0.000093490 0.000118966 19 6 0.006595619 -0.000006203 -0.001733774 20 1 0.000224048 0.000000593 -0.000086451 21 1 0.000588718 -0.000000807 -0.000336354 22 8 0.007104545 -0.002285824 -0.002055210 23 8 0.007104602 0.002276858 -0.002046609 ------------------------------------------------------------------- Cartesian Forces: Max 0.035929264 RMS 0.010491586 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 = 0.000006138 at pt 19 Maximum DWI gradient std dev = 0.001655637 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 3.09398 # 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 -0.417582 0.776195 -0.810860 2 6 0 0.846970 1.303236 0.129180 3 6 0 0.848123 -1.303311 0.128269 4 6 0 -0.417364 -0.775601 -0.811576 5 1 0 -0.381566 1.282379 -1.786543 6 1 0 -0.381002 -1.281024 -1.787587 7 6 0 0.624579 0.670286 1.472280 8 1 0 0.369647 1.295160 2.315799 9 6 0 0.625186 -0.671665 1.471804 10 1 0 0.370749 -1.297354 2.314875 11 1 0 0.838023 -2.405520 0.165753 12 1 0 0.836435 2.405449 0.167871 13 6 0 2.116073 -0.770566 -0.578738 14 1 0 3.033772 -1.159331 -0.105428 15 1 0 2.129630 -1.151153 -1.617635 16 6 0 2.115515 0.771966 -0.578004 17 1 0 3.032729 1.160930 -0.103913 18 1 0 2.129221 1.153558 -1.616519 19 6 0 -2.345105 -0.000433 0.316988 20 1 0 -2.193780 -0.000918 1.405284 21 1 0 -3.389939 -0.000472 -0.022332 22 8 0 -1.700765 1.156843 -0.255712 23 8 0 -1.700360 -1.157031 -0.256732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.661487 0.000000 3 C 2.609274 2.606547 0.000000 4 C 1.551796 2.608664 1.662300 0.000000 5 H 1.099762 2.275902 3.444478 2.277526 0.000000 6 H 2.277605 3.443881 2.276345 1.099715 2.563403 7 C 2.511980 1.501333 2.398212 2.896935 3.465099 8 H 3.265739 2.238126 3.430200 3.832481 4.170575 9 C 2.897278 2.398346 1.501254 2.512277 3.930479 10 H 3.832922 3.430324 2.238117 3.266197 4.903328 11 H 3.557193 3.708948 1.102893 2.277674 4.347350 12 H 2.277046 1.102942 3.708989 3.556741 2.562137 13 C 2.977541 2.532276 1.546407 2.544118 3.451314 14 H 4.019420 3.301724 2.202818 3.543477 4.522458 15 H 3.294517 3.274234 2.171081 2.697767 3.500959 16 C 2.543780 1.546468 2.532168 2.977414 2.820727 17 H 3.542942 2.202754 3.301348 4.019214 3.808333 18 H 2.697720 2.171182 3.274401 3.294644 2.519832 19 C 2.364433 3.453139 3.453956 2.364473 3.150546 20 H 2.944500 3.546184 3.546854 2.944531 3.888281 21 H 3.171734 4.435540 4.436354 3.171741 3.715973 22 O 1.449014 2.580799 3.563232 2.385465 2.024719 23 O 2.385359 3.562406 2.581548 1.448938 3.167058 6 7 8 9 10 6 H 0.000000 7 C 3.930081 0.000000 8 H 4.902854 1.080270 0.000000 9 C 3.465164 1.341952 2.155465 0.000000 10 H 4.170802 2.155459 2.592514 1.080275 0.000000 11 H 2.562430 3.348605 4.305474 2.181128 2.462743 12 H 4.346959 2.181090 2.462566 3.348657 4.305490 13 C 2.820862 2.916724 3.961764 2.537173 3.420038 14 H 3.808562 3.411872 4.357112 2.920062 3.601195 15 H 2.519727 3.889780 4.955188 3.469567 4.310415 16 C 3.451153 2.537103 3.419924 2.916653 3.961697 17 H 4.522329 2.919640 3.600699 3.411386 4.356586 18 H 3.501096 3.469607 4.310368 3.889897 4.955305 19 C 3.150691 3.256315 3.611604 3.256806 3.612398 20 H 3.888350 2.897957 3.013306 2.898431 3.014119 21 H 3.716133 4.335913 4.613026 4.336378 4.613807 22 O 3.167272 2.937672 3.304301 3.426048 4.113656 23 O 2.024746 3.425480 4.112917 2.937956 3.304898 11 12 13 14 15 11 H 0.000000 12 H 4.810970 0.000000 13 C 2.204712 3.504564 0.000000 14 H 2.539260 4.196503 1.103328 0.000000 15 H 2.534198 4.184472 1.106497 1.761905 0.000000 16 C 3.504508 2.204686 1.542532 2.190076 2.186188 17 H 4.196311 2.538976 2.190067 2.320262 2.907348 18 H 4.184581 2.534279 2.186187 2.907072 2.304711 19 C 3.992445 3.991579 4.614926 5.518496 5.009010 20 H 4.063297 4.062511 4.806614 5.563405 5.399348 21 H 4.867781 4.866916 5.587379 6.527934 5.859583 22 O 4.394713 2.859339 4.288064 5.272863 4.674784 23 O 2.860176 4.393959 3.849442 4.736550 4.064593 16 17 18 19 20 16 C 0.000000 17 H 1.103330 0.000000 18 H 1.106487 1.761918 0.000000 19 C 4.614623 5.517882 5.008966 0.000000 20 H 4.806330 5.562730 5.399300 1.098766 0.000000 21 H 5.587080 6.527341 5.859552 1.098552 1.862494 22 O 3.849155 4.735929 4.064553 1.443069 2.083838 23 O 4.287791 5.272422 4.674776 1.443111 2.083833 21 22 23 21 H 0.000000 22 O 2.060863 0.000000 23 O 2.060886 2.313874 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): 2.0136935 1.1307247 1.0320012 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 385.4620945377 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101548491912 A.U. after 11 cycles NFock= 10 Conv=0.69D-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=5.66D-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=4.34D-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 0.022570308 0.005424026 0.021759964 2 6 -0.029883251 -0.007727456 -0.020280557 3 6 -0.030050154 0.007802204 -0.020383769 4 6 0.022683542 -0.005498987 0.021843804 5 1 -0.000026899 -0.002006434 0.000163144 6 1 -0.000027656 0.002003833 0.000167532 7 6 -0.000496374 -0.000631511 -0.000976763 8 1 0.003706265 0.000706541 0.000266154 9 6 -0.000502204 0.000646296 -0.000986992 10 1 0.003709624 -0.000704028 0.000263969 11 1 -0.001358770 0.000429123 -0.000820698 12 1 -0.001350146 -0.000424711 -0.000815793 13 6 -0.005243554 0.000196534 0.000228624 14 1 -0.001839973 -0.000366713 0.002221423 15 1 0.001531518 -0.000149775 0.000196538 16 6 -0.005224569 -0.000191653 0.000233574 17 1 -0.001834829 0.000361458 0.002215714 18 1 0.001527230 0.000152016 0.000197787 19 6 0.006511221 -0.000007696 -0.001589825 20 1 0.000251725 0.000000670 -0.000083435 21 1 0.000586945 -0.000001103 -0.000323619 22 8 0.007378511 -0.001989717 -0.001754028 23 8 0.007381491 0.001977083 -0.001742748 ------------------------------------------------------------------- Cartesian Forces: Max 0.030050154 RMS 0.008570265 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 = 0.000006559 at pt 19 Maximum DWI gradient std dev = 0.002175132 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 = 0.25778 NET REACTION COORDINATE UP TO THIS POINT = 3.35176 # 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 -0.406262 0.778661 -0.799795 2 6 0 0.831361 1.299482 0.118902 3 6 0 0.832418 -1.299514 0.117932 4 6 0 -0.405983 -0.778109 -0.800464 5 1 0 -0.381020 1.269834 -1.785779 6 1 0 -0.380459 -1.268502 -1.786792 7 6 0 0.624513 0.669981 1.471543 8 1 0 0.394166 1.299827 2.317688 9 6 0 0.625114 -0.671351 1.471059 10 1 0 0.395288 -1.302007 2.316745 11 1 0 0.828743 -2.403112 0.160327 12 1 0 0.827215 2.403071 0.162478 13 6 0 2.112854 -0.770471 -0.578475 14 1 0 3.021518 -1.161472 -0.090341 15 1 0 2.139632 -1.152432 -1.616116 16 6 0 2.112309 0.771875 -0.577737 17 1 0 3.020516 1.163033 -0.088870 18 1 0 2.139192 1.154852 -1.614991 19 6 0 -2.341357 -0.000438 0.316118 20 1 0 -2.191905 -0.000913 1.404730 21 1 0 -3.385901 -0.000481 -0.024503 22 8 0 -1.697519 1.156061 -0.256403 23 8 0 -1.697113 -1.156256 -0.257418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.626951 0.000000 3 C 2.587539 2.598996 0.000000 4 C 1.556770 2.587013 1.627560 0.000000 5 H 1.101840 2.257998 3.420247 2.272782 0.000000 6 H 2.272818 3.419754 2.258318 1.101807 2.538336 7 C 2.496655 1.506218 2.398833 2.884597 3.461367 8 H 3.260521 2.241829 3.433302 3.831569 4.176152 9 C 2.884970 2.398969 1.506160 2.496874 3.922690 10 H 3.832034 3.433426 2.241845 3.260904 4.903848 11 H 3.545525 3.702827 1.104418 2.255727 4.329132 12 H 2.255249 1.104457 3.702857 3.545129 2.557296 13 C 2.965592 2.532443 1.550608 2.528611 3.440906 14 H 4.002140 3.301041 2.203314 3.521223 4.512541 15 H 3.298042 3.276240 2.176549 2.699178 3.499978 16 C 2.528351 1.550647 2.532336 2.965443 2.814963 17 H 3.520791 2.203223 3.300709 4.001911 3.802809 18 H 2.699148 2.176632 3.276368 3.298137 2.528608 19 C 2.365766 3.434360 3.435072 2.365840 3.142369 20 H 2.942140 3.533343 3.533941 2.942182 3.882454 21 H 3.175907 4.415401 4.416105 3.175962 3.707438 22 O 1.450879 2.560597 3.545498 2.388531 2.021164 23 O 2.388383 3.544777 2.561237 1.450832 3.154980 6 7 8 9 10 6 H 0.000000 7 C 3.922299 0.000000 8 H 4.903377 1.079688 0.000000 9 C 3.461410 1.341333 2.157697 0.000000 10 H 4.176352 2.157695 2.601834 1.079690 0.000000 11 H 2.557495 3.347372 4.307530 2.181394 2.459767 12 H 4.328808 2.181362 2.459595 3.347432 4.307555 13 C 2.815079 2.914213 3.953198 2.534519 3.408058 14 H 3.803005 3.396960 4.331232 2.901886 3.565234 15 H 2.528529 3.892353 4.953285 3.472154 4.304939 16 C 3.440761 2.534456 3.407966 2.914141 3.953122 17 H 4.512419 2.901521 3.564821 3.396512 4.330731 18 H 3.500114 3.472181 4.304892 3.892448 4.953373 19 C 3.142505 3.252822 3.630435 3.253301 3.631228 20 H 3.882516 2.895992 3.035321 2.896460 3.036146 21 H 3.707590 4.332561 4.633094 4.333015 4.633876 22 O 3.155193 2.934945 3.319903 3.423184 4.128321 23 O 2.021179 3.422630 4.127585 2.935218 3.320497 11 12 13 14 15 11 H 0.000000 12 H 4.806184 0.000000 13 C 2.204605 3.503320 0.000000 14 H 2.532344 4.193430 1.103100 0.000000 15 H 2.537396 4.186579 1.106033 1.762327 0.000000 16 C 3.503258 2.204584 1.542346 2.191357 2.186763 17 H 4.193251 2.532083 2.191347 2.324506 2.910295 18 H 4.186661 2.537466 2.186762 2.910054 2.307284 19 C 3.980785 3.979989 4.607954 5.502149 5.013969 20 H 4.055048 4.054308 4.801694 5.546342 5.404972 21 H 4.854897 4.854109 5.579971 6.512086 5.864447 22 O 4.384447 2.846890 4.281845 5.260024 4.679924 23 O 2.847650 4.383760 3.842884 4.721592 4.070220 16 17 18 19 20 16 C 0.000000 17 H 1.103103 0.000000 18 H 1.106024 1.762340 0.000000 19 C 4.607666 5.501579 5.013900 0.000000 20 H 4.801420 5.545714 5.404896 1.098823 0.000000 21 H 5.579688 6.511535 5.864392 1.098679 1.862347 22 O 3.842610 4.721014 4.070149 1.442151 2.083835 23 O 4.281587 5.259614 4.679899 1.442188 2.083836 21 22 23 21 H 0.000000 22 O 2.059611 0.000000 23 O 2.059628 2.312317 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): 2.0202340 1.1368146 1.0364557 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 385.9531311551 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106515764576 A.U. after 11 cycles NFock= 10 Conv=0.78D-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=4.56D-09 Max=4.69D-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 0.015570570 0.002919039 0.015492425 2 6 -0.022749288 -0.004873309 -0.014380029 3 6 -0.022899805 0.004941574 -0.014473847 4 6 0.015659904 -0.002981378 0.015563985 5 1 0.000153202 -0.001618240 0.000128434 6 1 0.000153147 0.001614622 0.000133018 7 6 0.000224129 -0.000316617 -0.001365335 8 1 0.003302323 0.000533650 0.000140020 9 6 0.000213374 0.000333398 -0.001382015 10 1 0.003304826 -0.000531848 0.000136743 11 1 -0.001271152 0.000258248 -0.000716271 12 1 -0.001263012 -0.000254085 -0.000711640 13 6 -0.005546682 0.000101084 0.000651081 14 1 -0.001705858 -0.000222191 0.002028256 15 1 0.001310459 -0.000196283 0.000278331 16 6 -0.005521744 -0.000095917 0.000656743 17 1 -0.001699022 0.000216822 0.002021712 18 1 0.001306147 0.000198185 0.000279220 19 6 0.006169161 -0.000009205 -0.001361045 20 1 0.000279579 0.000000668 -0.000076217 21 1 0.000560317 -0.000001370 -0.000291331 22 8 0.007222034 -0.001548747 -0.001383189 23 8 0.007227392 0.001531900 -0.001369049 ------------------------------------------------------------------- Cartesian Forces: Max 0.022899805 RMS 0.006328104 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 = 0.000006689 at pt 19 Maximum DWI gradient std dev = 0.003329843 at pt 73 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 = 0.25766 NET REACTION COORDINATE UP TO THIS POINT = 3.60942 # 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 -0.396358 0.780161 -0.789837 2 6 0 0.815701 1.296696 0.109507 3 6 0 0.816646 -1.296676 0.108467 4 6 0 -0.396019 -0.779653 -0.790456 5 1 0 -0.379077 1.256460 -1.785464 6 1 0 -0.378516 -1.255165 -1.786437 7 6 0 0.625092 0.669781 1.470307 8 1 0 0.423748 1.304567 2.319499 9 6 0 0.625683 -0.671136 1.469807 10 1 0 0.424888 -1.306735 2.318522 11 1 0 0.817034 -2.401516 0.154112 12 1 0 0.815581 2.401513 0.156305 13 6 0 2.108222 -0.770438 -0.577671 14 1 0 3.006450 -1.162907 -0.071727 15 1 0 2.151019 -1.154609 -1.613291 16 6 0 2.107701 0.771846 -0.576928 17 1 0 3.005518 1.164416 -0.070324 18 1 0 2.150539 1.157045 -1.612157 19 6 0 -2.336515 -0.000447 0.315137 20 1 0 -2.188982 -0.000907 1.404057 21 1 0 -3.380664 -0.000495 -0.027080 22 8 0 -1.693242 1.155298 -0.257118 23 8 0 -1.692833 -1.155504 -0.258123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595216 0.000000 3 C 2.567408 2.593372 0.000000 4 C 1.559814 2.566987 1.595598 0.000000 5 H 1.103827 2.240543 3.396356 2.266293 0.000000 6 H 2.266293 3.395991 2.240714 1.103810 2.511626 7 C 2.482698 1.510341 2.399636 2.873077 3.457252 8 H 3.258151 2.244494 3.436495 3.832468 4.183010 9 C 2.873468 2.399767 1.510303 2.482829 3.914328 10 H 3.832946 3.436616 2.244531 3.258442 4.905001 11 H 3.533614 3.698481 1.105782 2.234758 4.309690 12 H 2.234449 1.105808 3.698499 3.533292 2.551240 13 C 2.953353 2.532956 1.554310 2.513282 3.428373 14 H 3.983754 3.298769 2.201274 3.498607 4.500226 15 H 3.303111 3.280244 2.182930 2.702786 3.499184 16 C 2.513107 1.554324 2.532858 2.953194 2.807040 17 H 3.498300 2.201167 3.298499 3.983522 3.795479 18 H 2.702764 2.182985 3.280330 3.303172 2.537494 19 C 2.365275 3.414869 3.415457 2.365379 3.134310 20 H 2.938833 3.519624 3.520138 2.938885 3.876825 21 H 3.177626 4.394410 4.394982 3.177724 3.698834 22 O 1.451354 2.539528 3.527800 2.389827 2.018194 23 O 2.389638 3.527205 2.540040 1.451333 3.142658 6 7 8 9 10 6 H 0.000000 7 C 3.913953 0.000000 8 H 4.904546 1.079176 0.000000 9 C 3.457258 1.340917 2.160129 0.000000 10 H 4.183157 2.160131 2.611303 1.079176 0.000000 11 H 2.551312 3.346950 4.310294 2.182175 2.457030 12 H 4.309456 2.182151 2.456874 3.347017 4.310328 13 C 2.807124 2.910003 3.941662 2.529813 3.392516 14 H 3.795621 3.377496 4.298459 2.878580 3.521142 15 H 2.537447 3.894281 4.949531 3.473599 4.296722 16 C 3.428259 2.529766 3.392460 2.909931 3.941572 17 H 4.500123 2.878304 3.520857 3.377110 4.298002 18 H 3.499321 3.473614 4.296684 3.894347 4.949578 19 C 3.134436 3.248806 3.652339 3.249262 3.653120 20 H 3.876880 2.893652 3.060826 2.894109 3.061658 21 H 3.698976 4.328685 4.656519 4.329115 4.657288 22 O 3.142874 2.931620 3.338096 3.419875 4.145118 23 O 2.018193 3.419343 4.144394 2.931871 3.338669 11 12 13 14 15 11 H 0.000000 12 H 4.803030 0.000000 13 C 2.205241 3.502987 0.000000 14 H 2.525608 4.190108 1.103098 0.000000 15 H 2.541260 4.190570 1.105408 1.763023 0.000000 16 C 3.502922 2.205226 1.542284 2.192316 2.187957 17 H 4.189952 2.525390 2.192305 2.327324 2.913553 18 H 4.190620 2.541313 2.187954 2.913364 2.311655 19 C 3.966855 3.966150 4.598443 5.481629 5.018853 20 H 4.044925 4.044244 4.794308 5.524554 5.410270 21 H 4.839256 4.838568 5.569904 6.492181 5.869204 22 O 4.372816 2.831637 4.273447 5.243621 4.685426 23 O 2.832298 4.372215 3.833850 4.702984 4.075742 16 17 18 19 20 16 C 0.000000 17 H 1.103102 0.000000 18 H 1.105401 1.763035 0.000000 19 C 4.598181 5.481131 5.018755 0.000000 20 H 4.794052 5.524003 5.410161 1.098869 0.000000 21 H 5.569649 6.491702 5.869120 1.098799 1.862325 22 O 3.833599 4.702480 4.075634 1.441187 2.083763 23 O 4.273215 5.243262 4.685381 1.441219 2.083770 21 22 23 21 H 0.000000 22 O 2.058195 0.000000 23 O 2.058203 2.310803 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): 2.0265281 1.1437082 1.0414750 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 386.4936328598 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000464 0.000000 0.000355 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=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110046399140 A.U. after 12 cycles NFock= 11 Conv=0.48D-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=5.11D-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 0.008219535 0.000730603 0.008382950 2 6 -0.014777353 -0.001805083 -0.008172104 3 6 -0.014887750 0.001856315 -0.008240249 4 6 0.008266175 -0.000769713 0.008426298 5 1 0.000210039 -0.001137741 0.000014333 6 1 0.000209759 0.001134127 0.000017711 7 6 0.001077843 -0.000051647 -0.001387921 8 1 0.002706699 0.000295779 0.000030929 9 6 0.001062099 0.000069766 -0.001408790 10 1 0.002707709 -0.000294608 0.000026942 11 1 -0.001079928 0.000068351 -0.000532981 12 1 -0.001073085 -0.000065154 -0.000529209 13 6 -0.005387223 -0.000051181 0.001237642 14 1 -0.001422954 -0.000042923 0.001661684 15 1 0.000984935 -0.000212704 0.000354526 16 6 -0.005358726 0.000056054 0.001243008 17 1 -0.001415137 0.000038125 0.001655268 18 1 0.000981339 0.000214084 0.000354826 19 6 0.005421223 -0.000010234 -0.001003187 20 1 0.000304362 0.000000515 -0.000061660 21 1 0.000492318 -0.000001496 -0.000224169 22 8 0.006375964 -0.000918414 -0.000931310 23 8 0.006382159 0.000897179 -0.000914538 ------------------------------------------------------------------- Cartesian Forces: Max 0.014887750 RMS 0.003946105 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 = 0.000005907 at pt 28 Maximum DWI gradient std dev = 0.006055146 at pt 73 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 = 0.25719 NET REACTION COORDINATE UP TO THIS POINT = 3.86661 # 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 -0.389413 0.780277 -0.783136 2 6 0 0.800463 1.296030 0.102002 3 6 0 0.801290 -1.295955 0.100889 4 6 0 -0.389042 -0.779804 -0.783719 5 1 0 -0.376075 1.242942 -1.787099 6 1 0 -0.375528 -1.241691 -1.788036 7 6 0 0.627351 0.669730 1.468495 8 1 0 0.461114 1.308602 2.321804 9 6 0 0.627917 -0.671059 1.467967 10 1 0 0.462252 -1.310756 2.320766 11 1 0 0.801664 -2.401740 0.147454 12 1 0 0.800305 2.401780 0.149698 13 6 0 2.101190 -0.770613 -0.575381 14 1 0 2.987930 -1.162430 -0.048318 15 1 0 2.163638 -1.158132 -1.607882 16 6 0 2.100708 0.772027 -0.574633 17 1 0 2.987110 1.163868 -0.047012 18 1 0 2.163112 1.160583 -1.606742 19 6 0 -2.329863 -0.000461 0.314127 20 1 0 -2.183741 -0.000902 1.403270 21 1 0 -3.373567 -0.000518 -0.029764 22 8 0 -1.687508 1.154790 -0.257808 23 8 0 -1.687092 -1.155020 -0.258794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.570120 0.000000 3 C 2.551473 2.591985 0.000000 4 C 1.560081 2.551178 1.570297 0.000000 5 H 1.105522 2.226155 3.375898 2.257973 0.000000 6 H 2.257958 3.375682 2.226182 1.105520 2.484634 7 C 2.473030 1.513117 2.400941 2.864729 3.454610 8 H 3.262389 2.245626 3.439752 3.837770 4.193839 9 C 2.865101 2.401055 1.513094 2.473080 3.907282 10 H 3.838224 3.439859 2.245667 3.262582 4.909045 11 H 3.522769 3.698049 1.106765 2.217102 4.291069 12 H 2.216953 1.106779 3.698057 3.522540 2.545183 13 C 2.941348 2.534117 1.556620 2.498948 3.414602 14 H 3.964911 3.294181 2.195789 3.477234 4.486168 15 H 3.309940 3.287074 2.189723 2.708975 3.499631 16 C 2.498849 1.556615 2.534041 2.941215 2.797550 17 H 3.477058 2.195700 3.293996 3.964719 3.787502 18 H 2.708938 2.189741 3.287118 3.309978 2.546916 19 C 2.361966 3.394823 3.395275 2.362082 3.127058 20 H 2.934318 3.504397 3.504820 2.934375 3.872113 21 H 3.175277 4.372748 4.373175 3.175394 3.690445 22 O 1.449579 2.517819 3.511257 2.388566 2.016521 23 O 2.388364 3.510805 2.518190 1.449575 3.131247 6 7 8 9 10 6 H 0.000000 7 C 3.906955 0.000000 8 H 4.908640 1.078855 0.000000 9 C 3.454574 1.340788 2.162387 0.000000 10 H 4.193913 2.162394 2.619358 1.078853 0.000000 11 H 2.545117 3.348053 4.313978 2.183850 2.455347 12 H 4.290953 2.183836 2.455227 3.348117 4.314017 13 C 2.797602 2.902450 3.925132 2.521054 3.371282 14 H 3.787579 3.351099 4.255382 2.847846 3.466066 15 H 2.546919 3.894271 4.942246 3.472250 4.283956 16 C 3.414550 2.521035 3.371280 2.902382 3.925030 17 H 4.486113 2.847700 3.465962 3.350807 4.255003 18 H 3.499783 3.472259 4.283945 3.894300 4.942243 19 C 3.127166 3.244509 3.678853 3.244920 3.679589 20 H 3.872161 2.890716 3.090916 2.891144 3.091730 21 H 3.690565 4.324507 4.684917 4.324893 4.685640 22 O 3.131455 2.928136 3.360749 3.416608 4.165264 23 O 2.016505 3.416122 4.164578 2.928343 3.361259 11 12 13 14 15 11 H 0.000000 12 H 4.803521 0.000000 13 C 2.207223 3.504585 0.000000 14 H 2.520710 4.186706 1.103461 0.000000 15 H 2.546122 4.197706 1.104594 1.764006 0.000000 16 C 3.504529 2.207215 1.542640 2.192326 2.190222 17 H 4.186592 2.520563 2.192315 2.326298 2.916522 18 H 4.197725 2.546152 2.190218 2.916402 2.318715 19 C 3.949732 3.949145 4.584603 5.455315 5.022536 20 H 4.031593 4.030987 4.782065 5.495674 5.413494 21 H 4.819733 4.819176 5.555511 6.466764 5.872917 22 O 4.359945 2.812518 4.261720 5.222367 4.690802 23 O 2.813051 4.359454 3.820874 4.679764 4.080216 16 17 18 19 20 16 C 0.000000 17 H 1.103464 0.000000 18 H 1.104590 1.764012 0.000000 19 C 4.584385 5.454932 5.022408 0.000000 20 H 4.781842 5.495244 5.413349 1.098901 0.000000 21 H 5.555303 6.466398 5.872805 1.098899 1.862598 22 O 3.820662 4.679377 4.080065 1.440254 2.083519 23 O 4.261536 5.222093 4.690741 1.440278 2.083533 21 22 23 21 H 0.000000 22 O 2.056584 0.000000 23 O 2.056581 2.309810 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): 2.0313882 1.1515934 1.0471508 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 387.0621266802 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000580 -0.000001 0.000476 Rot= 1.000000 0.000000 0.000037 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112169683979 A.U. after 11 cycles NFock= 10 Conv=0.76D-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=2.87D-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=1.76D-06 NDo= 72 LinEq1: Iter= 7 NonCon= 25 RMS=3.15D-08 Max=3.38D-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 0.002232177 -0.000419536 0.001718784 2 6 -0.007423549 0.000602522 -0.002923089 3 6 -0.007479712 -0.000575989 -0.002956508 4 6 0.002232772 0.000408795 0.001726078 5 1 0.000135449 -0.000566903 -0.000119477 6 1 0.000134040 0.000565211 -0.000118666 7 6 0.001935835 0.000141831 -0.000926167 8 1 0.001869212 0.000004101 -0.000068522 9 6 0.001916732 -0.000124374 -0.000945527 10 1 0.001868014 -0.000003184 -0.000072020 11 1 -0.000768371 -0.000075775 -0.000278221 12 1 -0.000763898 0.000077443 -0.000276056 13 6 -0.004409933 -0.000226203 0.001885212 14 1 -0.000957850 0.000120173 0.001077257 15 1 0.000551141 -0.000161655 0.000394483 16 6 -0.004384332 0.000229286 0.001888403 17 1 -0.000950996 -0.000123304 0.001072888 18 1 0.000549322 0.000162364 0.000394021 19 6 0.004071305 -0.000009595 -0.000470012 20 1 0.000313540 0.000000163 -0.000034956 21 1 0.000358345 -0.000001258 -0.000097327 22 8 0.004483167 -0.000140869 -0.000444195 23 8 0.004487590 0.000116758 -0.000426383 ------------------------------------------------------------------- Cartesian Forces: Max 0.007479712 RMS 0.001986316 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 = 0.000003540 at pt 33 Maximum DWI gradient std dev = 0.012525602 at pt 49 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 = 0.25522 NET REACTION COORDINATE UP TO THIS POINT = 4.12183 # 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 -0.387331 0.779477 -0.783985 2 6 0 0.787112 1.298539 0.097901 3 6 0 0.787839 -1.298419 0.096729 4 6 0 -0.386980 -0.779009 -0.784576 5 1 0 -0.373968 1.233961 -1.792604 6 1 0 -0.373478 -1.232712 -1.793550 7 6 0 0.633250 0.669851 1.466622 8 1 0 0.503848 1.309796 2.325342 9 6 0 0.633764 -0.671137 1.466053 10 1 0 0.504914 -1.311927 2.324224 11 1 0 0.783217 -2.404584 0.142482 12 1 0 0.781957 2.404661 0.144767 13 6 0 2.091734 -0.771214 -0.569825 14 1 0 2.969027 -1.158996 -0.023141 15 1 0 2.174179 -1.162088 -1.598746 16 6 0 2.091308 0.772633 -0.569072 17 1 0 2.968343 1.160357 -0.021933 18 1 0 2.173632 1.164550 -1.597606 19 6 0 -2.321397 -0.000483 0.313779 20 1 0 -2.173979 -0.000902 1.402788 21 1 0 -3.365231 -0.000548 -0.029872 22 8 0 -1.681229 1.155115 -0.258406 23 8 0 -1.680806 -1.155392 -0.259359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557712 0.000000 3 C 2.544471 2.596958 0.000000 4 C 1.558487 2.544301 1.557782 0.000000 5 H 1.106366 2.219523 3.366351 2.251297 0.000000 6 H 2.251292 3.366272 2.219488 1.106370 2.466673 7 C 2.473628 1.514041 2.403037 2.864954 3.457638 8 H 3.277706 2.245409 3.442405 3.850750 4.211151 9 C 2.865238 2.403119 1.514024 2.473638 3.906887 10 H 3.851108 3.442482 2.245431 3.277821 4.919578 11 H 3.516642 3.703394 1.107121 2.207101 4.280496 12 H 2.207043 1.107126 3.703396 3.516511 2.541674 13 C 2.931940 2.536094 1.556400 2.488012 3.405231 14 H 3.949900 3.288599 2.188925 3.462219 4.475808 15 H 3.315848 3.295035 2.194348 2.714620 3.503096 16 C 2.487948 1.556392 2.536056 2.931885 2.790598 17 H 3.462130 2.188886 3.288504 3.949805 3.783085 18 H 2.714552 2.194341 3.295059 3.315898 2.555994 19 C 2.356700 3.375928 3.376255 2.356789 3.123008 20 H 2.929689 3.487025 3.487363 2.929740 3.869814 21 H 3.169386 4.352689 4.352985 3.169472 3.684954 22 O 1.446204 2.498046 3.498891 2.385952 2.017154 23 O 2.385797 3.498576 2.498292 1.446203 3.125328 6 7 8 9 10 6 H 0.000000 7 C 3.906656 0.000000 8 H 4.919280 1.078738 0.000000 9 C 3.457587 1.340988 2.163182 0.000000 10 H 4.211164 2.163190 2.621723 1.078735 0.000000 11 H 2.541544 3.350819 4.317354 2.186095 2.455880 12 H 4.280489 2.186088 2.455805 3.350864 4.317384 13 C 2.790654 2.889802 3.903073 2.506091 3.344531 14 H 3.783137 3.319627 4.205641 2.812323 3.406664 15 H 2.556070 3.889337 4.929370 3.465098 4.265981 16 C 3.405278 2.506102 3.344579 2.889748 3.902972 17 H 4.475843 2.812303 3.406724 3.319448 4.205368 18 H 3.503288 3.465111 4.266005 3.889338 4.929331 19 C 3.123077 3.241656 3.707456 3.241989 3.708074 20 H 3.869849 2.886957 3.120865 2.887324 3.121586 21 H 3.685019 4.321664 4.715274 4.321972 4.715877 22 O 3.125475 2.927117 3.387365 3.415867 4.187539 23 O 2.017133 3.415462 4.186950 2.927249 3.387739 11 12 13 14 15 11 H 0.000000 12 H 4.809246 0.000000 13 C 2.210769 3.508894 0.000000 14 H 2.521248 4.184629 1.104030 0.000000 15 H 2.551558 4.207116 1.103748 1.764746 0.000000 16 C 3.508863 2.210765 1.543847 2.190804 2.193227 17 H 4.184569 2.521183 2.190798 2.319353 2.917326 18 H 4.207123 2.551568 2.193222 2.917269 2.326639 19 C 3.930353 3.929897 4.566236 5.426257 5.021682 20 H 4.013859 4.013341 4.762446 5.461224 5.409625 21 H 4.797782 4.797363 5.537503 6.439322 5.873295 22 O 4.348064 2.791272 4.247702 5.199552 4.693624 23 O 2.791661 4.347700 3.804740 4.655832 4.081044 16 17 18 19 20 16 C 0.000000 17 H 1.104030 0.000000 18 H 1.103747 1.764746 0.000000 19 C 4.566081 5.426012 5.021552 0.000000 20 H 4.762275 5.460937 5.409470 1.098942 0.000000 21 H 5.537360 6.439093 5.873180 1.098947 1.863222 22 O 3.804581 4.655584 4.080870 1.439658 2.082965 23 O 4.247593 5.199390 4.693584 1.439673 2.082978 21 22 23 21 H 0.000000 22 O 2.055151 0.000000 23 O 2.055143 2.310506 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): 2.0322341 1.1593684 1.0526120 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 387.5227480227 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000621 0.000000 0.000614 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113279770479 A.U. after 10 cycles NFock= 9 Conv=0.84D-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=2.18D-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=5.93D-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 -0.000037989 -0.000200309 -0.001406531 2 6 -0.003188612 0.000962887 -0.000583934 3 6 -0.003211115 -0.000953012 -0.000596690 4 6 -0.000049893 0.000204022 -0.001415608 5 1 0.000017717 -0.000113208 -0.000150749 6 1 0.000015906 0.000114017 -0.000151622 7 6 0.002090397 0.000175237 -0.000241540 8 1 0.000988366 -0.000159707 -0.000140598 9 6 0.002072082 -0.000161946 -0.000253101 10 1 0.000985400 0.000160319 -0.000141974 11 1 -0.000422496 -0.000071230 -0.000071362 12 1 -0.000420361 0.000071886 -0.000070690 13 6 -0.002530639 -0.000249061 0.001957704 14 1 -0.000453198 0.000116563 0.000481528 15 1 0.000176645 -0.000044154 0.000315831 16 6 -0.002515593 0.000249275 0.001958698 17 1 -0.000449646 -0.000117907 0.000480240 18 1 0.000176743 0.000044339 0.000315198 19 6 0.002373360 -0.000006745 0.000124019 20 1 0.000284915 -0.000000106 -0.000000472 21 1 0.000180390 -0.000000681 0.000068695 22 8 0.001957552 0.000278716 -0.000245737 23 8 0.001960070 -0.000299194 -0.000231306 ------------------------------------------------------------------- Cartesian Forces: Max 0.003211115 RMS 0.001034327 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 = 0.000000570 at pt 24 Maximum DWI gradient std dev = 0.022127951 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25317 NET REACTION COORDINATE UP TO THIS POINT = 4.37500 # 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 -0.388435 0.779216 -0.791233 2 6 0 0.775809 1.301571 0.095951 3 6 0 0.776451 -1.301416 0.094735 4 6 0 -0.388125 -0.778724 -0.791866 5 1 0 -0.374386 1.232467 -1.800416 6 1 0 -0.373978 -1.231149 -1.801421 7 6 0 0.642545 0.669987 1.465685 8 1 0 0.543947 1.308850 2.329103 9 6 0 0.642971 -0.671221 1.465077 10 1 0 0.544829 -1.310938 2.327910 11 1 0 0.765195 -2.407572 0.140173 12 1 0 0.764028 2.407679 0.142480 13 6 0 2.083184 -0.772008 -0.561144 14 1 0 2.954484 -1.156044 -0.001769 15 1 0 2.180389 -1.163763 -1.587823 16 6 0 2.082814 0.773424 -0.560386 17 1 0 2.953906 1.157332 -0.000602 18 1 0 2.179872 1.166228 -1.586679 19 6 0 -2.312368 -0.000511 0.315923 20 1 0 -2.156833 -0.000911 1.403908 21 1 0 -3.358444 -0.000582 -0.020805 22 8 0 -1.677406 1.155842 -0.260047 23 8 0 -1.676971 -1.156181 -0.260956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554161 0.000000 3 C 2.543802 2.602987 0.000000 4 C 1.557940 2.543736 1.554190 0.000000 5 H 1.106383 2.218994 3.366984 2.249945 0.000000 6 H 2.249945 3.367002 2.218971 1.106386 2.463616 7 C 2.483653 1.514208 2.404966 2.873600 3.466691 8 H 3.299447 2.245168 3.443828 3.868743 4.231088 9 C 2.873760 2.405007 1.514199 2.483648 3.914395 10 H 3.868951 3.443863 2.245175 3.299493 4.935275 11 H 3.514825 3.709422 1.107146 2.202723 4.279534 12 H 2.202699 1.107148 3.709423 3.514772 2.540070 13 C 2.927139 2.537861 1.554992 2.482065 3.404904 14 H 3.942536 3.285734 2.185011 3.455381 4.474538 15 H 3.317918 3.299366 2.195676 2.716444 3.509129 16 C 2.482014 1.554986 2.537859 2.927163 2.790381 17 H 3.455331 2.185002 3.285702 3.942535 3.784508 18 H 2.716379 2.195668 3.299396 3.318009 2.564041 19 C 2.352719 3.358666 3.358881 2.352769 3.123283 20 H 2.924803 3.465198 3.465458 2.924849 3.868596 21 H 3.165849 4.336044 4.336228 3.165886 3.686737 22 O 1.444110 2.483191 3.490759 2.384874 2.019028 23 O 2.384802 3.490567 2.483322 1.444113 3.126068 6 7 8 9 10 6 H 0.000000 7 C 3.914284 0.000000 8 H 4.935120 1.078591 0.000000 9 C 3.466657 1.341208 2.162644 0.000000 10 H 4.231069 2.162648 2.619789 1.078588 0.000000 11 H 2.539975 3.353117 4.318815 2.187515 2.457104 12 H 4.279588 2.187510 2.457067 3.353139 4.318826 13 C 2.790474 2.874513 3.879788 2.487959 3.317170 14 H 3.784580 3.291332 4.161653 2.780248 3.355269 15 H 2.564168 3.879628 4.912644 3.453469 4.246137 16 C 3.405041 2.487979 3.317219 2.874482 3.879719 17 H 4.474662 2.780268 3.355352 3.291236 4.161487 18 H 3.509371 3.453485 4.246168 3.879626 4.912609 19 C 3.123294 3.240838 3.731737 3.241055 3.732142 20 H 3.868616 2.879312 3.140967 2.879576 3.141485 21 H 3.686722 4.320559 4.739761 4.320755 4.740151 22 O 3.126097 2.931958 3.414897 3.420286 4.209614 23 O 2.019020 3.419990 4.209188 2.931980 3.415050 11 12 13 14 15 11 H 0.000000 12 H 4.815251 0.000000 13 C 2.214499 3.513641 0.000000 14 H 2.525758 4.185573 1.104331 0.000000 15 H 2.556522 4.213695 1.103173 1.764894 0.000000 16 C 3.513636 2.214499 1.545433 2.189682 2.194958 17 H 4.185547 2.525749 2.189684 2.313376 2.916347 18 H 4.213713 2.556522 2.194956 2.916318 2.329992 19 C 3.911039 3.910712 4.548113 5.401473 5.016200 20 H 3.990901 3.990480 4.736430 5.425479 5.395755 21 H 4.777438 4.777149 5.522534 6.417827 5.872580 22 O 4.338709 2.773035 4.236662 5.183235 4.693202 23 O 2.773275 4.338471 3.791631 4.638701 4.079198 16 17 18 19 20 16 C 0.000000 17 H 1.104330 0.000000 18 H 1.103174 1.764893 0.000000 19 C 4.548023 5.401336 5.016114 0.000000 20 H 4.736312 5.425295 5.395631 1.099047 0.000000 21 H 5.522456 6.417704 5.872509 1.098936 1.863780 22 O 3.791530 4.638574 4.079052 1.439468 2.082467 23 O 4.236628 5.183160 4.693226 1.439476 2.082472 21 22 23 21 H 0.000000 22 O 2.054371 0.000000 23 O 2.054369 2.312023 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): 2.0299648 1.1649020 1.0565605 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 387.7792716003 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000579 0.000000 0.000714 Rot= 1.000000 0.000000 -0.000042 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113820913024 A.U. after 10 cycles NFock= 9 Conv=0.87D-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=5.55D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.14D-06 Max=9.82D-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 -0.000222572 -0.000016377 -0.000963264 2 6 -0.001178238 0.000247610 -0.000119190 3 6 -0.001187135 -0.000243503 -0.000123547 4 6 -0.000226965 0.000020390 -0.000968988 5 1 -0.000010980 0.000006186 -0.000072348 6 1 -0.000011738 -0.000005325 -0.000072963 7 6 0.001130059 0.000110349 0.000070920 8 1 0.000396518 -0.000115961 -0.000148607 9 6 0.001117799 -0.000103067 0.000066097 10 1 0.000393925 0.000115652 -0.000148042 11 1 -0.000163584 -0.000002322 -0.000011326 12 1 -0.000162649 0.000002632 -0.000011238 13 6 -0.000760577 -0.000108973 0.001070517 14 1 -0.000149853 0.000027183 0.000168627 15 1 0.000053003 0.000008417 0.000153504 16 6 -0.000754463 0.000107610 0.001071479 17 1 -0.000148769 -0.000027903 0.000168638 18 1 0.000053553 -0.000008458 0.000153438 19 6 0.001096921 -0.000003755 0.000536111 20 1 0.000228385 -0.000000095 0.000010009 21 1 0.000065671 -0.000000403 0.000173772 22 8 0.000219028 0.000040014 -0.000505149 23 8 0.000222661 -0.000049901 -0.000498449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187135 RMS 0.000446018 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 = 0.000000141 at pt 22 Maximum DWI gradient std dev = 0.032188708 at pt 49 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 = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 4.63004 # 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 -0.390515 0.779250 -0.797707 2 6 0 0.767998 1.302485 0.094911 3 6 0 0.768570 -1.302296 0.093672 4 6 0 -0.390225 -0.778717 -0.798382 5 1 0 -0.374473 1.233423 -1.806325 6 1 0 -0.374104 -1.232009 -1.807394 7 6 0 0.650726 0.670063 1.465860 8 1 0 0.573792 1.308515 2.331517 9 6 0 0.651047 -0.671241 1.465227 10 1 0 0.574427 -1.310548 2.330276 11 1 0 0.752696 -2.408403 0.138859 12 1 0 0.751624 2.408541 0.141162 13 6 0 2.079260 -0.772503 -0.552664 14 1 0 2.945776 -1.155297 0.015196 15 1 0 2.186518 -1.164112 -1.578037 16 6 0 2.078937 0.773895 -0.551897 17 1 0 2.945270 1.156491 0.016377 18 1 0 2.186073 1.166567 -1.576877 19 6 0 -2.300884 -0.000548 0.326121 20 1 0 -2.118163 -0.000931 1.410218 21 1 0 -3.354864 -0.000641 0.014874 22 8 0 -1.679704 1.154749 -0.267413 23 8 0 -1.679235 -1.155141 -0.268297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553284 0.000000 3 C 2.543791 2.604781 0.000000 4 C 1.557967 2.543787 1.553288 0.000000 5 H 1.106273 2.219168 3.368443 2.250534 0.000000 6 H 2.250534 3.368504 2.219166 1.106272 2.465433 7 C 2.493961 1.514336 2.405616 2.882592 3.474997 8 H 3.316934 2.245030 3.444158 3.883572 4.245771 9 C 2.882646 2.405626 1.514333 2.493938 3.922051 10 H 3.883638 3.444164 2.245029 3.316911 4.948097 11 H 3.513577 3.711180 1.107143 2.200129 4.279854 12 H 2.200124 1.107144 3.711180 3.513570 2.538051 13 C 2.927076 2.538569 1.554458 2.481687 3.408256 14 H 3.941335 3.284778 2.183573 3.454363 4.477497 15 H 3.320643 3.300765 2.196425 2.719557 3.515532 16 C 2.481662 1.554455 2.538581 2.927135 2.793560 17 H 3.454345 2.183574 3.284757 3.941368 3.787988 18 H 2.719545 2.196425 3.300808 3.320767 2.571675 19 C 2.349592 3.342063 3.342174 2.349611 3.127469 20 H 2.910048 3.429118 3.429296 2.910092 3.861376 21 H 3.171101 4.324642 4.324722 3.171100 3.704377 22 O 1.443682 2.478779 3.487334 2.383899 2.019422 23 O 2.383892 3.487232 2.478795 1.443687 3.126207 6 7 8 9 10 6 H 0.000000 7 C 3.922034 0.000000 8 H 4.948066 1.078379 0.000000 9 C 3.474974 1.341304 2.162374 0.000000 10 H 4.245726 2.162373 2.619063 1.078376 0.000000 11 H 2.538008 3.353846 4.319171 2.187994 2.457513 12 H 4.279923 2.187992 2.457505 3.353851 4.319171 13 C 2.793651 2.862891 3.862068 2.474253 3.296264 14 H 3.788050 3.271640 4.130620 2.757296 3.317679 15 H 2.571770 3.871455 4.898916 3.444132 4.230271 16 C 3.408422 2.474250 3.296264 2.862879 3.862043 17 H 4.477646 2.757271 3.317663 3.271578 4.130533 18 H 3.515795 3.444133 4.230264 3.871464 4.898913 19 C 3.127437 3.234304 3.741526 3.234391 3.741677 20 H 3.861388 2.849574 3.132102 2.849713 3.132354 21 H 3.704302 4.312766 4.745003 4.312835 4.745131 22 O 3.126139 2.944496 3.443301 3.430551 4.231640 23 O 2.019429 3.430362 4.231402 2.944398 3.443214 11 12 13 14 15 11 H 0.000000 12 H 4.816945 0.000000 13 C 2.216787 3.516113 0.000000 14 H 2.528867 4.187017 1.104467 0.000000 15 H 2.559656 4.216445 1.102838 1.764920 0.000000 16 C 3.516118 2.216790 1.546399 2.189700 2.195543 17 H 4.186986 2.528889 2.189703 2.311789 2.916000 18 H 4.216484 2.559648 2.195544 2.915973 2.330679 19 C 3.893223 3.893035 4.533633 5.381223 5.011633 20 H 3.956528 3.956227 4.697508 5.377930 5.367768 21 H 4.762850 4.762704 5.517931 6.405567 5.882001 22 O 4.333322 2.765915 4.233849 5.177958 4.694946 23 O 2.765996 4.333193 3.788609 4.633691 4.081610 16 17 18 19 20 16 C 0.000000 17 H 1.104467 0.000000 18 H 1.102838 1.764919 0.000000 19 C 4.533598 5.381152 5.011620 0.000000 20 H 4.697435 5.377803 5.367702 1.099387 0.000000 21 H 5.517910 6.405516 5.882008 1.098976 1.864514 22 O 3.788583 4.633672 4.081551 1.439742 2.083815 23 O 4.233848 5.177907 4.695030 1.439745 2.083811 21 22 23 21 H 0.000000 22 O 2.054451 0.000000 23 O 2.054456 2.309890 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): 2.0281855 1.1668903 1.0586538 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 387.8796522242 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000820 0.000000 0.001004 Rot= 1.000000 0.000000 -0.000157 0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114008305504 A.U. after 11 cycles NFock= 10 Conv=0.52D-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=2.25D-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=5.36D-05 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.13D-06 Max=9.96D-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 -0.000049254 0.000007472 -0.000128197 2 6 -0.000132157 -0.000001588 0.000036326 3 6 -0.000133431 0.000002475 0.000036173 4 6 -0.000049170 -0.000006075 -0.000129252 5 1 0.000007259 0.000000575 -0.000007671 6 1 0.000007301 -0.000000398 -0.000007822 7 6 0.000105097 0.000052901 0.000077020 8 1 0.000051908 -0.000053008 -0.000091774 9 6 0.000103061 -0.000050544 0.000076188 10 1 0.000051313 0.000052316 -0.000090588 11 1 -0.000016155 0.000010202 0.000003720 12 1 -0.000015918 -0.000010096 0.000003641 13 6 -0.000029975 -0.000021354 0.000180112 14 1 -0.000026920 0.000004975 0.000016082 15 1 0.000009875 0.000005540 0.000041786 16 6 -0.000028922 0.000020243 0.000180230 17 1 -0.000026805 -0.000005181 0.000016120 18 1 0.000010039 -0.000005716 0.000041897 19 6 0.000459143 -0.000000889 0.000508698 20 1 0.000121725 0.000000039 -0.000159883 21 1 0.000188822 -0.000000139 0.000187875 22 8 -0.000303955 -0.000197943 -0.000394990 23 8 -0.000302881 0.000196196 -0.000395692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508698 RMS 0.000141002 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 = 0.000000236 at pt 15 Maximum DWI gradient std dev = 0.087997632 at pt 39 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 = 0.24027 NET REACTION COORDINATE UP TO THIS POINT = 4.87031 # 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 -0.390820 0.779597 -0.801222 2 6 0 0.765221 1.302478 0.094810 3 6 0 0.765764 -1.302273 0.093591 4 6 0 -0.390521 -0.779036 -0.801918 5 1 0 -0.372472 1.234290 -1.809400 6 1 0 -0.372050 -1.232820 -1.810503 7 6 0 0.649194 0.670113 1.465901 8 1 0 0.575635 1.308582 2.331599 9 6 0 0.649483 -0.671242 1.465275 10 1 0 0.576197 -1.310553 2.330375 11 1 0 0.749254 -2.408362 0.138823 12 1 0 0.748244 2.408516 0.141079 13 6 0 2.078560 -0.772597 -0.548686 14 1 0 2.943160 -1.155314 0.022110 15 1 0 2.189279 -1.164195 -1.573601 16 6 0 2.078251 0.773954 -0.547938 17 1 0 2.942679 1.156465 0.023258 18 1 0 2.188848 1.166590 -1.572469 19 6 0 -2.285115 -0.000581 0.342938 20 1 0 -2.064010 -0.000985 1.420194 21 1 0 -3.349304 -0.000682 0.068908 22 8 0 -1.683537 1.152133 -0.276520 23 8 0 -1.683067 -1.152539 -0.277476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553289 0.000000 3 C 2.544122 2.604751 0.000000 4 C 1.558634 2.544123 1.553289 0.000000 5 H 1.106122 2.219237 3.369140 2.251406 0.000000 6 H 2.251405 3.369175 2.219238 1.106121 2.467110 7 C 2.496690 1.514344 2.405645 2.885142 3.477024 8 H 3.320908 2.244818 3.444037 3.887227 4.248800 9 C 2.885164 2.405648 1.514344 2.496676 3.924148 10 H 3.887255 3.444040 2.244818 3.320891 4.951155 11 H 3.513764 3.711135 1.107136 2.199723 4.280508 12 H 2.199722 1.107136 3.711135 3.513762 2.537554 13 C 2.927612 2.538676 1.554513 2.482041 3.409479 14 H 3.941723 3.284729 2.183521 3.454568 4.478622 15 H 3.321416 3.300911 2.196587 2.720149 3.517229 16 C 2.482034 1.554512 2.538681 2.927647 2.794502 17 H 3.454564 2.183521 3.284707 3.941738 3.788788 18 H 2.720160 2.196588 3.300941 3.321499 2.573146 19 C 2.346515 3.326271 3.326325 2.346524 3.132997 20 H 2.888523 3.385293 3.385387 2.888549 3.849349 21 H 3.180974 4.316042 4.316078 3.180970 3.730245 22 O 1.444027 2.481312 3.487143 2.382718 2.018753 23 O 2.382722 3.487093 2.481307 1.444029 3.124325 6 7 8 9 10 6 H 0.000000 7 C 3.924145 0.000000 8 H 4.951146 1.078187 0.000000 9 C 3.477013 1.341355 2.162331 0.000000 10 H 4.248775 2.162332 2.619135 1.078187 0.000000 11 H 2.537536 3.353827 4.319037 2.187924 2.457241 12 H 4.280545 2.187924 2.457240 3.353828 4.319038 13 C 2.794544 2.860604 3.858255 2.471553 3.291729 14 H 3.788812 3.267874 4.124282 2.752818 3.309789 15 H 2.573177 3.869770 4.895821 3.442200 4.226640 16 C 3.409573 2.471545 3.291719 2.860594 3.858240 17 H 4.478704 2.752786 3.309755 3.267824 4.124221 18 H 3.517389 3.442197 4.226626 3.869775 4.895822 19 C 3.132976 3.212638 3.721904 3.212676 3.721967 20 H 3.849357 2.795342 3.084372 2.795411 3.084492 21 H 3.730200 4.288303 4.715834 4.288332 4.715883 22 O 3.124276 2.951273 3.454073 3.435335 4.238764 23 O 2.018758 3.435238 4.238646 2.951206 3.454002 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217082 3.516390 0.000000 14 H 2.529224 4.187207 1.104452 0.000000 15 H 2.560082 4.216750 1.102751 1.764854 0.000000 16 C 3.516391 2.217083 1.546551 2.189771 2.195617 17 H 4.187178 2.529241 2.189772 2.311779 2.915996 18 H 4.216779 2.560073 2.195618 2.915974 2.330785 19 C 3.878978 3.878887 4.520250 5.363879 5.004730 20 H 3.918141 3.917985 4.651103 5.325305 5.329760 21 H 4.753945 4.753877 5.517153 6.397693 5.893005 22 O 4.332217 2.768835 4.234623 5.178785 4.695370 23 O 2.768859 4.332156 3.790481 4.635918 4.083521 16 17 18 19 20 16 C 0.000000 17 H 1.104452 0.000000 18 H 1.102750 1.764853 0.000000 19 C 4.520235 5.363840 5.004740 0.000000 20 H 4.651065 5.325229 5.329735 1.099713 0.000000 21 H 5.517147 6.397666 5.893028 1.098904 1.864928 22 O 3.790480 4.635921 4.083511 1.440269 2.086452 23 O 4.234624 5.178751 4.695433 1.440272 2.086451 21 22 23 21 H 0.000000 22 O 2.055014 0.000000 23 O 2.055019 2.304672 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): 2.0267735 1.1684958 1.0611322 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 387.9872958932 Hartrees. Integral buffers will 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:\Computational Labs\Transition States - 3rd Year\Exercise2\endoTS_pm6_IRC.chk" B after Tr= 0.000697 -0.000001 0.000952 Rot= 1.000000 0.000000 -0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056266223 A.U. after 11 cycles NFock= 10 Conv=0.32D-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=2.44D-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 -0.000032560 0.000007709 -0.000036045 2 6 -0.000014267 0.000001451 -0.000009904 3 6 -0.000014519 -0.000001319 -0.000009712 4 6 -0.000032565 -0.000007653 -0.000036266 5 1 0.000004062 -0.000003637 -0.000000903 6 1 0.000004136 0.000003692 -0.000000880 7 6 -0.000016284 0.000008270 -0.000003317 8 1 -0.000001801 -0.000000758 -0.000002532 9 6 -0.000016442 -0.000007813 -0.000003243 10 1 -0.000001840 0.000000767 -0.000002463 11 1 -0.000000652 0.000000629 -0.000000555 12 1 -0.000000604 -0.000000601 -0.000000589 13 6 0.000000765 -0.000001773 0.000022310 14 1 -0.000003627 0.000000740 0.000001681 15 1 0.000000974 0.000000813 0.000005121 16 6 0.000000802 0.000001480 0.000021971 17 1 -0.000003586 -0.000000732 0.000001635 18 1 0.000000957 -0.000000881 0.000005069 19 6 0.000051337 -0.000000671 0.000036980 20 1 -0.000055915 0.000000035 -0.000373205 21 1 0.000384888 -0.000000075 0.000095521 22 8 -0.000126406 -0.000215869 0.000145012 23 8 -0.000126854 0.000216199 0.000144316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384888 RMS 0.000083254 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 = 0.000000809 at pt 21 Maximum DWI gradient std dev = 0.426407472 at pt 139 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 = 0.25112 NET REACTION COORDINATE UP TO THIS POINT = 5.12143 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000339 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 -0.10790 -5.12143 2 -0.10785 -4.87031 3 -0.10767 -4.63004 4 -0.10712 -4.37500 5 -0.10601 -4.12183 6 -0.10389 -3.86661 7 -0.10036 -3.60942 8 -0.09539 -3.35176 9 -0.08915 -3.09398 10 -0.08184 -2.83616 11 -0.07369 -2.57832 12 -0.06492 -2.32048 13 -0.05571 -2.06265 14 -0.04627 -1.80481 15 -0.03682 -1.54698 16 -0.02759 -1.28916 17 -0.01890 -1.03134 18 -0.01118 -0.77352 19 -0.00505 -0.51569 20 -0.00122 -0.25787 21 0.00000 0.00000 22 -0.00096 0.25777 23 -0.00328 0.51552 24 -0.00630 0.77328 25 -0.00961 1.03106 26 -0.01298 1.28885 27 -0.01626 1.54665 28 -0.01940 1.80447 29 -0.02234 2.06229 30 -0.02507 2.32013 31 -0.02759 2.57797 32 -0.02990 2.83582 33 -0.03201 3.09367 34 -0.03392 3.35152 35 -0.03565 3.60938 36 -0.03720 3.86723 37 -0.03860 4.12507 38 -0.03985 4.38291 39 -0.04098 4.64075 40 -0.04198 4.89858 41 -0.04288 5.15641 42 -0.04368 5.41424 43 -0.04440 5.67206 44 -0.04504 5.92989 45 -0.04562 6.18772 46 -0.04614 6.44556 47 -0.04661 6.70341 48 -0.04703 6.96126 49 -0.04741 7.21913 50 -0.04775 7.47699 51 -0.04806 7.73486 52 -0.04833 7.99273 53 -0.04858 8.25061 54 -0.04880 8.50848 55 -0.04899 8.76636 56 -0.04916 9.02423 57 -0.04931 9.28211 58 -0.04945 9.53999 59 -0.04956 9.79787 60 -0.04966 10.05575 61 -0.04975 10.31363 62 -0.04983 10.57151 63 -0.04989 10.82939 64 -0.04994 11.08727 65 -0.04999 11.34515 66 -0.05003 11.60303 -------------------------------------------------------------------------- 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 -0.390820 0.779597 -0.801222 2 6 0 0.765221 1.302478 0.094810 3 6 0 0.765764 -1.302273 0.093591 4 6 0 -0.390521 -0.779036 -0.801918 5 1 0 -0.372472 1.234290 -1.809400 6 1 0 -0.372050 -1.232820 -1.810503 7 6 0 0.649194 0.670113 1.465901 8 1 0 0.575635 1.308582 2.331599 9 6 0 0.649483 -0.671242 1.465275 10 1 0 0.576197 -1.310553 2.330375 11 1 0 0.749254 -2.408362 0.138823 12 1 0 0.748244 2.408516 0.141079 13 6 0 2.078560 -0.772597 -0.548686 14 1 0 2.943160 -1.155314 0.022110 15 1 0 2.189279 -1.164195 -1.573601 16 6 0 2.078251 0.773954 -0.547938 17 1 0 2.942679 1.156465 0.023258 18 1 0 2.188848 1.166590 -1.572469 19 6 0 -2.285115 -0.000581 0.342938 20 1 0 -2.064010 -0.000985 1.420194 21 1 0 -3.349304 -0.000682 0.068908 22 8 0 -1.683537 1.152133 -0.276520 23 8 0 -1.683067 -1.152539 -0.277476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553289 0.000000 3 C 2.544122 2.604751 0.000000 4 C 1.558634 2.544123 1.553289 0.000000 5 H 1.106122 2.219237 3.369140 2.251406 0.000000 6 H 2.251405 3.369175 2.219238 1.106121 2.467110 7 C 2.496690 1.514344 2.405645 2.885142 3.477024 8 H 3.320908 2.244818 3.444037 3.887227 4.248800 9 C 2.885164 2.405648 1.514344 2.496676 3.924148 10 H 3.887255 3.444040 2.244818 3.320891 4.951155 11 H 3.513764 3.711135 1.107136 2.199723 4.280508 12 H 2.199722 1.107136 3.711135 3.513762 2.537554 13 C 2.927612 2.538676 1.554513 2.482041 3.409479 14 H 3.941723 3.284729 2.183521 3.454568 4.478622 15 H 3.321416 3.300911 2.196587 2.720149 3.517229 16 C 2.482034 1.554512 2.538681 2.927647 2.794502 17 H 3.454564 2.183521 3.284707 3.941738 3.788788 18 H 2.720160 2.196588 3.300941 3.321499 2.573146 19 C 2.346515 3.326271 3.326325 2.346524 3.132997 20 H 2.888523 3.385293 3.385387 2.888549 3.849349 21 H 3.180974 4.316042 4.316078 3.180970 3.730245 22 O 1.444027 2.481312 3.487143 2.382718 2.018753 23 O 2.382722 3.487093 2.481307 1.444029 3.124325 6 7 8 9 10 6 H 0.000000 7 C 3.924145 0.000000 8 H 4.951146 1.078187 0.000000 9 C 3.477013 1.341355 2.162331 0.000000 10 H 4.248775 2.162332 2.619135 1.078187 0.000000 11 H 2.537536 3.353827 4.319037 2.187924 2.457241 12 H 4.280545 2.187924 2.457240 3.353828 4.319038 13 C 2.794544 2.860604 3.858255 2.471553 3.291729 14 H 3.788812 3.267874 4.124282 2.752818 3.309789 15 H 2.573177 3.869770 4.895821 3.442200 4.226640 16 C 3.409573 2.471545 3.291719 2.860594 3.858240 17 H 4.478704 2.752786 3.309755 3.267824 4.124221 18 H 3.517389 3.442197 4.226626 3.869775 4.895822 19 C 3.132976 3.212638 3.721904 3.212676 3.721967 20 H 3.849357 2.795342 3.084372 2.795411 3.084492 21 H 3.730200 4.288303 4.715834 4.288332 4.715883 22 O 3.124276 2.951273 3.454073 3.435335 4.238764 23 O 2.018758 3.435238 4.238646 2.951206 3.454002 11 12 13 14 15 11 H 0.000000 12 H 4.816879 0.000000 13 C 2.217082 3.516390 0.000000 14 H 2.529224 4.187207 1.104452 0.000000 15 H 2.560082 4.216750 1.102751 1.764854 0.000000 16 C 3.516391 2.217083 1.546551 2.189771 2.195617 17 H 4.187178 2.529241 2.189772 2.311779 2.915996 18 H 4.216779 2.560073 2.195618 2.915974 2.330785 19 C 3.878978 3.878887 4.520250 5.363879 5.004730 20 H 3.918141 3.917985 4.651103 5.325305 5.329760 21 H 4.753945 4.753877 5.517153 6.397693 5.893005 22 O 4.332217 2.768835 4.234623 5.178785 4.695370 23 O 2.768859 4.332156 3.790481 4.635918 4.083521 16 17 18 19 20 16 C 0.000000 17 H 1.104452 0.000000 18 H 1.102750 1.764853 0.000000 19 C 4.520235 5.363840 5.004740 0.000000 20 H 4.651065 5.325229 5.329735 1.099713 0.000000 21 H 5.517147 6.397666 5.893028 1.098904 1.864928 22 O 3.790480 4.635921 4.083511 1.440269 2.086452 23 O 4.234624 5.178751 4.695433 1.440272 2.086451 21 22 23 21 H 0.000000 22 O 2.055014 0.000000 23 O 2.055019 2.304672 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): 2.0267735 1.1684958 1.0611322 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80243 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63755 -0.61710 -0.58681 Alpha occ. eigenvalues -- -0.55831 -0.53878 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.899109 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122499 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122500 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899107 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862708 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862710 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.159090 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159079 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854599 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858974 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858974 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 4.271159 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858614 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867850 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.271159 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858614 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867850 19 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.773288 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.883921 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865745 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.483924 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.483928 Mulliken charges: 1 1 C 0.100891 2 C -0.122499 3 C -0.122500 4 C 0.100893 5 H 0.137292 6 H 0.137290 7 C -0.159090 8 H 0.145401 9 C -0.159079 10 H 0.145401 11 H 0.141026 12 H 0.141026 13 C -0.271159 14 H 0.141386 15 H 0.132150 16 C -0.271159 17 H 0.141386 18 H 0.132150 19 C 0.226712 20 H 0.116079 21 H 0.134255 22 O -0.483924 23 O -0.483928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238183 2 C 0.018527 3 C 0.018526 4 C 0.238183 7 C -0.013689 9 C -0.013678 13 C 0.002377 16 C 0.002377 19 C 0.477046 22 O -0.483924 23 O -0.483928 APT charges: 1 1 C 0.100891 2 C -0.122499 3 C -0.122500 4 C 0.100893 5 H 0.137292 6 H 0.137290 7 C -0.159090 8 H 0.145401 9 C -0.159079 10 H 0.145401 11 H 0.141026 12 H 0.141026 13 C -0.271159 14 H 0.141386 15 H 0.132150 16 C -0.271159 17 H 0.141386 18 H 0.132150 19 C 0.226712 20 H 0.116079 21 H 0.134255 22 O -0.483924 23 O -0.483928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.238183 2 C 0.018527 3 C 0.018526 4 C 0.238183 7 C -0.013689 9 C -0.013678 13 C 0.002377 16 C 0.002377 19 C 0.477046 22 O -0.483924 23 O -0.483928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2726 Y= 0.0005 Z= -0.0532 Tot= 2.2732 N-N= 3.879872958932D+02 E-N=-6.995768303197D+02 KE=-3.767438909785D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.560 -0.001 61.820 -5.064 0.007 43.106 This type of calculation cannot be archived. Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 3 minutes 12.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 10:54:50 2018.