Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10304. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2 -exo-IRC-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcfc,phase=(16,17)) pm6 geom=connectivity integ ral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,101=16,102=17/1,23; 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=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,101=16,102=17/23(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=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=200,44=3,101=16,102=17/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29102 0.51084 0. C -2.29126 1.91878 0.00031 C -1.90113 2.57181 -1.1611 C -0.81054 1.98677 -2.02642 C -0.81023 0.44421 -2.02671 C -1.90058 -0.14158 -1.16163 H -2.75275 -0.03483 0.81761 H -2.75312 2.46395 0.81818 H -2.05566 3.6452 -1.26295 H 0.16294 2.35251 -1.6346 H 0.16339 0.07871 -1.63502 H -2.05484 -1.21495 -1.26401 H -0.8727 0.05868 -3.06113 H -0.87317 2.37266 -3.06069 C -5.2954 1.21492 -1.12424 C -3.51383 0.51574 -2.40836 C -3.514 1.91508 -2.40804 H -5.12908 1.21468 -0.03906 H -3.18638 -0.19878 -3.13916 H -3.18669 2.62999 -3.13855 H -6.34095 1.21486 -1.45676 O -4.64077 2.37938 -1.69597 O -4.64049 0.05087 -1.69651 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 = All updating 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 -2.291022 0.510836 0.000000 2 6 0 -2.291259 1.918782 0.000311 3 6 0 -1.901133 2.571814 -1.161103 4 6 0 -0.810543 1.986772 -2.026422 5 6 0 -0.810235 0.444211 -2.026715 6 6 0 -1.900580 -0.141577 -1.161633 7 1 0 -2.752750 -0.034827 0.817614 8 1 0 -2.753116 2.463946 0.818179 9 1 0 -2.055664 3.645202 -1.262949 10 1 0 0.162939 2.352513 -1.634597 11 1 0 0.163391 0.078710 -1.635017 12 1 0 -2.054840 -1.214945 -1.264009 13 1 0 -0.872697 0.058681 -3.061132 14 1 0 -0.873174 2.372665 -3.060693 15 6 0 -5.295402 1.214920 -1.124244 16 6 0 -3.513830 0.515736 -2.408360 17 6 0 -3.513996 1.915084 -2.408038 18 1 0 -5.129082 1.214683 -0.039058 19 1 0 -3.186385 -0.198778 -3.139158 20 1 0 -3.186693 2.629991 -3.138545 21 1 0 -6.340953 1.214865 -1.456760 22 8 0 -4.640773 2.379381 -1.695971 23 8 0 -4.640486 0.050869 -1.696509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407946 0.000000 3 C 2.397458 1.388356 0.000000 4 C 2.911459 2.510934 1.510112 0.000000 5 C 2.510925 2.911465 2.542840 1.542561 0.000000 6 C 1.388337 2.397462 2.713391 2.542815 1.510088 7 H 1.086017 2.167382 3.381590 3.993441 3.477506 8 H 2.167392 1.086013 2.157561 3.477505 3.993437 9 H 3.387430 2.152175 1.089226 2.209889 3.518633 10 H 3.476436 2.980627 2.129010 1.111288 2.177715 11 H 2.980630 3.476416 3.271456 2.177716 1.111290 12 H 2.152167 3.387424 3.791274 3.518599 2.209878 13 H 3.403912 3.852886 3.314156 2.189069 1.105691 14 H 3.852862 3.403927 2.169056 1.105691 2.189065 15 C 3.284198 3.284040 3.655623 4.639358 4.639523 16 C 2.701015 3.043832 2.895496 3.101223 2.731336 17 C 3.044047 2.700971 2.141838 2.731195 3.101483 18 H 2.924297 2.924131 3.677016 4.816172 4.816311 19 H 3.340590 3.891218 3.638785 3.414592 2.701306 20 H 3.891466 3.340664 2.359306 2.701229 3.414872 21 H 4.361164 4.361029 4.651959 5.613002 5.613163 22 O 3.448059 2.934236 2.797989 3.864454 4.304335 23 O 2.934228 3.447777 3.761101 4.304071 3.864528 6 7 8 9 10 6 C 0.000000 7 H 2.157547 0.000000 8 H 3.381601 2.498773 0.000000 9 H 3.791307 4.284540 2.492569 0.000000 10 H 3.271436 4.495995 3.812073 2.594488 0.000000 11 H 2.128989 3.812108 4.495946 4.216931 2.273803 12 H 1.089218 2.492571 4.284546 4.860147 4.216946 13 H 2.169042 4.311382 4.936631 4.182823 2.892959 14 H 3.314122 4.936607 4.311399 2.499903 1.762863 15 C 3.655995 3.434787 3.434573 4.052334 5.598934 16 C 2.142187 3.359951 3.845096 3.637550 4.182235 17 C 2.895944 3.845319 3.359861 2.535995 3.782778 18 H 3.677342 2.818176 2.817930 4.105025 5.643216 19 H 2.359485 3.983838 4.789398 4.424350 4.471103 20 H 3.639211 4.789651 3.983871 2.414071 3.682240 21 H 4.652306 4.428285 4.428106 4.930294 6.605034 22 O 3.761569 3.963728 3.145052 2.910773 4.804179 23 O 2.798252 3.145108 3.963428 4.448428 5.326752 11 12 13 14 15 11 H 0.000000 12 H 2.594559 0.000000 13 H 1.762862 2.499847 0.000000 14 H 2.892965 4.182745 2.313984 0.000000 15 C 5.599132 4.052779 4.964750 4.964505 0.000000 16 C 3.782989 2.536424 2.758731 3.293446 2.304737 17 C 4.182464 3.637997 3.293816 2.758492 2.304726 18 H 5.643385 4.105431 5.346596 5.346396 1.097857 19 H 3.682450 2.414368 2.329276 3.459685 3.241354 20 H 4.471319 4.424761 3.460087 2.329087 3.241371 21 H 6.605234 4.930709 5.814860 5.814612 1.097153 22 O 5.326987 4.448912 4.631167 4.007158 1.453059 23 O 4.804351 2.911169 4.007305 4.630807 1.453072 16 17 18 19 20 16 C 0.000000 17 C 1.399348 0.000000 18 H 2.951467 2.951462 0.000000 19 H 1.073227 2.260592 3.922061 0.000000 20 H 2.260589 1.073247 3.922090 2.828769 0.000000 21 H 3.063813 3.063808 1.865076 3.844496 3.844521 22 O 2.291434 1.411466 2.083345 3.293165 2.063534 23 O 1.411449 2.291408 2.083347 2.063485 3.293152 21 22 23 21 H 0.000000 22 O 2.074592 0.000000 23 O 2.074597 2.328512 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): 1.9533624 1.0814495 0.9942974 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 382.1426541299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615377174398E-02 A.U. after 18 cycles NFock= 17 Conv=0.65D-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=8.37D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.36D-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=8.29D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.91D-06 Max=2.13D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=5.92D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=1.72D-08 Max=1.41D-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 -1.05741 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -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 4.174431 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174503 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096639 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.264561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264547 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096687 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856690 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856685 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867941 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857821 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857821 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867938 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.870736 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870738 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.786550 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993865 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993862 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873671 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825329 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.825326 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871904 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425884 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425868 Mulliken charges: 1 1 C -0.174431 2 C -0.174503 3 C -0.096639 4 C -0.264561 5 C -0.264547 6 C -0.096687 7 H 0.143310 8 H 0.143315 9 H 0.132059 10 H 0.142179 11 H 0.142179 12 H 0.132062 13 H 0.129264 14 H 0.129262 15 C 0.213450 16 C 0.006135 17 C 0.006138 18 H 0.126329 19 H 0.174671 20 H 0.174674 21 H 0.128096 22 O -0.425884 23 O -0.425868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031121 2 C -0.031189 3 C 0.035420 4 C 0.006879 5 C 0.006896 6 C 0.035374 15 C 0.467875 16 C 0.180806 17 C 0.180812 22 O -0.425884 23 O -0.425868 APT charges: 1 1 C -0.174431 2 C -0.174503 3 C -0.096639 4 C -0.264561 5 C -0.264547 6 C -0.096687 7 H 0.143310 8 H 0.143315 9 H 0.132059 10 H 0.142179 11 H 0.142179 12 H 0.132062 13 H 0.129264 14 H 0.129262 15 C 0.213450 16 C 0.006135 17 C 0.006138 18 H 0.126329 19 H 0.174671 20 H 0.174674 21 H 0.128096 22 O -0.425884 23 O -0.425868 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031121 2 C -0.031189 3 C 0.035420 4 C 0.006879 5 C 0.006896 6 C 0.035374 15 C 0.467875 16 C 0.180806 17 C 0.180812 22 O -0.425884 23 O -0.425868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1533 Y= 0.0003 Z= -0.8205 Tot= 1.4154 N-N= 3.821426541299D+02 E-N=-6.880778523447D+02 KE=-3.752893852517D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.129 -0.007 83.074 0.860 0.004 68.593 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000221 0.000000641 0.000007084 2 6 0.000001133 0.000000572 0.000002395 3 6 0.000005048 0.000001349 -0.000002089 4 6 -0.000000336 0.000002697 0.000001429 5 6 0.000001904 0.000000772 -0.000001189 6 6 -0.000005655 0.000004984 -0.000004046 7 1 -0.000000373 -0.000000291 -0.000000193 8 1 -0.000000635 0.000000126 -0.000000123 9 1 0.000003746 0.000000978 0.000004060 10 1 -0.000000072 0.000000038 0.000000105 11 1 0.000000472 0.000000049 -0.000000490 12 1 0.000001151 -0.000000689 0.000001425 13 1 -0.000000752 0.000000261 -0.000000130 14 1 0.000000297 -0.000000098 -0.000000035 15 6 0.000000746 -0.000002884 -0.000000018 16 6 -0.000013802 -0.000007888 -0.000007243 17 6 0.000012565 0.000004345 0.000005367 18 1 -0.000000300 0.000000052 -0.000000212 19 1 0.000002244 -0.000001051 -0.000002014 20 1 -0.000008249 -0.000002875 -0.000000853 21 1 -0.000000326 -0.000000110 0.000000143 22 8 0.000002072 -0.000001124 -0.000005430 23 8 -0.000001097 0.000000147 0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013802 RMS 0.000003536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 16 17 0 0 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 0.636869 -0.698709 1.451358 2 6 0 0.636633 0.697988 1.451666 3 6 0 1.015736 1.352722 0.274431 4 6 0 2.119453 0.771715 -0.578163 5 6 0 2.119761 -0.771068 -0.578456 6 6 0 1.016293 -1.352819 0.273907 7 1 0 0.187191 -1.252553 2.270220 8 1 0 0.186824 1.251337 2.270784 9 1 0 0.872084 2.428968 0.185273 10 1 0 3.090643 1.138201 -0.183173 11 1 0 3.091096 -1.137317 -0.183594 12 1 0 0.872897 -2.429045 0.184206 13 1 0 2.060410 -1.156083 -1.613565 14 1 0 2.059935 1.157093 -1.613127 15 6 0 -2.365272 -0.000248 0.323549 16 6 0 -0.571826 -0.706468 -0.948644 17 6 0 -0.571987 0.706946 -0.948313 18 1 0 -2.199642 -0.000486 1.408865 19 1 0 -0.271768 -1.407161 -1.706676 20 1 0 -0.272073 1.408037 -1.706065 21 1 0 -3.410837 -0.000303 -0.009122 22 8 0 -1.711429 1.163802 -0.248391 23 8 0 -1.711141 -1.163890 -0.248929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396696 0.000000 3 C 2.395217 1.399384 0.000000 4 C 2.911898 2.514835 1.510853 0.000000 5 C 2.514825 2.911904 2.541018 1.542783 0.000000 6 C 1.399361 2.395217 2.705542 2.540990 1.510827 7 H 1.086043 2.162553 3.384836 3.993066 3.475860 8 H 2.162562 1.086038 2.163977 3.475858 3.993061 9 H 3.382404 2.157656 1.089445 2.210261 3.518553 10 H 3.473749 2.981383 2.135570 1.110648 2.178111 11 H 2.981388 3.473731 3.273714 2.178113 1.110651 12 H 2.157648 3.382396 3.785539 3.518518 2.210251 13 H 3.410192 3.854913 3.309075 2.189051 1.105988 14 H 3.854890 3.410208 2.165986 1.105987 2.189047 15 C 3.282172 3.282015 3.642000 4.639156 4.639321 16 C 2.687194 3.032220 2.873418 3.092775 2.717692 17 C 3.032428 2.687144 2.105468 2.717546 3.093029 18 H 2.921492 2.921328 3.668347 4.816550 4.816688 19 H 3.361652 3.902815 3.633099 3.426219 2.719725 20 H 3.903059 3.361723 2.363023 2.719644 3.426496 21 H 4.359437 4.359304 4.637416 5.612835 5.612996 22 O 3.445663 2.936081 2.783247 3.864988 4.304728 23 O 2.936072 3.445382 3.747413 4.304464 3.865063 6 7 8 9 10 6 C 0.000000 7 H 2.163961 0.000000 8 H 3.384843 2.503889 0.000000 9 H 3.785574 4.285986 2.491135 0.000000 10 H 3.273688 4.490531 3.803533 2.593036 0.000000 11 H 2.135546 3.803570 4.490483 4.216452 2.275518 12 H 1.089436 2.491140 4.285990 4.858013 4.216468 13 H 2.165973 4.313008 4.939044 4.183363 2.893292 14 H 3.309040 4.939022 4.313025 2.502579 1.762806 15 C 3.642375 3.445702 3.445487 4.049777 5.596414 16 C 2.105831 3.351925 3.843600 3.633401 4.171621 17 C 2.873863 3.843818 3.351826 2.517086 3.766468 18 H 3.668675 2.829589 2.829344 4.103039 5.640772 19 H 2.363211 4.006276 4.806048 4.427613 4.483942 20 H 3.633525 4.806298 4.006303 2.434862 3.701334 21 H 4.637767 4.439519 4.439340 4.927734 6.602706 22 O 3.747885 3.973276 3.155513 2.909166 4.802583 23 O 2.783514 3.155572 3.972976 4.446371 5.325512 11 12 13 14 15 11 H 0.000000 12 H 2.593115 0.000000 13 H 1.762805 2.502519 0.000000 14 H 2.893298 4.183282 2.313175 0.000000 15 C 5.596613 4.050211 4.967397 4.967153 0.000000 16 C 3.766687 2.517508 2.751897 3.292500 2.309474 17 C 4.171843 3.633831 3.292864 2.751658 2.309465 18 H 5.640942 4.103435 5.349629 5.349432 1.097882 19 H 3.701546 2.435147 2.347502 3.467129 3.237897 20 H 4.484156 4.428011 3.467527 2.347312 3.237913 21 H 6.602906 4.928137 5.817612 5.817365 1.097212 22 O 5.325748 4.446845 4.633825 4.010702 1.452460 23 O 4.802755 2.909549 4.010847 4.633467 1.452474 16 17 18 19 20 16 C 0.000000 17 C 1.413414 0.000000 18 H 2.950601 2.950595 0.000000 19 H 1.074997 2.265986 3.924542 0.000000 20 H 2.265981 1.075019 3.924570 2.815198 0.000000 21 H 3.072678 3.072678 1.864854 3.835973 3.835997 22 O 2.299339 1.413130 2.083366 3.287715 2.063058 23 O 1.413109 2.299312 2.083367 2.063009 3.287700 21 22 23 21 H 0.000000 22 O 2.073736 0.000000 23 O 2.073742 2.327692 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): 1.9574974 1.0844383 0.9968013 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 382.3014431552 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 5.535735 -2.296336 2.736004 Rot= 1.000000 0.000000 -0.000052 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736741998082E-02 A.U. after 16 cycles NFock= 15 Conv=0.16D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001369022 0.005095395 0.003347311 2 6 -0.001366836 -0.005095664 0.003339750 3 6 -0.010134889 -0.002749563 -0.011307604 4 6 0.000691656 0.000112612 0.000139747 5 6 0.000693970 -0.000108603 0.000137227 6 6 -0.010142522 0.002759355 -0.011305178 7 1 0.000798844 -0.000160934 0.000280466 8 1 0.000798469 0.000160980 0.000280448 9 1 -0.000007789 -0.000074270 0.000069556 10 1 -0.000088332 0.000050087 0.000177581 11 1 -0.000087695 -0.000050077 0.000176879 12 1 -0.000011156 0.000074719 0.000066451 13 1 0.000225231 0.000030033 -0.000024618 14 1 0.000226398 -0.000029787 -0.000024561 15 6 0.000659920 -0.000002559 -0.000320178 16 6 0.010686995 -0.007303807 0.009108368 17 6 0.010716331 0.007296981 0.009128370 18 1 0.000007531 0.000000019 -0.000017740 19 1 -0.001151697 0.000727610 -0.000910537 20 1 -0.001161921 -0.000731567 -0.000909485 21 1 0.000062655 -0.000000084 -0.000045168 22 8 -0.000021523 -0.000485606 -0.000697204 23 8 -0.000024620 0.000484731 -0.000689883 ------------------------------------------------------------------- Cartesian Forces: Max 0.011307604 RMS 0.003931449 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 = 0.000014081 at pt 53 Maximum DWI gradient std dev = 0.048414991 at pt 4 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 = 0.25787 NET REACTION COORDINATE UP TO THIS POINT = 0.25787 # 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 0.635365 -0.692823 1.455028 2 6 0 0.635132 0.692102 1.455329 3 6 0 1.003717 1.349307 0.261418 4 6 0 2.120312 0.771847 -0.577997 5 6 0 2.120619 -0.771196 -0.578292 6 6 0 1.004266 -1.349392 0.260896 7 1 0 0.198274 -1.255261 2.274802 8 1 0 0.197904 1.254047 2.275362 9 1 0 0.872086 2.428456 0.186276 10 1 0 3.089560 1.138949 -0.180720 11 1 0 3.090014 -1.138065 -0.181151 12 1 0 0.872855 -2.428516 0.185175 13 1 0 2.063657 -1.155570 -1.614123 14 1 0 2.063195 1.156587 -1.613683 15 6 0 -2.364464 -0.000249 0.323156 16 6 0 -0.559364 -0.714421 -0.937722 17 6 0 -0.559494 0.714888 -0.937364 18 1 0 -2.199531 -0.000487 1.408607 19 1 0 -0.287138 -1.399723 -1.722565 20 1 0 -0.287523 1.400583 -1.721982 21 1 0 -3.410022 -0.000304 -0.009742 22 8 0 -1.711481 1.163389 -0.249007 23 8 0 -1.711196 -1.163480 -0.249540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384925 0.000000 3 C 2.393884 1.411806 0.000000 4 C 2.912647 2.519232 1.511576 0.000000 5 C 2.519228 2.912649 2.539511 1.543043 0.000000 6 C 1.411779 2.393873 2.698699 2.539480 1.511553 7 H 1.086009 2.157453 3.389133 3.992725 3.474172 8 H 2.157457 1.086004 2.171262 3.474165 3.992716 9 H 3.377595 2.163693 1.089741 2.210550 3.518689 10 H 3.471906 2.983378 2.142541 1.109971 2.178431 11 H 2.983392 3.471891 3.276511 2.178434 1.109974 12 H 2.163691 3.377582 3.780857 3.518651 2.210544 13 H 3.416700 3.856956 3.303867 2.188996 1.106316 14 H 3.856942 3.416716 2.162323 1.106316 2.188991 15 C 3.280208 3.280052 3.629016 4.639119 4.639282 16 C 2.674527 3.021890 2.853091 3.085296 2.704574 17 C 3.022064 2.674440 2.069588 2.704394 3.085512 18 H 2.918581 2.918420 3.660434 4.817066 4.817203 19 H 3.383462 3.914757 3.627624 3.438250 2.738923 20 H 3.915030 3.383570 2.367236 2.738919 3.438575 21 H 4.357784 4.357652 4.623426 5.612817 5.612977 22 O 3.443391 2.938276 2.769007 3.865770 4.305350 23 O 2.938268 3.443112 3.734425 4.305093 3.865847 6 7 8 9 10 6 C 0.000000 7 H 2.171243 0.000000 8 H 3.389128 2.509308 0.000000 9 H 3.780896 4.287858 2.489585 0.000000 10 H 3.276480 4.485684 3.795690 2.591275 0.000000 11 H 2.142525 3.795735 4.485639 4.215956 2.277014 12 H 1.089729 2.489604 4.287856 4.856972 4.215978 13 H 2.162308 4.314317 4.941192 4.184079 2.893430 14 H 3.303834 4.941180 4.314334 2.505244 1.762703 15 C 3.629381 3.457109 3.456891 4.048778 5.594466 16 C 2.069979 3.344672 3.843466 3.631817 4.162052 17 C 2.853494 3.843658 3.344540 2.499661 3.750724 18 H 3.660750 2.841517 2.841270 4.102278 5.639039 19 H 2.367356 4.029322 4.822984 4.431978 4.497136 20 H 3.628069 4.823254 4.029376 2.458184 3.721375 21 H 4.623767 4.451276 4.451093 4.926839 6.600886 22 O 3.734883 3.983295 3.166450 2.909413 4.801589 23 O 2.769268 3.166512 3.982993 4.445817 5.324771 11 12 13 14 15 11 H 0.000000 12 H 2.591381 0.000000 13 H 1.762704 2.505170 0.000000 14 H 2.893430 4.183989 2.312157 0.000000 15 C 5.594666 4.049166 4.969514 4.969284 0.000000 16 C 3.750978 2.500054 2.744516 3.291718 2.314788 17 C 4.162235 3.632176 3.292041 2.744267 2.314789 18 H 5.639211 4.102641 5.352185 5.351999 1.097910 19 H 3.721502 2.458347 2.365926 3.474283 3.234004 20 H 4.497405 4.432349 3.474708 2.365827 3.233977 21 H 6.601087 4.927193 5.819780 5.819547 1.097275 22 O 5.325003 4.446244 4.636031 4.013797 1.451830 23 O 4.801765 2.909744 4.013934 4.635691 1.451842 16 17 18 19 20 16 C 0.000000 17 C 1.429309 0.000000 18 H 2.950442 2.950434 0.000000 19 H 1.076904 2.272069 3.926747 0.000000 20 H 2.272047 1.076927 3.926749 2.800305 0.000000 21 H 3.081779 3.081800 1.864672 3.826818 3.826780 22 O 2.308219 1.414943 2.083382 3.281717 2.062419 23 O 1.414909 2.308200 2.083380 2.062415 3.281669 21 22 23 21 H 0.000000 22 O 2.072792 0.000000 23 O 2.072797 2.326869 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): 1.9606560 1.0870914 0.9990328 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 382.4201137880 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000039 0.000000 -0.000196 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111995419089E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002665222 0.008897222 0.006422379 2 6 -0.002662254 -0.008899058 0.006416294 3 6 -0.021099751 -0.005755485 -0.022724116 4 6 0.001424516 0.000201511 0.000275972 5 6 0.001422609 -0.000197986 0.000275153 6 6 -0.021099214 0.005766720 -0.022716834 7 1 0.001707325 -0.000361615 0.000591160 8 1 0.001707011 0.000362182 0.000590919 9 1 0.000012055 -0.000175554 0.000161090 10 1 -0.000192730 0.000128089 0.000375792 11 1 -0.000192723 -0.000128319 0.000375287 12 1 0.000009325 0.000175920 0.000159317 13 1 0.000480909 0.000085065 -0.000065774 14 1 0.000481612 -0.000084515 -0.000065726 15 6 0.001460200 0.000000474 -0.000674747 16 6 0.021909814 -0.014465180 0.018531456 17 6 0.021928212 0.014457984 0.018552290 18 1 0.000017901 -0.000000151 -0.000030005 19 1 -0.002343716 0.001544641 -0.001762969 20 1 -0.002345727 -0.001547771 -0.001761436 21 1 0.000133613 0.000000063 -0.000096996 22 8 -0.000045647 -0.001006199 -0.001415442 23 8 -0.000048117 0.001001965 -0.001413064 ------------------------------------------------------------------- Cartesian Forces: Max 0.022724116 RMS 0.007943285 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 = 0.000021802 at pt 53 Maximum DWI gradient std dev = 0.025245162 at pt 55 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.51569 # 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 0.633852 -0.687650 1.458713 2 6 0 0.633621 0.686928 1.459011 3 6 0 0.991515 1.346013 0.248306 4 6 0 2.121125 0.771955 -0.577816 5 6 0 2.121431 -0.771302 -0.578111 6 6 0 0.992065 -1.346092 0.247789 7 1 0 0.210058 -1.258196 2.279493 8 1 0 0.209686 1.256986 2.280051 9 1 0 0.872300 2.427859 0.187348 10 1 0 3.088262 1.139880 -0.178101 11 1 0 3.088716 -1.138998 -0.178535 12 1 0 0.873053 -2.427915 0.186235 13 1 0 2.066996 -1.154951 -1.614667 14 1 0 2.066539 1.155972 -1.614227 15 6 0 -2.363590 -0.000249 0.322768 16 6 0 -0.546815 -0.722561 -0.926902 17 6 0 -0.546937 0.723023 -0.926533 18 1 0 -2.199403 -0.000488 1.408386 19 1 0 -0.302355 -1.391138 -1.736971 20 1 0 -0.302745 1.391989 -1.736385 21 1 0 -3.409111 -0.000303 -0.010436 22 8 0 -1.711508 1.162948 -0.249610 23 8 0 -1.711224 -1.163041 -0.250143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374578 0.000000 3 C 2.393490 1.424180 0.000000 4 C 2.913739 2.523601 1.512626 0.000000 5 C 2.523597 2.913740 2.538247 1.543256 0.000000 6 C 1.424149 2.393473 2.692105 2.538213 1.512602 7 H 1.085727 2.153161 3.393862 3.992230 3.472220 8 H 2.153165 1.085722 2.178800 3.472212 3.992219 9 H 3.373370 2.169087 1.090101 2.210669 3.518648 10 H 3.470325 2.985057 2.149572 1.109277 2.178849 11 H 2.985072 3.470311 3.279592 2.178853 1.109280 12 H 2.169087 3.373356 3.776297 3.518611 2.210666 13 H 3.423147 3.859350 3.298810 2.188825 1.106616 14 H 3.859338 3.423163 2.158894 1.106615 2.188820 15 C 3.278346 3.278191 3.615895 4.638967 4.639129 16 C 2.662021 3.012088 2.833121 3.077880 2.691388 17 C 3.012252 2.661924 2.033519 2.691199 3.078083 18 H 2.915829 2.915670 3.652507 4.817533 4.817669 19 H 3.403495 3.925393 3.620417 3.449038 2.757153 20 H 3.925655 3.403594 2.369857 2.757149 3.449356 21 H 4.356190 4.356058 4.609232 5.612647 5.612806 22 O 3.441482 2.940342 2.754590 3.866480 4.305886 23 O 2.940335 3.441205 3.721371 4.305633 3.866558 6 7 8 9 10 6 C 0.000000 7 H 2.178779 0.000000 8 H 3.393850 2.515182 0.000000 9 H 3.776335 4.289830 2.487852 0.000000 10 H 3.279556 4.480468 3.787140 2.589002 0.000000 11 H 2.149555 3.787186 4.480424 4.215311 2.278878 12 H 1.090088 2.487876 4.289827 4.855774 4.215336 13 H 2.158878 4.315479 4.943265 4.184625 2.893606 14 H 3.298776 4.943256 4.315496 2.507903 1.762565 15 C 3.616260 3.469130 3.468911 4.047843 5.592267 16 C 2.033923 3.337773 3.843884 3.630508 4.152490 17 C 2.833513 3.844069 3.337630 2.482223 3.734781 18 H 3.652821 2.854148 2.853901 4.101606 5.637090 19 H 2.369984 4.051200 4.838513 4.434812 4.509147 20 H 3.620852 4.838772 4.051243 2.480828 3.740419 21 H 4.609574 4.463681 4.463496 4.926010 6.598786 22 O 3.721826 3.993834 3.177894 2.909811 4.800358 23 O 2.754852 3.177961 3.993532 4.445285 5.323880 11 12 13 14 15 11 H 0.000000 12 H 2.589117 0.000000 13 H 1.762566 2.507826 0.000000 14 H 2.893604 4.184533 2.310923 0.000000 15 C 5.592468 4.048216 4.971628 4.971402 0.000000 16 C 3.735045 2.482606 2.737150 3.291036 2.320362 17 C 4.152662 3.630845 3.291347 2.736900 2.320367 18 H 5.637263 4.101955 5.354792 5.354610 1.097963 19 H 3.740542 2.480970 2.384233 3.480587 3.228899 20 H 4.509412 4.435159 3.481004 2.384142 3.228857 21 H 6.598987 4.926347 5.821899 5.821671 1.097333 22 O 5.324111 4.445695 4.638224 4.016947 1.451157 23 O 4.800534 2.910123 4.017081 4.637891 1.451169 16 17 18 19 20 16 C 0.000000 17 C 1.445584 0.000000 18 H 2.950594 2.950586 0.000000 19 H 1.078410 2.277347 3.927591 0.000000 20 H 2.277312 1.078427 3.927580 2.783126 0.000000 21 H 3.091003 3.091031 1.864524 3.816710 3.816659 22 O 2.317407 1.417033 2.083405 3.274341 2.060963 23 O 1.416994 2.317392 2.083402 2.060970 3.274279 21 22 23 21 H 0.000000 22 O 2.071766 0.000000 23 O 2.071771 2.325989 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): 1.9635091 1.0897504 1.0012119 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 382.5392036386 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000015 0.000000 -0.000154 Rot= 1.000000 0.000000 -0.000062 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173241569275E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003407787 0.010074281 0.007905709 2 6 -0.003405130 -0.010076360 0.007898157 3 6 -0.030385990 -0.008574513 -0.030972237 4 6 0.001793098 0.000220343 0.000287211 5 6 0.001791096 -0.000216632 0.000286602 6 6 -0.030384779 0.008587642 -0.030963345 7 1 0.002481326 -0.000580927 0.000866441 8 1 0.002480833 0.000581685 0.000866105 9 1 -0.000022953 -0.000249170 0.000177748 10 1 -0.000342826 0.000226571 0.000610511 11 1 -0.000342787 -0.000226940 0.000609915 12 1 -0.000025920 0.000249894 0.000175952 13 1 0.000747832 0.000144121 -0.000121527 14 1 0.000748620 -0.000143473 -0.000121531 15 6 0.002321381 0.000000685 -0.001009071 16 6 0.030807842 -0.018780487 0.026210785 17 6 0.030822712 0.018767855 0.026235399 18 1 0.000030430 -0.000000168 -0.000041874 19 1 -0.003098428 0.002102510 -0.002389789 20 1 -0.003098018 -0.002103027 -0.002390342 21 1 0.000198247 0.000000138 -0.000147643 22 8 0.000147188 -0.001450442 -0.001987299 23 8 0.000144014 0.001446412 -0.001985876 ------------------------------------------------------------------- Cartesian Forces: Max 0.030972237 RMS 0.010983544 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 = 0.000032531 at pt 36 Maximum DWI gradient std dev = 0.020519492 at pt 28 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 0.77352 # 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 0.632461 -0.683636 1.461911 2 6 0 0.632230 0.682913 1.462206 3 6 0 0.978711 1.342415 0.235387 4 6 0 2.121797 0.772025 -0.577709 5 6 0 2.122102 -0.771371 -0.578005 6 6 0 0.979261 -1.342489 0.234873 7 1 0 0.222540 -1.261402 2.284167 8 1 0 0.222165 1.260196 2.284723 9 1 0 0.872001 2.426866 0.187968 10 1 0 3.086342 1.141138 -0.174775 11 1 0 3.086796 -1.140259 -0.175212 12 1 0 0.872740 -2.426918 0.186847 13 1 0 2.070883 -1.154222 -1.615301 14 1 0 2.070430 1.155246 -1.614861 15 6 0 -2.362565 -0.000249 0.322340 16 6 0 -0.533959 -0.730159 -0.915819 17 6 0 -0.534075 0.730617 -0.915441 18 1 0 -2.199230 -0.000489 1.408162 19 1 0 -0.316808 -1.381716 -1.749633 20 1 0 -0.317196 1.382563 -1.749046 21 1 0 -3.408059 -0.000303 -0.011207 22 8 0 -1.711412 1.162476 -0.250231 23 8 0 -1.711130 -1.162570 -0.250763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366550 0.000000 3 C 2.393561 1.435296 0.000000 4 C 2.914982 2.527449 1.514303 0.000000 5 C 2.527446 2.914982 2.537132 1.543396 0.000000 6 C 1.435263 2.393540 2.684905 2.537095 1.514276 7 H 1.085336 2.150309 3.398405 3.991533 3.469941 8 H 2.150313 1.085331 2.186070 3.469932 3.991520 9 H 3.369797 2.173141 1.090720 2.210599 3.518265 10 H 3.468440 2.985354 2.156583 1.108579 2.179460 11 H 2.985370 3.468427 3.282725 2.179463 1.108582 12 H 2.173144 3.369783 3.771135 3.518228 2.210598 13 H 3.429248 3.862102 3.294098 2.188519 1.106879 14 H 3.862093 3.429264 2.156455 1.106879 2.188514 15 C 3.276555 3.276401 3.602004 4.638534 4.638695 16 C 2.648830 3.001962 2.812296 3.069839 2.677775 17 C 3.002119 2.648726 1.996804 2.677580 3.070034 18 H 2.913426 2.913268 3.643913 4.817856 4.817990 19 H 3.420882 3.934371 3.611033 3.458150 2.773719 20 H 3.934624 3.420973 2.370434 2.773711 3.458460 21 H 4.354632 4.354500 4.594285 5.612194 5.612352 22 O 3.439957 2.941952 2.739520 3.866935 4.306163 23 O 2.941946 3.439681 3.707632 4.305912 3.867013 6 7 8 9 10 6 C 0.000000 7 H 2.186048 0.000000 8 H 3.398389 2.521598 0.000000 9 H 3.771173 4.291756 2.485919 0.000000 10 H 3.282683 4.474366 3.777144 2.586113 0.000000 11 H 2.156565 3.777192 4.474324 4.214451 2.281397 12 H 1.090705 2.485948 4.291752 4.853784 4.214479 13 H 2.156439 4.316678 4.945438 4.184888 2.893951 14 H 3.294062 4.945432 4.316695 2.510665 1.762420 15 C 3.602368 3.481671 3.481450 4.046154 5.589318 16 C 1.997216 3.330829 3.844048 3.627930 4.142159 17 C 2.812682 3.844229 3.330676 2.464107 3.718136 18 H 3.644225 2.867448 2.867201 4.100413 5.634383 19 H 2.370569 4.071475 4.852444 4.435410 4.519558 20 H 3.611460 4.852697 4.071508 2.501356 3.757750 21 H 4.594627 4.476646 4.476458 4.924402 6.595975 22 O 3.708086 4.004814 3.189712 2.909420 4.798395 23 O 2.739784 3.189783 4.004512 4.443996 5.322460 11 12 13 14 15 11 H 0.000000 12 H 2.586238 0.000000 13 H 1.762422 2.510586 0.000000 14 H 2.893948 4.184795 2.309468 0.000000 15 C 5.589518 4.046514 4.974090 4.973867 0.000000 16 C 3.718406 2.464480 2.730257 3.290327 2.325857 17 C 4.142321 3.628249 3.290628 2.730008 2.325863 18 H 5.634556 4.100752 5.357826 5.357647 1.098038 19 H 3.757875 2.501484 2.402264 3.486150 3.222831 20 H 4.519817 4.435738 3.486558 2.402173 3.222785 21 H 6.596176 4.924726 5.824385 5.824160 1.097412 22 O 5.322689 4.444393 4.640718 4.020522 1.450437 23 O 4.798572 2.909718 4.020654 4.640391 1.450451 16 17 18 19 20 16 C 0.000000 17 C 1.460776 0.000000 18 H 2.950667 2.950659 0.000000 19 H 1.080243 2.281453 3.927208 0.000000 20 H 2.281414 1.080263 3.927194 2.764279 0.000000 21 H 3.100237 3.100269 1.864370 3.806082 3.806027 22 O 2.326258 1.419552 2.083440 3.265890 2.058816 23 O 1.419511 2.326244 2.083437 2.058826 3.265824 21 22 23 21 H 0.000000 22 O 2.070700 0.000000 23 O 2.070706 2.325047 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): 1.9667308 1.0926530 1.0035212 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 382.6860708235 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000008 0.000000 -0.000111 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.250434213523E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003700814 0.009596463 0.008132279 2 6 -0.003699053 -0.009598191 0.008124075 3 6 -0.037134713 -0.010769434 -0.035977757 4 6 0.001693047 0.000177258 0.000195696 5 6 0.001691155 -0.000173404 0.000195193 6 6 -0.037135339 0.010784501 -0.035969049 7 1 0.003070508 -0.000752004 0.001027872 8 1 0.003069821 0.000752948 0.001027473 9 1 -0.000131848 -0.000336807 0.000100875 10 1 -0.000541095 0.000328510 0.000871740 11 1 -0.000540981 -0.000329041 0.000871074 12 1 -0.000134974 0.000337481 0.000099057 13 1 0.000992915 0.000183918 -0.000154798 14 1 0.000993759 -0.000183176 -0.000154826 15 6 0.003121682 0.000000691 -0.001275253 16 6 0.036813490 -0.020663942 0.031438407 17 6 0.036824936 0.020648756 0.031461414 18 1 0.000044868 -0.000000172 -0.000053737 19 1 -0.003399801 0.002546990 -0.002513950 20 1 -0.003398502 -0.002547662 -0.002513398 21 1 0.000261374 0.000000181 -0.000190735 22 8 0.000621948 -0.001813261 -0.002371393 23 8 0.000617617 0.001809397 -0.002370258 ------------------------------------------------------------------- Cartesian Forces: Max 0.037135339 RMS 0.012952819 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 = 0.000042845 at pt 35 Maximum DWI gradient std dev = 0.017097217 at pt 38 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 = 0.25782 NET REACTION COORDINATE UP TO THIS POINT = 1.03134 # 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 0.631198 -0.680506 1.464616 2 6 0 0.630968 0.679783 1.464909 3 6 0 0.965381 1.338525 0.222692 4 6 0 2.122293 0.772066 -0.577663 5 6 0 2.122598 -0.771410 -0.577959 6 6 0 0.965930 -1.338594 0.222181 7 1 0 0.235736 -1.264831 2.288751 8 1 0 0.235358 1.263629 2.289306 9 1 0 0.871121 2.425494 0.188067 10 1 0 3.083758 1.142676 -0.170681 11 1 0 3.084213 -1.141799 -0.171121 12 1 0 0.871846 -2.425542 0.186939 13 1 0 2.075326 -1.153452 -1.615973 14 1 0 2.074876 1.154480 -1.615533 15 6 0 -2.361392 -0.000249 0.321875 16 6 0 -0.520890 -0.737181 -0.904538 17 6 0 -0.521004 0.737633 -0.904152 18 1 0 -2.199014 -0.000490 1.407923 19 1 0 -0.330211 -1.371600 -1.760442 20 1 0 -0.330592 1.372446 -1.759851 21 1 0 -3.406867 -0.000302 -0.012054 22 8 0 -1.711174 1.161977 -0.250862 23 8 0 -1.710892 -1.162071 -0.251394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360289 0.000000 3 C 2.393855 1.445294 0.000000 4 C 2.916202 2.530744 1.516538 0.000000 5 C 2.530741 2.916201 2.536143 1.543477 0.000000 6 C 1.445258 2.393829 2.677119 2.536101 1.516509 7 H 1.084907 2.148592 3.402712 3.990536 3.467237 8 H 2.148595 1.084903 2.193042 3.467227 3.990522 9 H 3.366656 2.176121 1.091597 2.210338 3.517554 10 H 3.466013 2.984226 2.163474 1.107881 2.180236 11 H 2.984244 3.466001 3.285809 2.180240 1.107884 12 H 2.176126 3.366641 3.765399 3.517518 2.210339 13 H 3.434999 3.865068 3.289775 2.188131 1.107097 14 H 3.865062 3.435015 2.154977 1.107097 2.188125 15 C 3.274782 3.274627 3.587419 4.637786 4.637947 16 C 2.635036 2.991461 2.790736 3.061224 2.663805 17 C 2.991614 2.634926 1.959641 2.663606 3.061412 18 H 2.911311 2.911154 3.634712 4.817996 4.818129 19 H 3.435538 3.941437 3.599467 3.465408 2.788327 20 H 3.941680 3.435616 2.368792 2.788309 3.465708 21 H 4.353068 4.352935 4.578659 5.611424 5.611581 22 O 3.438650 2.943129 2.723852 3.867078 4.306133 23 O 2.943125 3.438376 3.693262 4.305885 3.867157 6 7 8 9 10 6 C 0.000000 7 H 2.193020 0.000000 8 H 3.402691 2.528460 0.000000 9 H 3.765436 4.293610 2.483813 0.000000 10 H 3.285762 4.467228 3.765574 2.582651 0.000000 11 H 2.163454 3.765624 4.467187 4.213356 2.284475 12 H 1.091581 2.483848 4.293605 4.851036 4.213386 13 H 2.154959 4.317797 4.947623 4.184917 2.894479 14 H 3.289737 4.947619 4.317813 2.513459 1.762265 15 C 3.587782 3.494688 3.494464 4.043670 5.585566 16 C 1.960059 3.323852 3.843929 3.624085 4.131089 17 C 2.791114 3.844106 3.323692 2.445369 3.700858 18 H 3.635021 2.881393 2.881145 4.098679 5.630852 19 H 2.368938 4.089946 4.864644 4.433713 4.528147 20 H 3.599883 4.864888 4.089965 2.519407 3.773068 21 H 4.579001 4.490133 4.489942 4.921962 6.592403 22 O 3.693712 4.016153 3.201839 2.908158 4.795641 23 O 2.724117 3.201915 4.015852 4.441907 5.320437 11 12 13 14 15 11 H 0.000000 12 H 2.582783 0.000000 13 H 1.762267 2.513378 0.000000 14 H 2.894474 4.184823 2.307932 0.000000 15 C 5.585767 4.044018 4.976907 4.976688 0.000000 16 C 3.701133 2.445731 2.723924 3.289665 2.331224 17 C 4.131245 3.624388 3.289958 2.723677 2.331231 18 H 5.631026 4.099008 5.361274 5.361098 1.098119 19 H 3.773201 2.519530 2.419726 3.490920 3.215951 20 H 4.528397 4.434023 3.491319 2.419631 3.215901 21 H 6.592605 4.922274 5.827243 5.827021 1.097510 22 O 5.320664 4.442291 4.643525 4.024494 1.449682 23 O 4.795820 2.908442 4.024624 4.643202 1.449696 16 17 18 19 20 16 C 0.000000 17 C 1.474814 0.000000 18 H 2.950642 2.950633 0.000000 19 H 1.082321 2.284403 3.925673 0.000000 20 H 2.284360 1.082342 3.925652 2.744046 0.000000 21 H 3.109402 3.109436 1.864200 3.795146 3.795089 22 O 2.334709 1.422448 2.083479 3.256517 2.056052 23 O 1.422404 2.334696 2.083475 2.056066 3.256447 21 22 23 21 H 0.000000 22 O 2.069613 0.000000 23 O 2.069619 2.324048 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): 1.9703970 1.0958004 1.0059786 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 382.8635184179 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000035 0.000000 -0.000068 Rot= 1.000000 0.000000 -0.000055 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.337402704646E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003693756 0.008192642 0.007539163 2 6 -0.003693103 -0.008193595 0.007530860 3 6 -0.041781220 -0.012399140 -0.038585159 4 6 0.001240808 0.000100356 0.000049949 5 6 0.001238976 -0.000096433 0.000049519 6 6 -0.041785592 0.012415898 -0.038578416 7 1 0.003506174 -0.000867224 0.001083746 8 1 0.003505305 0.000868345 0.001083309 9 1 -0.000295004 -0.000444739 -0.000035433 10 1 -0.000763677 0.000422859 0.001143272 11 1 -0.000763533 -0.000423575 0.001142566 12 1 -0.000298184 0.000445403 -0.000037198 13 1 0.001210301 0.000201430 -0.000166663 14 1 0.001211155 -0.000200595 -0.000166695 15 6 0.003846636 0.000000582 -0.001483270 16 6 0.040502416 -0.020864461 0.034744545 17 6 0.040509177 0.020846299 0.034764759 18 1 0.000061239 -0.000000160 -0.000062829 19 1 -0.003351260 0.002866547 -0.002291119 20 1 -0.003349160 -0.002866910 -0.002290385 21 1 0.000320701 0.000000213 -0.000226199 22 8 0.001313541 -0.002099396 -0.002604687 23 8 0.001308060 0.002095653 -0.002603635 ------------------------------------------------------------------- Cartesian Forces: Max 0.041785592 RMS 0.014116776 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 = 0.000034160 at pt 35 Maximum DWI gradient std dev = 0.012935606 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.28917 # 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 0.630047 -0.678093 1.466874 2 6 0 0.629818 0.677370 1.467164 3 6 0 0.951610 1.334407 0.210203 4 6 0 2.122577 0.772079 -0.577670 5 6 0 2.122881 -0.771422 -0.577966 6 6 0 0.952157 -1.334471 0.209693 7 1 0 0.249549 -1.268421 2.293138 8 1 0 0.249167 1.267223 2.293691 9 1 0 0.869606 2.423759 0.187587 10 1 0 3.080480 1.144454 -0.165804 11 1 0 3.080936 -1.143581 -0.166246 12 1 0 0.870319 -2.423805 0.186452 13 1 0 2.080282 -1.152702 -1.616637 14 1 0 2.079835 1.153732 -1.616197 15 6 0 -2.360068 -0.000248 0.321378 16 6 0 -0.507690 -0.743668 -0.893104 17 6 0 -0.507803 0.744114 -0.892713 18 1 0 -2.198745 -0.000490 1.407670 19 1 0 -0.342200 -1.360998 -1.769227 20 1 0 -0.342573 1.361842 -1.768632 21 1 0 -3.405528 -0.000301 -0.012971 22 8 0 -1.710767 1.161447 -0.251498 23 8 0 -1.710487 -1.161543 -0.252029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355463 0.000000 3 C 2.394323 1.454372 0.000000 4 C 2.917328 2.533504 1.519250 0.000000 5 C 2.533502 2.917326 2.535272 1.543501 0.000000 6 C 1.454335 2.394293 2.668878 2.535226 1.519219 7 H 1.084425 2.147776 3.406791 3.989161 3.464046 8 H 2.147778 1.084421 2.199741 3.464035 3.989146 9 H 3.363845 2.178231 1.092668 2.209887 3.516526 10 H 3.462938 2.981694 2.170150 1.107193 2.181159 11 H 2.981713 3.462927 3.288794 2.181163 1.107196 12 H 2.178238 3.363830 3.759166 3.516490 2.209890 13 H 3.440418 3.868182 3.285872 2.187698 1.107261 14 H 3.868178 3.440434 2.154361 1.107260 2.187692 15 C 3.272984 3.272829 3.572237 4.636688 4.636848 16 C 2.620734 2.980627 2.768617 3.052096 2.649526 17 C 2.980776 2.620620 1.922175 2.649326 3.052280 18 H 2.909419 2.909261 3.624999 4.817910 4.818043 19 H 3.447315 3.946390 3.585708 3.470584 2.800595 20 H 3.946623 3.447379 2.364625 2.800567 3.470874 21 H 4.351461 4.351328 4.562445 5.610294 5.610450 22 O 3.437459 2.943886 2.707643 3.866848 4.305743 23 O 2.943884 3.437186 3.678340 4.305498 3.866929 6 7 8 9 10 6 C 0.000000 7 H 2.199718 0.000000 8 H 3.406765 2.535644 0.000000 9 H 3.759201 4.295347 2.481571 0.000000 10 H 3.288743 4.458983 3.752402 2.578657 0.000000 11 H 2.170131 3.752453 4.458943 4.212017 2.288035 12 H 1.092651 2.481611 4.295343 4.847565 4.212051 13 H 2.154342 4.318716 4.949715 4.184738 2.895210 14 H 3.285831 4.949714 4.318732 2.516199 1.762106 15 C 3.572598 3.508019 3.507793 4.040360 5.580973 16 C 1.922593 3.316763 3.843459 3.619038 4.119338 17 C 2.768988 3.843634 3.316597 2.426007 3.682994 18 H 3.625305 2.895832 2.895584 4.096384 5.626450 19 H 2.364781 4.106281 4.874891 4.429671 4.534645 20 H 3.586112 4.875128 4.106285 2.534529 3.785976 21 H 4.562785 4.503982 4.503788 4.918644 6.588029 22 O 3.678786 4.027688 3.214112 2.905951 4.792043 23 O 2.707907 3.214193 4.027386 4.438979 5.317746 11 12 13 14 15 11 H 0.000000 12 H 2.578797 0.000000 13 H 1.762108 2.516117 0.000000 14 H 2.895204 4.184644 2.306434 0.000000 15 C 5.581174 4.040697 4.980036 4.979820 0.000000 16 C 3.683272 2.426358 2.718163 3.289115 2.336438 17 C 4.119489 3.619327 3.289401 2.717919 2.336445 18 H 5.626624 4.096704 5.365081 5.364909 1.098205 19 H 3.786117 2.534649 2.436205 3.494788 3.208436 20 H 4.534887 4.429965 3.495177 2.436105 3.208383 21 H 6.588231 4.918944 5.830427 5.830209 1.097623 22 O 5.317973 4.439351 4.646605 4.028787 1.448902 23 O 4.792224 2.906223 4.028915 4.646288 1.448916 16 17 18 19 20 16 C 0.000000 17 C 1.487782 0.000000 18 H 2.950515 2.950505 0.000000 19 H 1.084470 2.286307 3.923062 0.000000 20 H 2.286261 1.084493 3.923037 2.722841 0.000000 21 H 3.118444 3.118479 1.864014 3.784166 3.784108 22 O 2.342758 1.425639 2.083521 3.246415 2.052757 23 O 1.425593 2.342744 2.083517 2.052774 3.246344 21 22 23 21 H 0.000000 22 O 2.068519 0.000000 23 O 2.068525 2.322990 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): 1.9744960 1.0991964 1.0085881 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 383.0726387047 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000065 0.000000 -0.000023 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.429737336793E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003508268 0.006568106 0.006485441 2 6 -0.003508647 -0.006568061 0.006477486 3 6 -0.044751296 -0.013531457 -0.039520078 4 6 0.000554278 0.000014150 -0.000103966 5 6 0.000552349 -0.000010215 -0.000104358 6 6 -0.044760850 0.013549871 -0.039516601 7 1 0.003820912 -0.000943140 0.001069771 8 1 0.003819884 0.000944410 0.001069312 9 1 -0.000487294 -0.000547534 -0.000201036 10 1 -0.000992551 0.000500832 0.001408671 11 1 -0.000992428 -0.000501747 0.001407973 12 1 -0.000490453 0.000548252 -0.000202710 13 1 0.001397535 0.000198253 -0.000161674 14 1 0.001398354 -0.000197327 -0.000161694 15 6 0.004495275 0.000000443 -0.001641600 16 6 0.042418880 -0.020013388 0.036638755 17 6 0.042420325 0.019992385 0.036654673 18 1 0.000079722 -0.000000140 -0.000070062 19 1 -0.003068395 0.003048240 -0.001911654 20 1 -0.003065767 -0.003048464 -0.001910729 21 1 0.000375968 0.000000229 -0.000255664 22 8 0.002149445 -0.002316851 -0.002725668 23 8 0.002143021 0.002313152 -0.002724590 ------------------------------------------------------------------- Cartesian Forces: Max 0.044760850 RMS 0.014706997 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 = 0.000024887 at pt 35 Maximum DWI gradient std dev = 0.009539439 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 1.54700 # 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 0.629002 -0.676249 1.468705 2 6 0 0.628772 0.675525 1.468992 3 6 0 0.937463 1.330104 0.197922 4 6 0 2.122616 0.772065 -0.577722 5 6 0 2.122920 -0.771407 -0.578018 6 6 0 0.938006 -1.330161 0.197413 7 1 0 0.263995 -1.272146 2.297275 8 1 0 0.263610 1.270953 2.297827 9 1 0 0.867400 2.421687 0.186500 10 1 0 3.076465 1.146443 -0.160093 11 1 0 3.076921 -1.145572 -0.160538 12 1 0 0.868102 -2.421730 0.185358 13 1 0 2.085748 -1.152017 -1.617253 14 1 0 2.085304 1.153052 -1.616813 15 6 0 -2.358587 -0.000248 0.320851 16 6 0 -0.494429 -0.749640 -0.881547 17 6 0 -0.494542 0.750079 -0.881152 18 1 0 -2.198410 -0.000491 1.407402 19 1 0 -0.352621 -1.350064 -1.776093 20 1 0 -0.352983 1.350908 -1.775493 21 1 0 -3.404028 -0.000300 -0.013966 22 8 0 -1.710165 1.160889 -0.252135 23 8 0 -1.709886 -1.160985 -0.252666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351774 0.000000 3 C 2.394888 1.462663 0.000000 4 C 2.918280 2.535730 1.522373 0.000000 5 C 2.535729 2.918277 2.534510 1.543473 0.000000 6 C 1.462624 2.394852 2.660266 2.534461 1.522341 7 H 1.083906 2.147682 3.410652 3.987340 3.460296 8 H 2.147684 1.083903 2.206168 3.460285 3.987324 9 H 3.361263 2.179635 1.093889 2.209265 3.515205 10 H 3.459083 2.977731 2.176519 1.106526 2.182214 11 H 2.977751 3.459074 3.291618 2.182218 1.106529 12 H 2.179645 3.361247 3.752496 3.515171 2.209271 13 H 3.445519 3.871382 3.282430 2.187254 1.107364 14 H 3.871379 3.445535 2.154565 1.107364 2.187248 15 C 3.271121 3.270965 3.556528 4.635200 4.635359 16 C 2.605987 2.969464 2.746071 3.042503 2.634980 17 C 2.969611 2.605872 1.884534 2.634781 3.042683 18 H 2.907691 2.907534 3.614834 4.817554 4.817686 19 H 3.456345 3.949268 3.569924 3.473662 2.810432 20 H 3.949491 3.456395 2.357976 2.810393 3.473941 21 H 4.349776 4.349642 4.545703 5.608758 5.608914 22 O 3.436287 2.944229 2.690933 3.866187 4.304940 23 O 2.944230 3.436016 3.662925 4.304698 3.866268 6 7 8 9 10 6 C 0.000000 7 H 2.206146 0.000000 8 H 3.410622 2.543099 0.000000 9 H 3.752529 4.296961 2.479205 0.000000 10 H 3.291563 4.449518 3.737516 2.574168 0.000000 11 H 2.176501 3.737568 4.449479 4.210434 2.292015 12 H 1.093871 2.479250 4.296957 4.843417 4.210470 13 H 2.154544 4.319346 4.951648 4.184406 2.896162 14 H 3.282386 4.951650 4.319361 2.518861 1.761953 15 C 3.556885 3.521635 3.521406 4.036187 5.575481 16 C 1.884948 3.309552 3.842634 3.612841 4.106935 17 C 2.746433 3.842808 3.309382 2.406042 3.664576 18 H 3.615136 2.910743 2.910493 4.093500 5.621104 19 H 2.358143 4.120511 4.883267 4.423384 4.539012 20 H 3.570314 4.883494 4.120500 2.546629 3.796372 21 H 4.546039 4.518166 4.517968 4.914397 6.582793 22 O 3.663364 4.039364 3.226485 2.902732 4.787536 23 O 2.691194 3.226572 4.039062 4.435179 5.314316 11 12 13 14 15 11 H 0.000000 12 H 2.574316 0.000000 13 H 1.761955 2.518777 0.000000 14 H 2.896155 4.184312 2.305069 0.000000 15 C 5.575683 4.036514 4.983465 4.983252 0.000000 16 C 3.664854 2.406379 2.713021 3.288749 2.341460 17 C 4.107082 3.613117 3.289029 2.712782 2.341467 18 H 5.621278 4.093810 5.369224 5.369054 1.098293 19 H 3.796523 2.546747 2.451549 3.497776 3.200481 20 H 4.539244 4.423661 3.498154 2.451442 3.200426 21 H 6.582995 4.914686 5.833919 5.833704 1.097748 22 O 5.314540 4.435540 4.649950 4.033359 1.448104 23 O 4.787718 2.902992 4.033487 4.649638 1.448118 16 17 18 19 20 16 C 0.000000 17 C 1.499719 0.000000 18 H 2.950265 2.950254 0.000000 19 H 1.086660 2.287283 3.919557 0.000000 20 H 2.287236 1.086683 3.919528 2.700972 0.000000 21 H 3.127295 3.127329 1.863813 3.773333 3.773276 22 O 2.350382 1.429043 2.083566 3.235778 2.049065 23 O 1.428997 2.350367 2.083562 2.049085 3.235706 21 22 23 21 H 0.000000 22 O 2.067428 0.000000 23 O 2.067434 2.321874 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): 1.9790235 1.1028461 1.0113582 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 383.3140776966 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000097 0.000000 0.000020 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524304853294E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003225457 0.005075953 0.005240650 2 6 -0.003226627 -0.005074833 0.005233371 3 6 -0.046315207 -0.014184507 -0.039271895 4 6 -0.000276559 -0.000067700 -0.000233651 5 6 -0.000278808 0.000071613 -0.000234056 6 6 -0.046331095 0.014204701 -0.039272782 7 1 0.004039917 -0.000984067 0.001003731 8 1 0.004038744 0.000985463 0.001003291 9 1 -0.000688132 -0.000629374 -0.000372466 10 1 -0.001214124 0.000557070 0.001654397 11 1 -0.001214087 -0.000558195 0.001653765 12 1 -0.000691237 0.000630185 -0.000374045 13 1 0.001549411 0.000176672 -0.000140891 14 1 0.001550149 -0.000175660 -0.000140883 15 6 0.005066091 0.000000272 -0.001755145 16 6 0.042925499 -0.018569241 0.037405773 17 6 0.042921145 0.018545340 0.037416639 18 1 0.000100140 -0.000000114 -0.000075840 19 1 -0.002644072 0.003114565 -0.001470235 20 1 -0.002641166 -0.003114624 -0.001469488 21 1 0.000426571 0.000000230 -0.000280263 22 8 0.003068002 -0.002472379 -0.002760582 23 8 0.003060901 0.002468631 -0.002759395 ------------------------------------------------------------------- Cartesian Forces: Max 0.046331095 RMS 0.014864116 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 = 0.000018890 at pt 35 Maximum DWI gradient std dev = 0.007135306 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 1.80484 # 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 0.628055 -0.674836 1.470136 2 6 0 0.627825 0.674113 1.470421 3 6 0 0.922997 1.325661 0.185849 4 6 0 2.122384 0.772029 -0.577807 5 6 0 2.122687 -0.771369 -0.578103 6 6 0 0.923534 -1.325711 0.185338 7 1 0 0.279104 -1.275981 2.301119 8 1 0 0.278714 1.274793 2.301669 9 1 0 0.864462 2.419323 0.184801 10 1 0 3.071675 1.148602 -0.153513 11 1 0 3.072130 -1.147736 -0.153960 12 1 0 0.865153 -2.419363 0.183654 13 1 0 2.091712 -1.151443 -1.617782 14 1 0 2.091270 1.152482 -1.617342 15 6 0 -2.356938 -0.000248 0.320295 16 6 0 -0.481170 -0.755126 -0.869896 17 6 0 -0.481285 0.755557 -0.869498 18 1 0 -2.197996 -0.000491 1.407115 19 1 0 -0.361377 -1.338933 -1.781173 20 1 0 -0.361729 1.339775 -1.780570 21 1 0 -3.402349 -0.000299 -0.015045 22 8 0 -1.709343 1.160301 -0.252773 23 8 0 -1.709067 -1.160399 -0.253304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348949 0.000000 3 C 2.395490 1.470295 0.000000 4 C 2.918991 2.537427 1.525846 0.000000 5 C 2.537426 2.918987 2.533853 1.543398 0.000000 6 C 1.470256 2.395450 2.651372 2.533800 1.525813 7 H 1.083363 2.148147 3.414309 3.985002 3.455916 8 H 2.148148 1.083359 2.212325 3.455904 3.984985 9 H 3.358838 2.180498 1.095228 2.208511 3.513641 10 H 3.454336 2.972323 2.182505 1.105886 2.183379 11 H 2.972343 3.454327 3.294227 2.183383 1.105889 12 H 2.180510 3.358822 3.745470 3.513607 2.208518 13 H 3.450316 3.874612 3.279485 2.186831 1.107405 14 H 3.874611 3.450331 2.155539 1.107404 2.186825 15 C 3.269157 3.269000 3.540351 4.633285 4.633443 16 C 2.590864 2.957985 2.723225 3.032492 2.620206 17 C 2.958132 2.590748 1.846831 2.620009 3.032669 18 H 2.906076 2.905919 3.604272 4.816886 4.817017 19 H 3.462804 3.950157 3.552302 3.474668 2.817815 20 H 3.950370 3.462841 2.348942 2.817764 3.474936 21 H 4.347979 4.347844 4.528483 5.606770 5.606925 22 O 3.435051 2.944169 2.673752 3.865041 4.303679 23 O 2.944173 3.434782 3.647068 4.303440 3.865123 6 7 8 9 10 6 C 0.000000 7 H 2.212304 0.000000 8 H 3.414274 2.550774 0.000000 9 H 3.745500 4.298455 2.476727 0.000000 10 H 3.294169 4.438724 3.720816 2.569236 0.000000 11 H 2.182490 3.720867 4.438686 4.208618 2.296338 12 H 1.095210 2.476778 4.298451 4.838686 4.208657 13 H 2.155516 4.319588 4.953350 4.183996 2.897346 14 H 3.279436 4.953354 4.319602 2.521441 1.761818 15 C 3.540701 3.535517 3.535284 4.031142 5.569038 16 C 1.847236 3.302218 3.841460 3.605585 4.093908 17 C 2.723577 3.841634 3.302045 2.385519 3.645633 18 H 3.604567 2.926114 2.925862 4.090013 5.614749 19 H 2.349115 4.132710 4.889875 4.415000 4.541250 20 H 3.552677 4.890096 4.132683 2.555711 3.804225 21 H 4.528812 4.532668 4.532466 4.909195 6.576635 22 O 3.647499 4.051143 3.238928 2.898462 4.782063 23 O 2.674009 3.239021 4.050841 4.430508 5.310078 11 12 13 14 15 11 H 0.000000 12 H 2.569390 0.000000 13 H 1.761819 2.521356 0.000000 14 H 2.897339 4.183900 2.303925 0.000000 15 C 5.569239 4.031458 4.987172 4.986961 0.000000 16 C 3.645908 2.385841 2.708527 3.288630 2.346253 17 C 4.094054 3.605848 3.288904 2.708294 2.346258 18 H 5.614923 4.090315 5.373666 5.373499 1.098381 19 H 3.804386 2.555827 2.465663 3.499924 3.192258 20 H 4.541471 4.415261 3.500292 2.465549 3.192202 21 H 6.576838 4.909473 5.837689 5.837475 1.097879 22 O 5.310300 4.430857 4.653540 4.038165 1.447294 23 O 4.782245 2.898711 4.038291 4.653233 1.447309 16 17 18 19 20 16 C 0.000000 17 C 1.510683 0.000000 18 H 2.949873 2.949860 0.000000 19 H 1.088856 2.287447 3.915326 0.000000 20 H 2.287401 1.088879 3.915294 2.678708 0.000000 21 H 3.135893 3.135925 1.863600 3.762799 3.762745 22 O 2.357565 1.432584 2.083615 3.224777 2.045101 23 O 1.432537 2.357547 2.083610 2.045122 3.224706 21 22 23 21 H 0.000000 22 O 2.066344 0.000000 23 O 2.066350 2.320700 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): 1.9839624 1.1067534 1.0142958 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 383.5880617458 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000130 0.000000 0.000060 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618678060573E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002886319 0.003826221 0.003954413 2 6 -0.002887965 -0.003824023 0.003948124 3 6 -0.046624673 -0.014365979 -0.038096965 4 6 -0.001184868 -0.000137831 -0.000321637 5 6 -0.001187712 0.000141699 -0.000322121 6 6 -0.046647736 0.014388107 -0.038103064 7 1 0.004178810 -0.000995399 0.000900941 8 1 0.004177514 0.000996890 0.000900565 9 1 -0.000881666 -0.000683597 -0.000532456 10 1 -0.001418951 0.000589439 0.001870835 11 1 -0.001419074 -0.000590778 0.001870333 12 1 -0.000884704 0.000684545 -0.000533953 13 1 0.001662896 0.000140162 -0.000105966 14 1 0.001663508 -0.000139073 -0.000105921 15 6 0.005558408 0.000000075 -0.001828382 16 6 0.042233926 -0.016785226 0.037201988 17 6 0.042223502 0.016758594 0.037207049 18 1 0.000122254 -0.000000080 -0.000080428 19 1 -0.002148893 0.003084696 -0.001035105 20 1 -0.002145958 -0.003084743 -0.001034597 21 1 0.000472213 0.000000213 -0.000300760 22 8 0.004016492 -0.002568836 -0.002727127 23 8 0.004008999 0.002564923 -0.002725766 ------------------------------------------------------------------- Cartesian Forces: Max 0.046647736 RMS 0.014659571 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 = 0.000015564 at pt 35 Maximum DWI gradient std dev = 0.005534696 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.06269 # 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 0.627201 -0.673752 1.471192 2 6 0 0.626970 0.673031 1.471475 3 6 0 0.908263 1.321123 0.173985 4 6 0 2.121851 0.771971 -0.577914 5 6 0 2.122153 -0.771310 -0.578210 6 6 0 0.908791 -1.321167 0.173471 7 1 0 0.294959 -1.279920 2.304643 8 1 0 0.294563 1.278737 2.305191 9 1 0 0.860758 2.416721 0.182503 10 1 0 3.066058 1.150896 -0.146012 11 1 0 3.066513 -1.150036 -0.146461 12 1 0 0.861437 -2.416757 0.181350 13 1 0 2.098177 -1.151020 -1.618182 14 1 0 2.097737 1.152063 -1.617741 15 6 0 -2.355106 -0.000248 0.319708 16 6 0 -0.467973 -0.760152 -0.858179 17 6 0 -0.468093 0.760574 -0.857780 18 1 0 -2.197485 -0.000491 1.406807 19 1 0 -0.368466 -1.327679 -1.784675 20 1 0 -0.368808 1.328521 -1.784070 21 1 0 -3.400469 -0.000299 -0.016222 22 8 0 -1.708277 1.159684 -0.253412 23 8 0 -1.708002 -1.159783 -0.253942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346783 0.000000 3 C 2.396095 1.477373 0.000000 4 C 2.919406 2.538593 1.529613 0.000000 5 C 2.538592 2.919401 2.533299 1.543281 0.000000 6 C 1.477334 2.396051 2.642290 2.533243 1.529579 7 H 1.082804 2.149050 3.417787 3.982075 3.450821 8 H 2.149050 1.082800 2.218212 3.450810 3.982057 9 H 3.356530 2.180955 1.096660 2.207666 3.511886 10 H 3.448582 2.965429 2.188026 1.105283 2.184635 11 H 2.965449 3.448573 3.296567 2.184639 1.105286 12 H 2.180968 3.356514 3.738180 3.511853 2.207675 13 H 3.454820 3.877833 3.277079 2.186461 1.107382 14 H 3.877833 3.454835 2.157246 1.107381 2.186455 15 C 3.267060 3.266903 3.523753 4.630895 4.631052 16 C 2.575430 2.946218 2.700203 3.022108 2.605237 17 C 2.946366 2.575317 1.809173 2.605045 3.022284 18 H 2.904528 2.904370 3.593354 4.815857 4.815987 19 H 3.466936 3.949209 3.533064 3.473684 2.822815 20 H 3.949413 3.466961 2.337722 2.822754 3.473942 21 H 4.346041 4.345904 4.510821 5.604277 5.604431 22 O 3.433687 2.943713 2.656127 3.863354 4.301910 23 O 2.943720 3.433419 3.630821 4.301675 3.863437 6 7 8 9 10 6 C 0.000000 7 H 2.218193 0.000000 8 H 3.417748 2.558657 0.000000 9 H 3.738207 4.299856 2.474145 0.000000 10 H 3.296508 4.426462 3.702151 2.563900 0.000000 11 H 2.188014 3.702200 4.426425 4.206581 2.300932 12 H 1.096641 2.474200 4.299851 4.833478 4.206622 13 H 2.157222 4.319347 4.954755 4.183592 2.898775 14 H 3.277026 4.954760 4.319361 2.523956 1.761714 15 C 3.524094 3.549700 3.549464 4.025214 5.561569 16 C 1.809564 3.294793 3.839979 3.597369 4.080278 17 C 2.700543 3.840154 3.294621 2.364499 3.626181 18 H 3.593641 2.941993 2.941739 4.085914 5.607302 19 H 2.337898 4.143058 4.894897 4.404692 4.541422 20 H 3.533422 4.895112 4.143018 2.561917 3.809605 21 H 4.511142 4.547530 4.547324 4.903013 6.569480 22 O 3.631239 4.063037 3.251460 2.893113 4.775551 23 O 2.656376 3.251560 4.062735 4.424974 5.304954 11 12 13 14 15 11 H 0.000000 12 H 2.564059 0.000000 13 H 1.761715 2.523872 0.000000 14 H 2.898767 4.183496 2.303083 0.000000 15 C 5.561769 4.025519 4.991134 4.990926 0.000000 16 C 3.626451 2.364802 2.704720 3.288825 2.350774 17 C 4.080422 3.597620 3.289094 2.704494 2.350776 18 H 5.607475 4.086207 5.378381 5.378216 1.098467 19 H 3.809775 2.562031 2.478559 3.501306 3.183903 20 H 4.541634 4.404938 3.501664 2.478436 3.183848 21 H 6.569681 4.903279 5.841707 5.841496 1.098013 22 O 5.305173 4.425311 4.657364 4.043166 1.446478 23 O 4.775735 2.893351 4.043293 4.657062 1.446492 16 17 18 19 20 16 C 0.000000 17 C 1.520726 0.000000 18 H 2.949315 2.949301 0.000000 19 H 1.091047 2.286889 3.910537 0.000000 20 H 2.286845 1.091070 3.910503 2.656200 0.000000 21 H 3.144169 3.144198 1.863379 3.752653 3.752601 22 O 2.364290 1.436178 2.083665 3.213540 2.040979 23 O 1.436133 2.364269 2.083660 2.041002 3.213469 21 22 23 21 H 0.000000 22 O 2.065268 0.000000 23 O 2.065275 2.319468 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): 1.9892827 1.1109244 1.0174085 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 383.8944741645 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000163 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710760160809E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002507797 0.002835105 0.002714234 2 6 -0.002509570 -0.002831862 0.002709240 3 6 -0.045745919 -0.014072680 -0.036114417 4 6 -0.002117441 -0.000192012 -0.000357012 5 6 -0.002121180 0.000195834 -0.000357660 6 6 -0.045776658 0.014096848 -0.036126317 7 1 0.004245459 -0.000979662 0.000771827 8 1 0.004244064 0.000981213 0.000771572 9 1 -0.001055480 -0.000703918 -0.000668974 10 1 -0.001599121 0.000596537 0.002049611 11 1 -0.001599488 -0.000598092 0.002049300 12 1 -0.001058454 0.000705034 -0.000670416 13 1 0.001734942 0.000092218 -0.000058129 14 1 0.001735389 -0.000091066 -0.000058044 15 6 0.005969678 -0.000000167 -0.001864343 16 6 0.040450387 -0.014791360 0.036084237 17 6 0.040433864 0.014762196 0.036083159 18 1 0.000145744 -0.000000041 -0.000083939 19 1 -0.001634456 0.002977817 -0.000643087 20 1 -0.001631697 -0.002977915 -0.000643009 21 1 0.000512165 0.000000182 -0.000317317 22 8 0.004946581 -0.002605429 -0.002636063 23 8 0.004938988 0.002601218 -0.002634453 ------------------------------------------------------------------- Cartesian Forces: Max 0.045776658 RMS 0.014122722 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 = 0.000013998 at pt 47 Maximum DWI gradient std dev = 0.004595729 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.32053 # 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 0.626441 -0.672914 1.471894 2 6 0 0.626210 0.672194 1.472176 3 6 0 0.893299 1.316544 0.162337 4 6 0 2.120981 0.771895 -0.578027 5 6 0 2.121281 -0.771233 -0.578324 6 6 0 0.893816 -1.316579 0.161819 7 1 0 0.311691 -1.283962 2.307830 8 1 0 0.311290 1.282784 2.308377 9 1 0 0.856244 2.413943 0.179617 10 1 0 3.059545 1.153288 -0.137512 11 1 0 3.059997 -1.152435 -0.137961 12 1 0 0.856911 -2.413974 0.178458 13 1 0 2.105156 -1.150788 -1.618408 14 1 0 2.104717 1.151835 -1.617967 15 6 0 -2.353064 -0.000248 0.319087 16 6 0 -0.454902 -0.764739 -0.846426 17 6 0 -0.455027 0.765151 -0.846029 18 1 0 -2.196853 -0.000491 1.406474 19 1 0 -0.373920 -1.316335 -1.786806 20 1 0 -0.374252 1.317175 -1.786200 21 1 0 -3.398352 -0.000298 -0.017513 22 8 0 -1.706934 1.159038 -0.254052 23 8 0 -1.706661 -1.159137 -0.254582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345108 0.000000 3 C 2.396684 1.483981 0.000000 4 C 2.919469 2.539215 1.533617 0.000000 5 C 2.539214 2.919464 2.532850 1.543129 0.000000 6 C 1.483944 2.396636 2.633122 2.532790 1.533585 7 H 1.082236 2.150299 3.421116 3.978473 3.444908 8 H 2.150298 1.082233 2.223818 3.444898 3.978455 9 H 3.354322 2.181127 1.098161 2.206786 3.510006 10 H 3.441685 2.956969 2.192984 1.104725 2.185964 11 H 2.956986 3.441675 3.298577 2.185968 1.104727 12 H 2.181142 3.354305 3.730730 3.509972 2.206796 13 H 3.459035 3.881011 3.275267 2.186173 1.107292 14 H 3.881012 3.459049 2.159663 1.107291 2.186167 15 C 3.264796 3.264638 3.506763 4.627968 4.628123 16 C 2.559755 2.934194 2.677123 3.011387 2.590104 17 C 2.934344 2.559646 1.771672 2.589920 3.011562 18 H 2.903003 2.902845 3.582108 4.814407 4.814535 19 H 3.468982 3.946577 3.512414 3.470790 2.825525 20 H 3.946773 3.468997 2.324539 2.825455 3.471037 21 H 4.343928 4.343791 4.492738 5.601205 5.601357 22 O 3.432139 2.942862 2.638067 3.861058 4.299573 23 O 2.942872 3.431873 3.614223 4.299342 3.861142 6 7 8 9 10 6 C 0.000000 7 H 2.223802 0.000000 8 H 3.421073 2.566746 0.000000 9 H 3.730753 4.301201 2.471460 0.000000 10 H 3.298518 4.412548 3.681311 2.558193 0.000000 11 H 2.192978 3.681356 4.412511 4.204335 2.305723 12 H 1.098142 2.471521 4.301196 4.827918 4.204378 13 H 2.159638 4.318517 4.955792 4.183298 2.900462 14 H 3.275208 4.955798 4.318531 2.526442 1.761660 15 C 3.507091 3.564258 3.564019 4.018387 5.552968 16 C 1.772040 3.287337 3.838253 3.588299 4.066045 17 C 2.677449 3.838430 3.287167 2.343054 3.606226 18 H 3.582386 2.958468 2.958210 4.081186 5.598644 19 H 2.324714 4.151765 4.898516 4.392619 4.539591 20 H 3.512753 4.898725 4.151712 2.565435 3.812609 21 H 4.493046 4.562832 4.562621 4.895816 6.561219 22 O 3.614626 4.075086 3.264136 2.886648 4.767906 23 O 2.638306 3.264242 4.074784 4.418587 5.298842 11 12 13 14 15 11 H 0.000000 12 H 2.558357 0.000000 13 H 1.761661 2.526357 0.000000 14 H 2.900455 4.183200 2.302623 0.000000 15 C 5.553166 4.018680 4.995332 4.995126 0.000000 16 C 3.606487 2.343335 2.701645 3.289404 2.354970 17 C 4.066189 3.588536 3.289670 2.701427 2.354968 18 H 5.598815 4.081470 5.383342 5.383178 1.098550 19 H 3.812786 2.565545 2.490297 3.502002 3.175512 20 H 4.539794 4.392849 3.502350 2.490166 3.175458 21 H 6.561418 4.896070 5.845947 5.845737 1.098148 22 O 5.299058 4.418911 4.661415 4.048333 1.445654 23 O 4.768089 2.886874 4.048461 4.661117 1.445668 16 17 18 19 20 16 C 0.000000 17 C 1.529889 0.000000 18 H 2.948563 2.948548 0.000000 19 H 1.093220 2.285656 3.905325 0.000000 20 H 2.285617 1.093242 3.905290 2.633511 0.000000 21 H 3.152042 3.152065 1.863153 3.742932 3.742883 22 O 2.370529 1.439741 2.083716 3.202145 2.036794 23 O 1.439698 2.370502 2.083712 2.036816 3.202076 21 22 23 21 H 0.000000 22 O 2.064196 0.000000 23 O 2.064202 2.318175 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): 1.9949506 1.1153717 1.0207083 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 384.2335128879 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000197 0.000000 0.000131 Rot= 1.000000 0.000000 -0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.798558274724E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002092949 0.002063481 0.001571313 2 6 -0.002094489 -0.002059234 0.001567934 3 6 -0.043682879 -0.013290561 -0.033357083 4 6 -0.003029234 -0.000227057 -0.000331624 5 6 -0.003034182 0.000230842 -0.000332522 6 6 -0.043721275 0.013316703 -0.033374988 7 1 0.004242154 -0.000937993 0.000624775 8 1 0.004240696 0.000939555 0.000624697 9 1 -0.001199174 -0.000686520 -0.000772979 10 1 -0.001747007 0.000577367 0.002182640 11 1 -0.001747705 -0.000579134 0.002182585 12 1 -0.001202092 0.000687830 -0.000774392 13 1 0.001762530 0.000036372 0.000001346 14 1 0.001762785 -0.000035174 0.000001474 15 6 0.006293164 -0.000000458 -0.001864062 16 6 0.037609494 -0.012641442 0.034050685 17 6 0.037587284 0.012610224 0.034043365 18 1 0.000170358 0.000000001 -0.000086367 19 1 -0.001139104 0.002806731 -0.000321144 20 1 -0.001136689 -0.002807013 -0.000321515 21 1 0.000545429 0.000000134 -0.000329535 22 8 0.005810144 -0.002578109 -0.002493266 23 8 0.005802743 0.002573453 -0.002491337 ------------------------------------------------------------------- Cartesian Forces: Max 0.043721275 RMS 0.013257193 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 = 0.000013575 at pt 47 Maximum DWI gradient std dev = 0.004254444 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25785 NET REACTION COORDINATE UP TO THIS POINT = 2.57838 # 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 0.625783 -0.672262 1.472254 2 6 0 0.625551 0.671544 1.472535 3 6 0 0.878138 1.311983 0.150925 4 6 0 2.119722 0.771804 -0.578127 5 6 0 2.120021 -0.771141 -0.578424 6 6 0 0.878639 -1.312008 0.150399 7 1 0 0.329527 -1.288124 2.310679 8 1 0 0.329119 1.286953 2.311227 9 1 0 0.850851 2.411060 0.176151 10 1 0 3.052018 1.155740 -0.127876 11 1 0 3.052467 -1.154895 -0.128325 12 1 0 0.851506 -2.411085 0.174986 13 1 0 2.112696 -1.150794 -1.618402 14 1 0 2.112259 1.151846 -1.617961 15 6 0 -2.350767 -0.000249 0.318425 16 6 0 -0.442028 -0.768891 -0.834679 17 6 0 -0.442163 0.769292 -0.834286 18 1 0 -2.196064 -0.000491 1.406107 19 1 0 -0.377812 -1.304866 -1.787803 20 1 0 -0.378134 1.305703 -1.787199 21 1 0 -3.395946 -0.000298 -0.018948 22 8 0 -1.705269 1.158359 -0.254695 23 8 0 -1.704998 -1.158460 -0.255224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343806 0.000000 3 C 2.397253 1.490173 0.000000 4 C 2.919118 2.539255 1.537804 0.000000 5 C 2.539253 2.919112 2.532514 1.542945 0.000000 6 C 1.490138 2.397202 2.623991 2.532452 1.537774 7 H 1.081670 2.151840 3.424335 3.974080 3.438031 8 H 2.151839 1.081668 2.229115 3.438024 3.974062 9 H 3.352226 2.181121 1.099705 2.205930 3.508073 10 H 3.433457 2.946779 2.197248 1.104223 2.187346 11 H 2.946792 3.433446 3.300178 2.187351 1.104225 12 H 2.181138 3.352207 3.723241 3.508039 2.205941 13 H 3.462956 3.884122 3.274129 2.186002 1.107133 14 H 3.884123 3.462969 2.162788 1.107132 2.185996 15 C 3.262326 3.262168 3.489388 4.624407 4.624560 16 C 2.543914 2.921953 2.654108 3.000354 2.574833 17 C 2.922107 2.543813 1.734458 2.574661 3.000530 18 H 2.901460 2.901302 3.570544 4.812446 4.812572 19 H 3.469201 3.942427 3.490554 3.466057 2.826062 20 H 3.942617 3.469208 2.309671 2.825985 3.466294 21 H 4.341603 4.341466 4.474229 5.597447 5.597598 22 O 3.430354 2.941604 2.619564 3.858055 4.296582 23 O 2.941616 3.430091 3.597310 4.296356 3.858140 6 7 8 9 10 6 C 0.000000 7 H 2.229105 0.000000 8 H 3.424289 2.575077 0.000000 9 H 3.723261 4.302552 2.468678 0.000000 10 H 3.300120 4.396702 3.657953 2.552135 0.000000 11 H 2.197248 3.657991 4.396665 4.201886 2.310635 12 H 1.099687 2.468743 4.302546 4.822145 4.201931 13 H 2.162763 4.316971 4.956384 4.183237 2.902429 14 H 3.274063 4.956390 4.316985 2.528953 1.761680 15 C 3.489701 3.579339 3.579097 4.010612 5.543066 16 C 1.734796 3.279966 3.836390 3.578464 4.051189 17 C 2.654417 3.836570 3.279802 2.321265 3.585757 18 H 3.570809 2.975711 2.975450 4.075790 5.588590 19 H 2.309837 4.159106 4.900951 4.378907 4.535821 20 H 3.490871 4.901156 4.159045 2.566507 3.813369 21 H 4.474521 4.578734 4.578519 4.887535 6.551681 22 O 3.597694 4.087398 3.277076 2.878999 4.758978 23 O 2.619788 3.277188 4.087096 4.411341 5.291592 11 12 13 14 15 11 H 0.000000 12 H 2.552302 0.000000 13 H 1.761680 2.528869 0.000000 14 H 2.902423 4.183137 2.302640 0.000000 15 C 5.543260 4.010892 4.999756 4.999551 0.000000 16 C 3.586005 2.321520 2.699387 3.290462 2.358759 17 C 4.051334 3.578687 3.290725 2.699178 2.358751 18 H 5.588757 4.076064 5.388530 5.388368 1.098628 19 H 3.813550 2.566609 2.501013 3.502104 3.167140 20 H 4.536014 4.379121 3.502443 2.500874 3.167087 21 H 6.551876 4.887776 5.850387 5.850179 1.098281 22 O 5.291802 4.411650 4.665699 4.053647 1.444821 23 O 4.759158 2.879212 4.053776 4.665406 1.444834 16 17 18 19 20 16 C 0.000000 17 C 1.538182 0.000000 18 H 2.947575 2.947557 0.000000 19 H 1.095371 2.283739 3.899806 0.000000 20 H 2.283707 1.095391 3.899770 2.610569 0.000000 21 H 3.159396 3.159411 1.862927 3.733615 3.733569 22 O 2.376226 1.443169 2.083765 3.190617 2.032625 23 O 1.443130 2.376193 2.083761 2.032647 3.190551 21 22 23 21 H 0.000000 22 O 2.063117 0.000000 23 O 2.063122 2.316820 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): 2.0009265 1.1201193 1.0242149 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 384.6058603094 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000233 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=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880049184086E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001635219 0.001469349 0.000564261 2 6 -0.001636147 -0.001464162 0.000562792 3 6 -0.040398650 -0.011997804 -0.029814672 4 6 -0.003876492 -0.000239163 -0.000235620 5 6 -0.003882951 0.000242930 -0.000236877 6 6 -0.040443889 0.012025566 -0.029838177 7 1 0.004165649 -0.000867902 0.000464936 8 1 0.004164174 0.000869431 0.000465108 9 1 -0.001302995 -0.000626640 -0.000837141 10 1 -0.001853507 0.000529994 0.002259835 11 1 -0.001854632 -0.000531959 0.002260087 12 1 -0.001305858 0.000628137 -0.000838551 13 1 0.001741152 -0.000023903 0.000071853 14 1 0.001741196 0.000025125 0.000072012 15 6 0.006515025 -0.000000822 -0.001825480 16 6 0.033701016 -0.010352185 0.031053376 17 6 0.033674188 0.010319677 0.031040338 18 1 0.000195890 0.000000046 -0.000087455 19 1 -0.000690410 0.002580088 -0.000082513 20 1 -0.000688443 -0.002580613 -0.000083390 21 1 0.000569985 0.000000073 -0.000336240 22 8 0.006553935 -0.002478676 -0.002300407 23 8 0.006546984 0.002473412 -0.002298076 ------------------------------------------------------------------- Cartesian Forces: Max 0.040443889 RMS 0.012052129 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 = 0.000013904 at pt 47 Maximum DWI gradient std dev = 0.004572098 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25784 NET REACTION COORDINATE UP TO THIS POINT = 2.83622 # 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 0.625247 -0.671752 1.472273 2 6 0 0.625015 0.671035 1.472553 3 6 0 0.862800 1.307524 0.139784 4 6 0 2.117996 0.771702 -0.578183 5 6 0 2.118291 -0.771037 -0.578481 6 6 0 0.863282 -1.307537 0.139247 7 1 0 0.348826 -1.292435 2.313202 8 1 0 0.348412 1.291270 2.313751 9 1 0 0.844458 2.408161 0.172092 10 1 0 3.043295 1.158203 -0.116881 11 1 0 3.043738 -1.157367 -0.117327 12 1 0 0.845098 -2.408179 0.170921 13 1 0 2.120887 -1.151101 -1.618082 14 1 0 2.120449 1.152159 -1.617640 15 6 0 -2.348144 -0.000249 0.317713 16 6 0 -0.429451 -0.772588 -0.822997 17 6 0 -0.429598 0.772976 -0.822610 18 1 0 -2.195057 -0.000491 1.405696 19 1 0 -0.380215 -1.293173 -1.787903 20 1 0 -0.380530 1.294007 -1.787303 21 1 0 -3.393166 -0.000297 -0.020566 22 8 0 -1.703216 1.157648 -0.255345 23 8 0 -1.702947 -1.157750 -0.255874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342787 0.000000 3 C 2.397809 1.495973 0.000000 4 C 2.918258 2.538631 1.542108 0.000000 5 C 2.538627 2.918251 2.532307 1.542740 0.000000 6 C 1.495942 2.397754 2.615061 2.532242 1.542081 7 H 1.081119 2.153644 3.427492 3.968719 3.429969 8 H 2.153643 1.081117 2.234053 3.429965 3.968701 9 H 3.350281 2.181045 1.101264 2.205178 3.506182 10 H 3.423609 2.934572 2.200621 1.103794 2.188761 11 H 2.934578 3.423594 3.301255 2.188766 1.103795 12 H 2.181062 3.350260 3.715875 3.506147 2.205188 13 H 3.466556 3.887138 3.273791 2.185994 1.106899 14 H 3.887138 3.466568 2.166646 1.106898 2.185987 15 C 3.259597 3.259440 3.471612 4.620059 4.620208 16 C 2.528007 2.909553 2.631297 2.989022 2.559450 17 C 2.909712 2.527919 1.697714 2.559292 2.989200 18 H 2.899851 2.899694 3.558641 4.809832 4.809955 19 H 3.467833 3.936899 3.467663 3.459507 2.824511 20 H 3.937084 3.467835 2.293407 2.824430 3.459735 21 H 4.339016 4.338879 4.455261 5.592837 5.592984 22 O 3.428280 2.939912 2.600582 3.854197 4.292803 23 O 2.939927 3.428021 3.580109 4.292584 3.854281 6 7 8 9 10 6 C 0.000000 7 H 2.234048 0.000000 8 H 3.427442 2.583705 0.000000 9 H 3.715891 4.303999 2.465808 0.000000 10 H 3.301202 4.378480 3.631538 2.545739 0.000000 11 H 2.200629 3.631565 4.378441 4.199236 2.315570 12 H 1.101247 2.465875 4.303992 4.816340 4.199283 13 H 2.166621 4.314530 4.956426 4.183580 2.904708 14 H 3.273718 4.956430 4.314545 2.531568 1.761805 15 C 3.471903 3.595186 3.594941 4.001793 5.531590 16 C 1.698012 3.272873 3.834550 3.567942 4.035656 17 C 2.631586 3.834734 3.272719 2.299235 3.564749 18 H 3.558891 2.993999 2.993735 4.069648 5.576840 19 H 2.293556 4.165401 4.902429 4.363631 4.530119 20 H 3.467953 4.902630 4.165334 2.565378 3.811998 21 H 4.455533 4.595498 4.595279 4.878037 6.540598 22 O 3.580469 4.100148 3.290484 2.870040 4.748530 23 O 2.600786 3.290603 4.099847 4.403198 5.282970 11 12 13 14 15 11 H 0.000000 12 H 2.545905 0.000000 13 H 1.761805 2.531485 0.000000 14 H 2.904705 4.183476 2.303260 0.000000 15 C 5.531778 4.002058 5.004398 5.004194 0.000000 16 C 3.564978 2.299458 2.698084 3.292127 2.362014 17 C 4.035803 3.568151 3.292388 2.697886 2.361998 18 H 5.577000 4.069911 5.393932 5.393770 1.098700 19 H 3.812180 2.565467 2.510883 3.501708 3.158799 20 H 4.530305 4.363826 3.502038 2.510737 3.158749 21 H 6.540787 4.878262 5.855014 5.854806 1.098410 22 O 5.283172 4.403490 4.670239 4.059099 1.443971 23 O 4.748706 2.870237 4.059231 4.669951 1.443984 16 17 18 19 20 16 C 0.000000 17 C 1.545564 0.000000 18 H 2.946280 2.946259 0.000000 19 H 1.097486 2.281052 3.894066 0.000000 20 H 2.281029 1.097503 3.894031 2.587180 0.000000 21 H 3.166059 3.166064 1.862710 3.724631 3.724588 22 O 2.381285 1.446328 2.083807 3.178928 2.028543 23 O 1.446295 2.381242 2.083803 2.028564 3.178864 21 22 23 21 H 0.000000 22 O 2.062011 0.000000 23 O 2.062016 2.315398 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): 2.0071664 1.1252114 1.0279624 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 385.0133142279 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000272 0.000000 0.000198 Rot= 1.000000 0.000000 -0.000003 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.953114377338E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001120590 0.001006320 -0.000271406 2 6 -0.001120534 -0.001000252 -0.000270706 3 6 -0.035835825 -0.010172313 -0.025459781 4 6 -0.004610609 -0.000222520 -0.000055013 5 6 -0.004618818 0.000226293 -0.000056731 6 6 -0.035885899 0.010200847 -0.025487611 7 1 0.004006788 -0.000763606 0.000295743 8 1 0.004005366 0.000765044 0.000296224 9 1 -0.001356577 -0.000520260 -0.000854276 10 1 -0.001906596 0.000451286 0.002267191 11 1 -0.001908235 -0.000453418 0.002267788 12 1 -0.001359370 0.000521905 -0.000855693 13 1 0.001664242 -0.000084632 0.000153249 14 1 0.001664078 0.000085848 0.000153426 15 6 0.006609938 -0.000001268 -0.001742172 16 6 0.028698774 -0.007925993 0.027023772 17 6 0.028669443 0.007893518 0.027006277 18 1 0.000222199 0.000000089 -0.000086671 19 1 -0.000309471 0.002298165 0.000060370 20 1 -0.000307996 -0.002299010 0.000059084 21 1 0.000582570 -0.000000002 -0.000335181 22 8 0.007111705 -0.002293259 -0.002055349 23 8 0.007105417 0.002287216 -0.002052534 ------------------------------------------------------------------- Cartesian Forces: Max 0.035885899 RMS 0.010492046 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 = 0.000014711 at pt 47 Maximum DWI gradient std dev = 0.005755266 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25783 NET REACTION COORDINATE UP TO THIS POINT = 3.09405 # 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 0.624886 -0.671357 1.471932 2 6 0 0.624654 0.670644 1.472213 3 6 0 0.847304 1.303294 0.128990 4 6 0 2.115662 0.771596 -0.578139 5 6 0 2.115953 -0.770929 -0.578438 6 6 0 0.847763 -1.303295 0.128440 7 1 0 0.370208 -1.296937 2.315440 8 1 0 0.369787 1.295779 2.315992 9 1 0 0.836838 2.405369 0.167401 10 1 0 3.033067 1.160600 -0.104127 11 1 0 3.033500 -1.159777 -0.104569 12 1 0 0.837462 -2.405378 0.166221 13 1 0 2.129896 -1.151806 -1.617312 14 1 0 2.129457 1.152872 -1.616868 15 6 0 -2.345074 -0.000250 0.316933 16 6 0 -0.417333 -0.775767 -0.811494 17 6 0 -0.417493 0.776140 -0.811116 18 1 0 -2.193727 -0.000490 1.405223 19 1 0 -0.381214 -1.281061 -1.787401 20 1 0 -0.381522 1.281888 -1.786809 21 1 0 -3.389873 -0.000298 -0.022432 22 8 0 -1.700666 1.156902 -0.256009 23 8 0 -1.700399 -1.157007 -0.256536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342000 0.000000 3 C 2.398377 1.501356 0.000000 4 C 2.916730 2.537171 1.546436 0.000000 5 C 2.537166 2.916723 2.532257 1.542525 0.000000 6 C 1.501329 2.398320 2.606589 2.532191 1.546414 7 H 1.080610 2.155724 3.430654 3.962100 3.420356 8 H 2.155722 1.080609 2.238539 3.420357 3.962083 9 H 3.348577 2.181016 1.102794 2.204640 3.504466 10 H 3.411651 2.919822 2.202786 1.103469 2.190177 11 H 2.919817 3.411630 3.301624 2.190182 1.103470 12 H 2.181032 3.348554 3.708873 3.504430 2.204649 13 H 3.469771 3.890018 3.274466 2.186220 1.106581 14 H 3.890016 3.469783 2.171304 1.106580 2.186213 15 C 3.256542 3.256386 3.453379 4.614657 4.614801 16 C 2.512201 2.897095 2.608891 2.977390 2.543988 17 C 2.897258 2.512129 1.661747 2.543850 2.977568 18 H 2.898118 2.897961 3.546335 4.806316 4.806436 19 H 3.465145 3.930141 3.443937 3.451102 2.820934 20 H 3.930320 3.465146 2.276128 2.820852 3.451319 21 H 4.336096 4.335960 4.435758 5.587087 5.587229 22 O 3.425857 2.937739 2.581047 3.849231 4.288015 23 O 2.937755 3.425602 3.562654 4.287803 3.849314 6 7 8 9 10 6 C 0.000000 7 H 2.238542 0.000000 8 H 3.430602 2.592716 0.000000 9 H 3.708885 4.305681 2.462879 0.000000 10 H 3.301579 4.357133 3.601155 2.539016 0.000000 11 H 2.202803 3.601164 4.357091 4.196375 2.320377 12 H 1.102779 2.462948 4.305671 4.810748 4.196424 13 H 2.171281 4.310928 4.955758 4.184578 2.907348 14 H 3.274384 4.955760 4.310945 2.534409 1.762089 15 C 3.453644 3.612227 3.611979 3.991732 5.518085 16 C 1.661995 3.266428 3.833018 3.556798 4.019347 17 C 2.609154 3.833207 3.266288 2.277110 3.543164 18 H 3.546566 3.013806 3.013538 4.062596 5.562881 19 H 2.276252 4.171115 4.903259 4.346800 4.522437 20 H 3.444197 4.903457 4.171047 2.562332 3.808615 21 H 4.436002 4.613581 4.613359 4.867068 6.527520 22 O 3.562984 4.113659 3.304731 2.859522 4.736170 23 O 2.581227 3.304853 4.113360 4.394066 5.272593 11 12 13 14 15 11 H 0.000000 12 H 2.539180 0.000000 13 H 1.762088 2.534328 0.000000 14 H 2.907350 4.184471 2.304678 0.000000 15 C 5.518263 3.991978 5.009265 5.009061 0.000000 16 C 3.543368 2.277294 2.697985 3.294604 2.364521 17 C 4.019495 3.556987 3.294863 2.697798 2.364496 18 H 5.563031 4.062846 5.399533 5.399370 1.098763 19 H 3.808793 2.562401 2.520180 3.500939 3.150468 20 H 4.522614 4.346974 3.501259 2.520027 3.150420 21 H 6.527699 4.867275 5.859817 5.859609 1.098533 22 O 5.272785 4.394339 4.675092 4.064701 1.443096 23 O 4.736338 2.859701 4.064836 4.674808 1.443108 16 17 18 19 20 16 C 0.000000 17 C 1.551907 0.000000 18 H 2.944565 2.944541 0.000000 19 H 1.099555 2.277394 3.888177 0.000000 20 H 2.277382 1.099569 3.888143 2.562949 0.000000 21 H 3.171744 3.171737 1.862516 3.715845 3.715805 22 O 2.385523 1.449019 2.083833 3.166983 2.024627 23 O 1.448992 2.385469 2.083830 2.024645 3.166920 21 22 23 21 H 0.000000 22 O 2.060847 0.000000 23 O 2.060850 2.313910 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): 2.0136057 1.1307253 1.0320087 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 385.4590793816 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000317 0.000000 0.000237 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101554755096 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000526762 0.000644195 -0.000886381 2 6 -0.000525359 -0.000637331 -0.000883368 3 6 -0.029957144 -0.007811698 -0.020293431 4 6 -0.005165798 -0.000167471 0.000232769 5 6 -0.005175861 0.000171247 0.000230505 6 6 -0.030008372 0.007839438 -0.020323096 7 1 0.003747684 -0.000611424 0.000115113 8 1 0.003746417 0.000612721 0.000115952 9 1 -0.001346808 -0.000361210 -0.000815915 10 1 -0.001888520 0.000335578 0.002182070 11 1 -0.001890738 -0.000337811 0.002183010 12 1 -0.001349468 0.000362907 -0.000817316 13 1 0.001520691 -0.000140427 0.000247026 14 1 0.001520358 0.000141599 0.000247195 15 6 0.006533182 -0.000001798 -0.001600821 16 6 0.022608721 -0.005384830 0.021893118 17 6 0.022580462 0.005354436 0.021873662 18 1 0.000248952 0.000000124 -0.000082870 19 1 -0.000011856 0.001952927 0.000103003 20 1 -0.000010850 -0.001954094 0.000101432 21 1 0.000577019 -0.000000087 -0.000322148 22 8 0.007389764 -0.001999002 -0.001751440 23 8 0.007384287 0.001992011 -0.001748068 ------------------------------------------------------------------- Cartesian Forces: Max 0.030008372 RMS 0.008572542 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 = 0.000015706 at pt 47 Maximum DWI gradient std dev = 0.008573332 at pt 59 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25779 NET REACTION COORDINATE UP TO THIS POINT = 3.35184 # 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 0.624823 -0.671066 1.471181 2 6 0 0.624592 0.670357 1.471465 3 6 0 0.831679 1.299533 0.118705 4 6 0 2.112460 0.771502 -0.577876 5 6 0 2.112744 -0.770833 -0.578176 6 6 0 0.832108 -1.299518 0.118137 7 1 0 0.394730 -1.301662 2.317492 8 1 0 0.394301 1.300512 2.318050 9 1 0 0.827570 2.402898 0.161996 10 1 0 3.020820 1.162769 -0.088917 11 1 0 3.021237 -1.161962 -0.089351 12 1 0 0.828175 -2.402896 0.160807 13 1 0 2.140007 -1.153081 -1.615838 14 1 0 2.139565 1.154154 -1.615391 15 6 0 -2.341339 -0.000251 0.316062 16 6 0 -0.405977 -0.778285 -0.800424 17 6 0 -0.406153 0.778641 -0.800058 18 1 0 -2.191857 -0.000490 1.404663 19 1 0 -0.380865 -1.268222 -1.786687 20 1 0 -0.381167 1.269040 -1.786105 21 1 0 -3.385818 -0.000299 -0.024642 22 8 0 -1.697428 1.156132 -0.256690 23 8 0 -1.697163 -1.156240 -0.257216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341423 0.000000 3 C 2.399009 1.506223 0.000000 4 C 2.914223 2.534517 1.550625 0.000000 5 C 2.534507 2.914215 2.532427 1.542335 0.000000 6 C 1.506203 2.398951 2.599051 2.532362 1.550609 7 H 1.080202 2.158115 3.433920 3.953702 3.408554 8 H 2.158111 1.080202 2.242414 3.408564 3.953687 9 H 3.347286 2.181194 1.104222 2.204497 3.503155 10 H 3.396713 2.901580 2.203213 1.103308 2.191527 11 H 2.901558 3.396681 3.300970 2.191532 1.103308 12 H 2.181208 3.347261 3.702670 3.503118 2.204505 13 H 3.472435 3.892665 3.276534 2.186811 1.106164 14 H 3.892660 3.472447 2.176876 1.106163 2.186804 15 C 3.253061 3.252909 3.434593 4.607716 4.607853 16 C 2.496845 2.884808 2.587261 2.965450 2.528519 17 C 2.884976 2.496793 1.627169 2.528404 2.965627 18 H 2.896166 2.896011 3.533485 4.801413 4.801527 19 H 3.461460 3.922319 3.419670 3.440692 2.815312 20 H 3.922492 3.461464 2.258368 2.815233 3.440896 21 H 4.332743 4.332610 4.415586 5.579678 5.579813 22 O 3.423016 2.935008 2.560833 3.842700 4.281817 23 O 2.935025 3.422768 3.545022 4.281616 3.842778 6 7 8 9 10 6 C 0.000000 7 H 2.242425 0.000000 8 H 3.433868 2.602174 0.000000 9 H 3.702678 4.307816 2.459989 0.000000 10 H 3.300937 4.331347 3.565258 2.532040 0.000000 11 H 2.203238 3.565242 4.331299 4.193277 2.324730 12 H 1.104210 2.460058 4.307804 4.805794 4.193330 13 H 2.176858 4.305711 4.954097 4.186666 2.910408 14 H 3.276442 4.954095 4.305732 2.537676 1.762614 15 C 3.434826 3.631180 3.630932 3.980055 5.501760 16 C 1.627357 3.261358 3.832326 3.545112 4.002108 17 C 2.587492 3.832518 3.261238 2.255178 3.520996 18 H 3.533693 3.035908 3.035637 4.054309 5.545804 19 H 2.258458 4.176955 4.903890 4.328372 4.512604 20 H 3.419892 4.904084 4.176893 2.557690 3.803322 21 H 4.415796 4.633755 4.633532 4.854155 6.511672 22 O 3.545315 4.128473 3.320461 2.846987 4.721234 23 O 2.560982 3.320586 4.128177 4.383774 5.259799 11 12 13 14 15 11 H 0.000000 12 H 2.532196 0.000000 13 H 1.762613 2.537599 0.000000 14 H 2.910419 4.186554 2.307235 0.000000 15 C 5.501922 3.980279 5.014351 5.014146 0.000000 16 C 3.521168 2.255317 2.699520 3.298224 2.365904 17 C 4.002255 3.545279 3.298481 2.699345 2.365870 18 H 5.545939 4.054544 5.405269 5.405104 1.098816 19 H 3.803489 2.557732 2.529277 3.499974 3.142095 20 H 4.512770 4.328520 3.500283 2.529117 3.142050 21 H 6.511836 4.854339 5.864773 5.864564 1.098643 22 O 5.259977 4.384022 4.680347 4.070453 1.442181 23 O 4.721388 2.847143 4.070594 4.680069 1.442193 16 17 18 19 20 16 C 0.000000 17 C 1.556927 0.000000 18 H 2.942234 2.942206 0.000000 19 H 1.101537 2.272384 3.882209 0.000000 20 H 2.272383 1.101547 3.882177 2.537262 0.000000 21 H 3.175933 3.175913 1.862380 3.707044 3.707007 22 O 2.388611 1.450909 2.083825 3.154635 2.020990 23 O 1.450891 2.388545 2.083824 2.021005 3.154573 21 22 23 21 H 0.000000 22 O 2.059573 0.000000 23 O 2.059575 2.312372 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): 2.0201177 1.1367972 1.0364524 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 385.9481962887 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000376 0.000000 0.000288 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106519823221 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175427 0.000355784 -0.001204782 2 6 0.000178492 -0.000348288 -0.001199565 3 6 -0.022833469 -0.004983984 -0.014421532 4 6 -0.005437294 -0.000058739 0.000661038 5 6 -0.005448997 0.000062445 0.000658215 6 6 -0.022880067 0.005008463 -0.014449003 7 1 0.003357154 -0.000386971 -0.000087191 8 1 0.003356188 0.000388099 -0.000085991 9 1 -0.001255089 -0.000144624 -0.000710667 10 1 -0.001772021 0.000175070 0.001966320 11 1 -0.001774826 -0.000177267 0.001967507 12 1 -0.001257479 0.000146187 -0.000711979 13 1 0.001292492 -0.000181757 0.000356989 14 1 0.001292083 0.000182831 0.000357103 15 6 0.006205256 -0.000002376 -0.001377006 16 6 0.015578529 -0.002821536 0.015669544 17 6 0.015556522 0.002796224 0.015651908 18 1 0.000275011 0.000000136 -0.000073848 19 1 0.000188389 0.001519827 0.000036766 20 1 0.000189054 -0.001521267 0.000035308 21 1 0.000542067 -0.000000171 -0.000289168 22 8 0.007238628 -0.001560138 -0.001376967 23 8 0.007233951 0.001552051 -0.001372999 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880067 RMS 0.006335536 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 = 0.000016361 at pt 71 Maximum DWI gradient std dev = 0.015481985 at pt 59 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 = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 3.60948 # 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 0.625383 -0.670903 1.469930 2 6 0 0.625156 0.670201 1.470218 3 6 0 0.816055 1.296762 0.109339 4 6 0 2.107868 0.771465 -0.577088 5 6 0 2.108143 -0.770793 -0.577391 6 6 0 0.816448 -1.296729 0.108750 7 1 0 0.424281 -1.306543 2.319641 8 1 0 0.423845 1.305401 2.320210 9 1 0 0.815841 2.401180 0.155794 10 1 0 3.005699 1.164298 -0.070005 11 1 0 3.006091 -1.163512 -0.070426 12 1 0 0.816423 -2.401164 0.154592 13 1 0 2.151659 -1.155234 -1.613124 14 1 0 2.151214 1.156318 -1.612675 15 6 0 -2.336527 -0.000253 0.315072 16 6 0 -0.396067 -0.779848 -0.790494 17 6 0 -0.396257 0.780186 -0.790140 18 1 0 -2.188957 -0.000488 1.403969 19 1 0 -0.379307 -1.254219 -1.786531 20 1 0 -0.379603 1.255022 -1.785963 21 1 0 -3.380541 -0.000300 -0.027324 22 8 0 -1.693163 1.155388 -0.257389 23 8 0 -1.692900 -1.155502 -0.257912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341104 0.000000 3 C 2.399847 1.510302 0.000000 4 C 2.910064 2.529853 1.554317 0.000000 5 C 2.529837 2.910055 2.532958 1.542259 0.000000 6 C 1.510289 2.399792 2.593491 2.532897 1.554307 7 H 1.080042 2.160877 3.437458 3.942541 3.393407 8 H 2.160873 1.080042 2.245407 3.393429 3.942529 9 H 3.346778 2.181825 1.105394 2.205090 3.502716 10 H 3.377168 2.878090 2.200966 1.103427 2.192630 11 H 2.878042 3.377120 3.298715 2.192636 1.103428 12 H 2.181837 3.346751 3.698203 3.502680 2.205096 13 H 3.474092 3.894794 3.280702 2.188026 1.105636 14 H 3.894785 3.474103 2.183508 1.105635 2.188019 15 C 3.249058 3.248913 3.415164 4.598276 4.598403 16 C 2.482890 2.873388 2.567343 2.953270 2.513276 17 C 2.873556 2.482862 1.595498 2.513187 2.953442 18 H 2.893841 2.893690 3.519804 4.794080 4.794186 19 H 3.457484 3.913918 3.395691 3.428147 2.807690 20 H 3.914080 3.457495 2.241319 2.807618 3.428331 21 H 4.328846 4.328720 4.394595 5.569605 5.569729 22 O 3.419740 2.931661 2.539813 3.833724 4.273465 23 O 2.931674 3.419505 3.527511 4.273280 3.833796 6 7 8 9 10 6 C 0.000000 7 H 2.245424 0.000000 8 H 3.437407 2.611944 0.000000 9 H 3.698208 4.310773 2.457456 0.000000 10 H 3.298700 4.298742 3.521222 2.525142 0.000000 11 H 2.200996 3.521168 4.298682 4.189917 2.327810 12 H 1.105387 2.457521 4.310759 4.802344 4.189975 13 H 2.183497 4.298066 4.950877 4.190652 2.913903 14 H 3.280601 4.950868 4.298094 2.541728 1.763531 15 C 3.415358 3.653320 3.653076 3.966065 5.481226 16 C 1.595619 3.259343 3.833667 3.533146 3.983820 17 C 2.567535 3.833858 3.259248 2.234188 3.498492 18 H 3.519984 3.061576 3.061303 4.044102 5.523927 19 H 2.241368 4.184392 4.905306 4.308473 4.500439 20 H 3.395867 4.905490 4.184343 2.552094 3.796448 21 H 4.394766 4.657380 4.657159 4.838415 6.491701 22 O 3.527759 4.145571 3.338898 2.831575 4.702605 23 O 2.539925 3.339020 4.145283 4.372062 5.243436 11 12 13 14 15 11 H 0.000000 12 H 2.525284 0.000000 13 H 1.763530 2.541656 0.000000 14 H 2.913925 4.190534 2.311552 0.000000 15 C 5.481363 3.966260 5.019535 5.019331 0.000000 16 C 3.498624 2.234275 2.703431 3.303538 2.365466 17 C 3.983959 3.533285 3.303790 2.703266 2.365423 18 H 5.524037 4.044316 5.410844 5.410677 1.098851 19 H 3.796599 2.552100 2.538830 3.499207 3.133668 20 H 4.500589 4.308588 3.499500 2.538662 3.133627 21 H 6.491840 4.838569 5.869742 5.869533 1.098727 22 O 5.243591 4.372278 4.686112 4.076277 1.441227 23 O 4.702737 2.831702 4.076425 4.685841 1.441238 16 17 18 19 20 16 C 0.000000 17 C 1.560034 0.000000 18 H 2.938967 2.938935 0.000000 19 H 1.103357 2.265366 3.876333 0.000000 20 H 2.265376 1.103363 3.876304 2.509241 0.000000 21 H 3.177611 3.177578 1.862384 3.697908 3.697874 22 O 2.389937 1.451401 2.083740 3.141767 2.017896 23 O 1.451391 2.389862 2.083741 2.017907 3.141706 21 22 23 21 H 0.000000 22 O 2.058104 0.000000 23 O 2.058104 2.310891 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): 2.0263294 1.1436440 1.0414448 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 386.4837460361 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000455 0.000000 0.000364 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110043923475 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007615 0.000155579 -0.001087560 2 6 0.001012467 -0.000147795 -0.001080811 3 6 -0.014920435 -0.001986239 -0.008298288 4 6 -0.005227318 0.000123972 0.001268793 5 6 -0.005239770 -0.000120588 0.001265588 6 6 -0.014955132 0.002004254 -0.008318496 7 1 0.002783120 -0.000043426 -0.000348486 8 1 0.002782685 0.000044399 -0.000347075 9 1 -0.001052580 0.000132834 -0.000523996 10 1 -0.001513574 -0.000036891 0.001552655 11 1 -0.001516797 0.000034997 0.001553804 12 1 -0.001054427 -0.000131710 -0.000525050 13 1 0.000949852 -0.000188872 0.000492685 14 1 0.000949552 0.000189762 0.000492687 15 6 0.005484223 -0.000002860 -0.001029466 16 6 0.008204866 -0.000540278 0.008648621 17 6 0.008194912 0.000523614 0.008637725 18 1 0.000295911 0.000000100 -0.000054795 19 1 0.000284507 0.000953963 -0.000122864 20 1 0.000285027 -0.000955371 -0.000123820 21 1 0.000454811 -0.000000230 -0.000219985 22 8 0.006397300 -0.000930050 -0.000918175 23 8 0.006393184 0.000920836 -0.000913692 ------------------------------------------------------------------- Cartesian Forces: Max 0.014955132 RMS 0.003971298 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 = 0.000015102 at pt 71 Maximum DWI gradient std dev = 0.035450892 at pt 30 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 = 0.25702 NET REACTION COORDINATE UP TO THIS POINT = 3.86650 # 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 0.627431 -0.670890 1.468165 2 6 0 0.627212 0.670199 1.468462 3 6 0 0.801024 1.296184 0.101954 4 6 0 2.100960 0.771625 -0.574951 5 6 0 2.101217 -0.770948 -0.575258 6 6 0 0.801380 -1.296132 0.101343 7 1 0 0.460216 -1.310619 2.322310 8 1 0 0.459780 1.309486 2.322898 9 1 0 0.800562 2.401277 0.149191 10 1 0 2.987127 1.164012 -0.046368 11 1 0 2.987479 -1.163256 -0.046771 12 1 0 0.801116 -2.401246 0.147976 13 1 0 2.164559 -1.158653 -1.608061 14 1 0 2.164112 1.159751 -1.607608 15 6 0 -2.329951 -0.000257 0.314029 16 6 0 -0.389135 -0.780010 -0.783814 17 6 0 -0.389331 0.780331 -0.783468 18 1 0 -2.183857 -0.000488 1.403134 19 1 0 -0.376727 -1.239673 -1.788218 20 1 0 -0.377012 1.240457 -1.787664 21 1 0 -3.373393 -0.000304 -0.030257 22 8 0 -1.687421 1.154894 -0.258059 23 8 0 -1.687163 -1.155018 -0.258578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341089 0.000000 3 C 2.401259 1.513081 0.000000 4 C 2.902836 2.521460 1.556661 0.000000 5 C 2.521435 2.902824 2.534197 1.542573 0.000000 6 C 1.513073 2.401209 2.592316 2.534146 1.556657 7 H 1.080175 2.163466 3.441156 3.927073 3.373429 8 H 2.163461 1.080176 2.247046 3.373469 3.927063 9 H 3.347816 2.183382 1.106102 2.207076 3.504218 10 H 3.350946 2.847413 2.195112 1.103929 2.192859 11 H 2.847329 3.350873 3.294169 2.192864 1.103931 12 H 2.183392 3.347791 3.697717 3.504187 2.207080 13 H 3.473304 3.895271 3.287796 2.190282 1.104993 14 H 3.895255 3.473318 2.190714 1.104994 2.190275 15 C 3.244670 3.244540 3.395400 4.584654 4.584762 16 C 2.473201 2.865103 2.551793 2.941388 2.499086 17 C 2.865257 2.473192 1.570676 2.499020 2.941539 18 H 2.890849 2.890708 3.504845 4.782115 4.782207 19 H 3.454834 3.906593 3.374969 3.414128 2.798425 20 H 3.906735 3.454855 2.227450 2.798361 3.414279 21 H 4.324528 4.324415 4.373113 5.555276 5.555382 22 O 3.416413 2.928025 2.518319 3.820883 4.261838 23 O 2.928031 3.416199 3.511331 4.261680 3.820945 6 7 8 9 10 6 C 0.000000 7 H 2.247064 0.000000 8 H 3.441110 2.620105 0.000000 9 H 3.697719 4.314679 2.456245 0.000000 10 H 3.294178 4.256725 3.467285 2.519948 0.000000 11 H 2.195136 3.467177 4.256647 4.186515 2.327267 12 H 1.106098 2.456300 4.314665 4.802524 4.186583 13 H 2.190712 4.286688 4.944736 4.197800 2.917238 14 H 3.287691 4.944719 4.286729 2.546959 1.764891 15 C 3.395550 3.679032 3.678802 3.949006 5.454973 16 C 1.570736 3.263579 3.839050 3.522281 3.965122 17 C 2.551937 3.839227 3.263511 2.216566 3.477211 18 H 3.504996 3.090704 3.090439 4.030831 5.495106 19 H 2.227457 4.195467 4.909096 4.289065 4.486341 20 H 3.375091 4.909260 4.195439 2.546683 3.788851 21 H 4.373239 4.684875 4.684667 4.818889 6.466228 22 O 3.511529 4.165262 3.360909 2.812362 4.679348 23 O 2.518393 3.361017 4.164992 4.359161 5.222252 11 12 13 14 15 11 H 0.000000 12 H 2.520066 0.000000 13 H 1.764893 2.546896 0.000000 14 H 2.917277 4.197682 2.318404 0.000000 15 C 5.455072 3.949165 5.023637 5.023436 0.000000 16 C 3.477302 2.216605 2.710001 3.310647 2.362211 17 C 3.965236 3.522384 3.310886 2.709841 2.362166 18 H 5.495177 4.031021 5.414551 5.414384 1.098859 19 H 3.788979 2.546648 2.548952 3.499389 3.125808 20 H 4.486463 4.289137 3.499653 2.548774 3.125773 21 H 6.466330 4.819006 5.873682 5.873476 1.098774 22 O 5.222371 4.359337 4.691775 4.081129 1.440314 23 O 4.679445 2.812455 4.081283 4.691519 1.440322 16 17 18 19 20 16 C 0.000000 17 C 1.560342 0.000000 18 H 2.934522 2.934490 0.000000 19 H 1.104659 2.256124 3.871178 0.000000 20 H 2.256136 1.104662 3.871153 2.480130 0.000000 21 H 3.175151 3.175113 1.862687 3.688694 3.688667 22 O 2.388686 1.449618 2.083487 3.129418 2.015982 23 O 1.449613 2.388609 2.083490 2.015987 3.129361 21 22 23 21 H 0.000000 22 O 2.056423 0.000000 23 O 2.056421 2.309912 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): 2.0310216 1.1514376 1.0470763 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 387.0443182977 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000524 0.000000 0.000483 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112144553670 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001819683 0.000015813 -0.000499174 2 6 0.001825845 -0.000008373 -0.000492598 3 6 -0.007694961 0.000253998 -0.003183416 4 6 -0.004226438 0.000358611 0.001967239 5 6 -0.004237430 -0.000356104 0.001964177 6 6 -0.007713828 -0.000244409 -0.003193676 7 1 0.002000129 0.000370795 -0.000643489 8 1 0.002000502 -0.000370039 -0.000642485 9 1 -0.000722232 0.000391988 -0.000262353 10 1 -0.001062353 -0.000245750 0.000900981 11 1 -0.001065337 0.000244557 0.000901517 12 1 -0.000723196 -0.000391500 -0.000262904 13 1 0.000490925 -0.000124844 0.000635435 14 1 0.000491034 0.000125422 0.000635338 15 6 0.004180586 -0.000002839 -0.000520842 16 6 0.002262053 0.000719617 0.002201614 17 6 0.002264344 -0.000725987 0.002199102 18 1 0.000300222 -0.000000015 -0.000019269 19 1 0.000260970 0.000227283 -0.000389127 20 1 0.000261647 -0.000228147 -0.000388628 21 1 0.000291695 -0.000000211 -0.000090687 22 8 0.004500154 -0.000142018 -0.000410645 23 8 0.004495984 0.000132152 -0.000406109 ------------------------------------------------------------------- Cartesian Forces: Max 0.007713828 RMS 0.002037044 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 = 0.000006959 at pt 78 Maximum DWI gradient std dev = 0.088003392 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627446 -0.670415 1.468173 2 6 0 0.627227 0.669724 1.468471 3 6 0 0.800427 1.296052 0.101373 4 6 0 2.100816 0.771682 -0.574847 5 6 0 2.101073 -0.771006 -0.575154 6 6 0 0.800784 -1.295999 0.100762 7 1 0 0.455377 -1.308670 2.319292 8 1 0 0.454943 1.307535 2.319881 9 1 0 0.801270 2.402095 0.149742 10 1 0 2.987961 1.163084 -0.049018 11 1 0 2.988311 -1.162327 -0.049421 12 1 0 0.801830 -2.402066 0.148529 13 1 0 2.162225 -1.158797 -1.607479 14 1 0 2.161778 1.159893 -1.607026 15 6 0 -2.329762 -0.000257 0.314066 16 6 0 -0.388393 -0.780237 -0.783162 17 6 0 -0.388588 0.780559 -0.782816 18 1 0 -2.183707 -0.000488 1.403236 19 1 0 -0.373781 -1.243163 -1.785666 20 1 0 -0.374068 1.243948 -1.785111 21 1 0 -3.373569 -0.000304 -0.029638 22 8 0 -1.687336 1.154849 -0.258076 23 8 0 -1.687078 -1.154972 -0.258595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340139 0.000000 3 C 2.401053 1.513685 0.000000 4 C 2.902481 2.521311 1.556678 0.000000 5 C 2.521286 2.902469 2.534185 1.542688 0.000000 6 C 1.513676 2.401003 2.592051 2.534135 1.556673 7 H 1.077674 2.160433 3.438429 3.925733 3.372716 8 H 2.160428 1.077675 2.245277 3.372757 3.925724 9 H 3.347954 2.184135 1.107101 2.207282 3.504787 10 H 3.351958 2.849429 2.196725 1.103050 2.191825 11 H 2.849343 3.351884 3.294419 2.191829 1.103050 12 H 2.184144 3.347929 3.698418 3.504756 2.207285 13 H 3.471844 3.893736 3.286480 2.190171 1.104453 14 H 3.893720 3.471858 2.188708 1.104454 2.190164 15 C 3.244404 3.244274 3.394664 4.584330 4.584437 16 C 2.472347 2.864215 2.550818 2.940750 2.498158 17 C 2.864368 2.472339 1.568847 2.498092 2.940899 18 H 2.890606 2.890466 3.504414 4.781861 4.781952 19 H 3.452241 3.905198 3.374507 3.413110 2.795206 20 H 3.905339 3.452264 2.222831 2.795143 3.413262 21 H 4.324420 4.324308 4.372636 5.555367 5.555472 22 O 3.416100 2.928057 2.517560 3.820636 4.261631 23 O 2.928062 3.415887 3.510667 4.261473 3.820697 6 7 8 9 10 6 C 0.000000 7 H 2.245293 0.000000 8 H 3.438384 2.616205 0.000000 9 H 3.698419 4.312351 2.455099 0.000000 10 H 3.294430 4.258221 3.471129 2.521165 0.000000 11 H 2.196747 3.471019 4.258141 4.186636 2.325411 12 H 1.107098 2.455148 4.312335 4.804161 4.186704 13 H 2.188706 4.284311 4.941838 4.197615 2.915780 14 H 3.286374 4.941820 4.284354 2.545640 1.763513 15 C 3.394815 3.672856 3.672628 3.949894 5.455582 16 C 1.568909 3.258283 3.833912 3.523187 3.964244 17 C 2.550963 3.834088 3.258217 2.216937 3.476474 18 H 3.504565 3.084682 3.084418 4.031593 5.496280 19 H 2.222838 4.188374 4.903913 4.291207 4.484115 20 H 3.374630 4.904076 4.188349 2.542908 3.784679 21 H 4.372763 4.678687 4.678481 4.820060 6.467064 22 O 3.510864 4.159684 3.355374 2.813379 4.679976 23 O 2.517635 3.355478 4.159415 4.360200 5.222385 11 12 13 14 15 11 H 0.000000 12 H 2.521277 0.000000 13 H 1.763513 2.545576 0.000000 14 H 2.915819 4.197497 2.318690 0.000000 15 C 5.455679 3.950058 5.021204 5.021003 0.000000 16 C 3.476564 2.216982 2.707112 3.308509 2.362455 17 C 3.964356 3.523294 3.308748 2.706950 2.362410 18 H 5.496349 4.031786 5.412320 5.412153 1.098919 19 H 3.784805 2.542878 2.543658 3.497950 3.127227 20 H 4.484236 4.291284 3.498216 2.543480 3.127192 21 H 6.467164 4.820183 5.871686 5.871480 1.098938 22 O 5.222501 4.360380 4.689665 4.078648 1.440252 23 O 4.680072 2.813478 4.078803 4.689409 1.440261 16 17 18 19 20 16 C 0.000000 17 C 1.560796 0.000000 18 H 2.934535 2.934503 0.000000 19 H 1.104323 2.258623 3.871585 0.000000 20 H 2.258636 1.104326 3.871559 2.487111 0.000000 21 H 3.176062 3.176025 1.862498 3.691485 3.691458 22 O 2.389043 1.449894 2.083541 3.131999 2.016048 23 O 1.449890 2.388968 2.083544 2.016054 3.131943 21 22 23 21 H 0.000000 22 O 2.056683 0.000000 23 O 2.056680 2.309821 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): 2.0316956 1.1518831 1.0472863 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 387.0940057826 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000062 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112117531276 A.U. after 9 cycles NFock= 8 Conv=0.69D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001634421 -0.000735326 -0.001620738 2 6 0.001640289 0.000743251 -0.001614061 3 6 -0.006750063 0.000741367 -0.002105152 4 6 -0.004583831 0.000156695 0.001731802 5 6 -0.004594918 -0.000153960 0.001728845 6 6 -0.006769570 -0.000732187 -0.002116443 7 1 0.002028448 -0.000472961 0.000441100 8 1 0.002028554 0.000473318 0.000442193 9 1 -0.000798209 -0.000061914 -0.000306716 10 1 -0.000897052 -0.000004310 0.001236189 11 1 -0.000899366 0.000002852 0.001236915 12 1 -0.000799704 0.000063023 -0.000307369 13 1 0.000640911 -0.000169328 0.000265110 14 1 0.000641092 0.000170136 0.000265219 15 6 0.004129123 -0.000002804 -0.000492779 16 6 0.001750203 0.000901296 0.001910496 17 6 0.001751328 -0.000908524 0.001907290 18 1 0.000317458 -0.000000020 -0.000041637 19 1 -0.000012224 0.000476486 -0.000758538 20 1 -0.000011369 -0.000477314 -0.000758086 21 1 0.000386935 -0.000000165 -0.000113437 22 8 0.004585731 -0.000187686 -0.000467303 23 8 0.004581813 0.000178075 -0.000462902 ------------------------------------------------------------------- Cartesian Forces: Max 0.006769570 RMS 0.001919419 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000239821 Magnitude of corrector gradient = 0.0172894753 Magnitude of analytic gradient = 0.0159438896 Magnitude of difference = 0.0041020321 Angle between gradients (degrees)= 13.4030 Pt 16 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011493 at pt 35 Maximum DWI gradient std dev = 0.067967964 at pt 61 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627453 -0.670993 1.467990 2 6 0 0.627234 0.670302 1.468287 3 6 0 0.801418 1.296219 0.102281 4 6 0 2.100928 0.771652 -0.574897 5 6 0 2.101185 -0.770976 -0.575203 6 6 0 0.801776 -1.296167 0.101671 7 1 0 0.461003 -1.310667 2.321239 8 1 0 0.460566 1.309533 2.321828 9 1 0 0.800899 2.401660 0.149321 10 1 0 2.987112 1.163760 -0.047317 11 1 0 2.987462 -1.163004 -0.047721 12 1 0 0.801456 -2.401629 0.148107 13 1 0 2.163862 -1.158654 -1.607515 14 1 0 2.163416 1.159751 -1.607063 15 6 0 -2.329883 -0.000257 0.314087 16 6 0 -0.389425 -0.779803 -0.783839 17 6 0 -0.389620 0.780125 -0.783493 18 1 0 -2.183727 -0.000488 1.403209 19 1 0 -0.376945 -1.240784 -1.789504 20 1 0 -0.377228 1.241570 -1.788945 21 1 0 -3.373470 -0.000304 -0.029919 22 8 0 -1.687450 1.154861 -0.258056 23 8 0 -1.687192 -1.154985 -0.258575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341295 0.000000 3 C 2.401114 1.512642 0.000000 4 C 2.902712 2.521239 1.556427 0.000000 5 C 2.521214 2.902700 2.534102 1.542628 0.000000 6 C 1.512633 2.401064 2.592386 2.534052 1.556422 7 H 1.079316 2.163192 3.440278 3.925941 3.372068 8 H 2.163186 1.079317 2.245606 3.372108 3.925932 9 H 3.348159 2.183445 1.106441 2.207145 3.504468 10 H 3.351188 2.847733 2.194808 1.103364 2.192427 11 H 2.847647 3.351115 3.293792 2.192430 1.103363 12 H 2.183454 3.348133 3.698132 3.504437 2.207148 13 H 3.472333 3.894467 3.287257 2.190056 1.104487 14 H 3.894452 3.472348 2.189868 1.104488 2.190049 15 C 3.244567 3.244436 3.395697 4.584563 4.584671 16 C 2.473179 2.865043 2.552094 2.941518 2.499349 17 C 2.865197 2.473170 1.571471 2.499282 2.941668 18 H 2.890763 2.890622 3.504990 4.781984 4.782075 19 H 3.456116 3.908174 3.376947 3.415409 2.799352 20 H 3.908312 3.456133 2.229110 2.799284 3.415559 21 H 4.324458 4.324345 4.373572 5.555353 5.555458 22 O 3.416395 2.927938 2.518787 3.820870 4.261829 23 O 2.927944 3.416181 3.511666 4.261671 3.820932 6 7 8 9 10 6 C 0.000000 7 H 2.245622 0.000000 8 H 3.440232 2.620201 0.000000 9 H 3.698134 4.314410 2.455271 0.000000 10 H 3.293803 4.256064 3.466631 2.520038 0.000000 11 H 2.194829 3.466522 4.255984 4.186491 2.326764 12 H 1.106437 2.455323 4.314394 4.803289 4.186560 13 H 2.189865 4.284618 4.942965 4.197615 2.916430 14 H 3.287152 4.942948 4.284661 2.546307 1.763888 15 C 3.395849 3.678978 3.678747 3.949449 5.454904 16 C 1.571534 3.262906 3.838356 3.522693 3.964960 17 C 2.552240 3.838533 3.262838 2.217398 3.477276 18 H 3.505141 3.090946 3.090680 4.031196 5.495187 19 H 2.229123 4.195861 4.910050 4.291125 4.487084 20 H 3.377068 4.910210 4.195828 2.547679 3.789209 21 H 4.373700 4.684888 4.684679 4.819431 6.466247 22 O 3.511864 4.165027 3.360610 2.812889 4.679319 23 O 2.518863 3.360717 4.164756 4.359667 5.222100 11 12 13 14 15 11 H 0.000000 12 H 2.520152 0.000000 13 H 1.763886 2.546242 0.000000 14 H 2.916468 4.197497 2.318404 0.000000 15 C 5.455001 3.949610 5.022766 5.022566 0.000000 16 C 3.477367 2.217440 2.709474 3.310070 2.361886 17 C 3.965072 3.522797 3.310309 2.709313 2.361842 18 H 5.495256 4.031387 5.413626 5.413460 1.098885 19 H 3.789339 2.547651 2.548640 3.499898 3.126974 20 H 4.487201 4.291196 3.500161 2.548460 3.126937 21 H 6.466347 4.819550 5.873043 5.872837 1.098824 22 O 5.222216 4.359845 4.691055 4.080321 1.440266 23 O 4.679414 2.812984 4.080475 4.690800 1.440274 16 17 18 19 20 16 C 0.000000 17 C 1.559928 0.000000 18 H 2.934285 2.934254 0.000000 19 H 1.106354 2.257496 3.872494 0.000000 20 H 2.257506 1.106354 3.872466 2.482353 0.000000 21 H 3.174986 3.174949 1.862617 3.689727 3.689700 22 O 2.388355 1.449439 2.083489 3.130794 2.016884 23 O 1.449435 2.388280 2.083492 2.016891 3.130737 21 22 23 21 H 0.000000 22 O 2.056481 0.000000 23 O 2.056478 2.309846 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): 2.0311049 1.1514398 1.0470355 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 387.0433011995 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000098 0.000000 -0.000022 Rot= 1.000000 0.000000 -0.000038 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112128920654 A.U. after 9 cycles NFock= 8 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001927438 0.000441773 -0.000614257 2 6 0.001933596 -0.000434315 -0.000608411 3 6 -0.008058960 0.000376080 -0.003577985 4 6 -0.004372805 0.000213699 0.001983393 5 6 -0.004384233 -0.000210841 0.001980418 6 6 -0.008079261 -0.000365838 -0.003589837 7 1 0.001891381 0.000168775 -0.000248528 8 1 0.001891712 -0.000168018 -0.000247476 9 1 -0.000739237 0.000214075 -0.000276371 10 1 -0.000842615 -0.000139846 0.001070300 11 1 -0.000844621 0.000138348 0.001071244 12 1 -0.000740384 -0.000213701 -0.000276941 13 1 0.000522309 -0.000192116 0.000358618 14 1 0.000522411 0.000192751 0.000358968 15 6 0.004072198 -0.000002827 -0.000455820 16 6 0.002574568 0.000210847 0.001661648 17 6 0.002575685 -0.000218495 0.001660030 18 1 0.000306631 -0.000000002 -0.000026398 19 1 0.000263696 0.000601417 0.000367369 20 1 0.000264324 -0.000602002 0.000365936 21 1 0.000316683 -0.000000180 -0.000095247 22 8 0.004501594 -0.000106491 -0.000432466 23 8 0.004497887 0.000096908 -0.000428185 ------------------------------------------------------------------- Cartesian Forces: Max 0.008079261 RMS 0.002092955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000378008 Magnitude of corrector gradient = 0.0161122498 Magnitude of analytic gradient = 0.0173853897 Magnitude of difference = 0.0049006950 Angle between gradients (degrees)= 16.2553 Pt 16 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007169 at pt 16 Maximum DWI gradient std dev = 0.098543977 at pt 61 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627412 -0.670310 1.468192 2 6 0 0.627193 0.669619 1.468489 3 6 0 0.800369 1.295989 0.101326 4 6 0 2.100856 0.771682 -0.574853 5 6 0 2.101113 -0.771005 -0.575160 6 6 0 0.800726 -1.295937 0.100715 7 1 0 0.455450 -1.308633 2.319112 8 1 0 0.455016 1.307498 2.319702 9 1 0 0.801216 2.402081 0.149679 10 1 0 2.988129 1.163058 -0.049095 11 1 0 2.988479 -1.162300 -0.049497 12 1 0 0.801776 -2.402052 0.148466 13 1 0 2.162168 -1.158826 -1.607516 14 1 0 2.161720 1.159922 -1.607063 15 6 0 -2.329803 -0.000257 0.314059 16 6 0 -0.388399 -0.780202 -0.783166 17 6 0 -0.388594 0.780524 -0.782820 18 1 0 -2.183737 -0.000488 1.403235 19 1 0 -0.372653 -1.244208 -1.784555 20 1 0 -0.372942 1.244992 -1.784003 21 1 0 -3.373635 -0.000304 -0.029594 22 8 0 -1.687366 1.154836 -0.258097 23 8 0 -1.687108 -1.154960 -0.258616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339929 0.000000 3 C 2.400951 1.513758 0.000000 4 C 2.902483 2.521378 1.556721 0.000000 5 C 2.521353 2.902472 2.534173 1.542687 0.000000 6 C 1.513749 2.400902 2.591926 2.534122 1.556717 7 H 1.077540 2.160217 3.438255 3.925571 3.372545 8 H 2.160212 1.077542 2.245126 3.372586 3.925562 9 H 3.347876 2.184255 1.107149 2.207309 3.504797 10 H 3.352071 2.849660 2.196950 1.103110 2.191835 11 H 2.849574 3.351997 3.294504 2.191840 1.103110 12 H 2.184263 3.347851 3.698341 3.504766 2.207311 13 H 3.471902 3.893735 3.286450 2.190208 1.104487 14 H 3.893719 3.471915 2.188695 1.104488 2.190201 15 C 3.244397 3.244267 3.394626 4.584407 4.584515 16 C 2.472359 2.864151 2.550699 2.940770 2.498203 17 C 2.864304 2.472351 1.568774 2.498137 2.940919 18 H 2.890578 2.890438 3.504384 4.781926 4.782017 19 H 3.451065 3.904449 3.374186 3.412541 2.793935 20 H 3.904594 3.451091 2.221199 2.793876 3.412696 21 H 4.324424 4.324312 4.372623 5.555476 5.555581 22 O 3.416054 2.928091 2.517526 3.820702 4.261685 23 O 2.928097 3.415841 3.510591 4.261528 3.820764 6 7 8 9 10 6 C 0.000000 7 H 2.245142 0.000000 8 H 3.438210 2.616132 0.000000 9 H 3.698342 4.312238 2.454988 0.000000 10 H 3.294515 4.258183 3.471127 2.521364 0.000000 11 H 2.196972 3.471016 4.258103 4.186718 2.325358 12 H 1.107146 2.455038 4.312223 4.804133 4.186786 13 H 2.188693 4.284126 4.941676 4.197616 2.915825 14 H 3.286344 4.941657 4.284169 2.545599 1.763584 15 C 3.394777 3.672836 3.672608 3.949878 5.455784 16 C 1.568835 3.258136 3.833749 3.523111 3.964349 17 C 2.550844 3.833924 3.258070 2.216901 3.476628 18 H 3.504535 3.084702 3.084438 4.031586 5.496481 19 H 2.221202 4.186883 4.903179 4.291230 4.483482 20 H 3.374311 4.903345 4.186862 2.540990 3.783308 21 H 4.372749 4.678680 4.678473 4.820060 6.467290 22 O 3.510788 4.159610 3.355318 2.813351 4.680171 23 O 2.517600 3.355422 4.159341 4.360161 5.222542 11 12 13 14 15 11 H 0.000000 12 H 2.521476 0.000000 13 H 1.763584 2.545535 0.000000 14 H 2.915864 4.197498 2.318748 0.000000 15 C 5.455881 3.950041 5.021208 5.021007 0.000000 16 C 3.476719 2.216946 2.707083 3.308474 2.362470 17 C 3.964461 3.523218 3.308714 2.706921 2.362426 18 H 5.496550 4.031779 5.412325 5.412157 1.098927 19 H 3.783430 2.540956 2.542430 3.497770 3.127624 20 H 4.483606 4.291308 3.498038 2.542255 3.127589 21 H 6.467389 4.820182 5.871722 5.871515 1.098946 22 O 5.222658 4.360341 4.689656 4.078627 1.440253 23 O 4.680266 2.813449 4.078782 4.689399 1.440261 16 17 18 19 20 16 C 0.000000 17 C 1.560726 0.000000 18 H 2.934543 2.934511 0.000000 19 H 1.103780 2.259041 3.871546 0.000000 20 H 2.259054 1.103785 3.871522 2.489200 0.000000 21 H 3.176121 3.176084 1.862487 3.692299 3.692271 22 O 2.389014 1.449914 2.083551 3.132723 2.015992 23 O 1.449910 2.388938 2.083554 2.015997 3.132667 21 22 23 21 H 0.000000 22 O 2.056713 0.000000 23 O 2.056710 2.309796 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): 2.0317964 1.1518860 1.0472819 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 387.0985014528 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000075 0.000000 0.000037 Rot= 1.000000 0.000000 0.000043 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112110351260 A.U. after 9 cycles NFock= 8 Conv=0.95D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001659904 -0.000987967 -0.001694489 2 6 0.001665714 0.000996009 -0.001687640 3 6 -0.006655226 0.000744483 -0.001969166 4 6 -0.004586041 0.000166048 0.001727593 5 6 -0.004597164 -0.000163333 0.001724692 6 6 -0.006674384 -0.000735316 -0.001980099 7 1 0.002013782 -0.000513896 0.000505272 8 1 0.002013883 0.000514169 0.000506321 9 1 -0.000798117 -0.000086563 -0.000298574 10 1 -0.000937217 -0.000007961 0.001227874 11 1 -0.000939567 0.000006525 0.001228548 12 1 -0.000799638 0.000087571 -0.000299225 13 1 0.000647615 -0.000161726 0.000279822 14 1 0.000647803 0.000162535 0.000279886 15 6 0.004133850 -0.000002810 -0.000495887 16 6 0.001780249 0.000914484 0.002094402 17 6 0.001781310 -0.000921369 0.002090175 18 1 0.000319187 -0.000000021 -0.000044417 19 1 -0.000119921 0.000472414 -0.001059156 20 1 -0.000118819 -0.000473501 -0.001057367 21 1 0.000392947 -0.000000162 -0.000116429 22 8 0.004586923 -0.000192365 -0.000483276 23 8 0.004582927 0.000182753 -0.000478860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006674384 RMS 0.001923383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000400100 Magnitude of corrector gradient = 0.0175517304 Magnitude of analytic gradient = 0.0159768157 Magnitude of difference = 0.0049507997 Angle between gradients (degrees)= 16.1123 Pt 16 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010499 at pt 34 Maximum DWI gradient std dev = 0.081705308 at pt 61 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627447 -0.671108 1.467988 2 6 0 0.627227 0.670417 1.468286 3 6 0 0.801581 1.296231 0.102425 4 6 0 2.100974 0.771648 -0.574916 5 6 0 2.101232 -0.770971 -0.575222 6 6 0 0.801940 -1.296179 0.101816 7 1 0 0.461596 -1.310811 2.321351 8 1 0 0.461160 1.309677 2.321939 9 1 0 0.800923 2.401603 0.149313 10 1 0 2.987050 1.163846 -0.047207 11 1 0 2.987400 -1.163089 -0.047611 12 1 0 0.801480 -2.401573 0.148098 13 1 0 2.164000 -1.158621 -1.607532 14 1 0 2.163554 1.159718 -1.607080 15 6 0 -2.329926 -0.000257 0.314097 16 6 0 -0.389533 -0.779769 -0.783900 17 6 0 -0.389728 0.780091 -0.783555 18 1 0 -2.183742 -0.000488 1.403209 19 1 0 -0.377703 -1.240408 -1.790630 20 1 0 -0.377983 1.241195 -1.790068 21 1 0 -3.373472 -0.000304 -0.029956 22 8 0 -1.687485 1.154868 -0.258047 23 8 0 -1.687227 -1.154992 -0.258566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341524 0.000000 3 C 2.401146 1.512487 0.000000 4 C 2.902806 2.521279 1.556406 0.000000 5 C 2.521254 2.902794 2.534092 1.542619 0.000000 6 C 1.512478 2.401097 2.592410 2.534041 1.556401 7 H 1.079331 2.163427 3.440332 3.925883 3.371938 8 H 2.163422 1.079332 2.245509 3.371978 3.925873 9 H 3.348216 2.183316 1.106367 2.207124 3.504424 10 H 3.351208 2.847622 2.194581 1.103370 2.192485 11 H 2.847537 3.351134 3.293716 2.192489 1.103369 12 H 2.183324 3.348190 3.698086 3.504392 2.207127 13 H 3.472389 3.894574 3.287315 2.190024 1.104480 14 H 3.894559 3.472404 2.189980 1.104481 2.190018 15 C 3.244620 3.244489 3.395883 4.584655 4.584763 16 C 2.473268 2.865166 2.552273 2.941631 2.499506 17 C 2.865321 2.473259 1.571807 2.499439 2.941781 18 H 2.890798 2.890657 3.505093 4.782046 4.782137 19 H 3.457314 3.909177 3.377708 3.416163 2.800483 20 H 3.909312 3.457326 2.230680 2.800411 3.416310 21 H 4.324484 4.324371 4.373739 5.555398 5.555504 22 O 3.416474 2.927936 2.519003 3.820954 4.261905 23 O 2.927942 3.416260 3.511834 4.261747 3.821016 6 7 8 9 10 6 C 0.000000 7 H 2.245525 0.000000 8 H 3.440286 2.620489 0.000000 9 H 3.698088 4.314500 2.455209 0.000000 10 H 3.293727 4.255809 3.466157 2.519883 0.000000 11 H 2.194602 3.466048 4.255730 4.186465 2.326935 12 H 1.106362 2.455261 4.314485 4.803176 4.186534 13 H 2.189977 4.284561 4.942966 4.197580 2.916484 14 H 3.287210 4.942949 4.284604 2.546362 1.763907 15 C 3.396036 3.679567 3.679337 3.949469 5.454897 16 C 1.571871 3.263282 3.838711 3.522669 3.965055 17 C 2.552420 3.838888 3.263214 2.217475 3.477370 18 H 3.505244 3.091561 3.091295 4.031194 5.495131 19 H 2.230699 4.197352 4.911197 4.291478 4.487930 20 H 3.377827 4.911354 4.197315 2.549032 3.790382 21 H 4.373867 4.685490 4.685281 4.819426 6.466202 22 O 3.512032 4.165503 3.361096 2.812911 4.679296 23 O 2.519079 3.361203 4.165233 4.359659 5.222121 11 12 13 14 15 11 H 0.000000 12 H 2.519998 0.000000 13 H 1.763905 2.546297 0.000000 14 H 2.916522 4.197462 2.318339 0.000000 15 C 5.454995 3.949630 5.022931 5.022731 0.000000 16 C 3.477460 2.217517 2.709691 3.310209 2.361856 17 C 3.965167 3.522774 3.310448 2.709531 2.361811 18 H 5.495201 4.031385 5.413751 5.413585 1.098879 19 H 3.790516 2.549008 2.549601 3.500326 3.127144 20 H 4.488045 4.291548 3.500588 2.549418 3.127107 21 H 6.466303 4.819545 5.873162 5.872957 1.098799 22 O 5.222237 4.359836 4.691192 4.080492 1.440276 23 O 4.679392 2.813006 4.080646 4.690937 1.440284 16 17 18 19 20 16 C 0.000000 17 C 1.559859 0.000000 18 H 2.934265 2.934233 0.000000 19 H 1.107174 2.257601 3.872956 0.000000 20 H 2.257610 1.107170 3.872927 2.481604 0.000000 21 H 3.174884 3.174847 1.862637 3.689508 3.689480 22 O 2.388310 1.449411 2.083480 3.130766 2.017260 23 O 1.449407 2.388234 2.083483 2.017269 3.130708 21 22 23 21 H 0.000000 22 O 2.056453 0.000000 23 O 2.056450 2.309860 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): 2.0309859 1.1513495 1.0469834 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 387.0325304214 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000079 0.000000 -0.000057 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112120654522 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001971265 0.000739759 -0.000554402 2 6 0.001977510 -0.000732276 -0.000548692 3 6 -0.008243479 0.000349383 -0.003820580 4 6 -0.004366411 0.000214750 0.002014380 5 6 -0.004377923 -0.000211850 0.002011390 6 6 -0.008264015 -0.000339047 -0.003832771 7 1 0.001863783 0.000190434 -0.000259551 8 1 0.001864124 -0.000189692 -0.000258520 9 1 -0.000732906 0.000247137 -0.000276274 10 1 -0.000825303 -0.000151061 0.001058557 11 1 -0.000827233 0.000149541 0.001059551 12 1 -0.000734014 -0.000246807 -0.000276843 13 1 0.000509635 -0.000197497 0.000363753 14 1 0.000509722 0.000198103 0.000364156 15 6 0.004081411 -0.000002844 -0.000457539 16 6 0.002645459 0.000079214 0.001425505 17 6 0.002646821 -0.000087248 0.001425264 18 1 0.000303660 0.000000004 -0.000023807 19 1 0.000329010 0.000703521 0.000776660 20 1 0.000329437 -0.000703769 0.000773590 21 1 0.000304437 -0.000000184 -0.000093172 22 8 0.004519299 -0.000102520 -0.000437452 23 8 0.004515710 0.000092948 -0.000433202 ------------------------------------------------------------------- Cartesian Forces: Max 0.008264015 RMS 0.002131460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000637118 Magnitude of corrector gradient = 0.0162818536 Magnitude of analytic gradient = 0.0177052325 Magnitude of difference = 0.0061975263 Angle between gradients (degrees)= 20.4636 Pt 16 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008143 at pt 17 Maximum DWI gradient std dev = 0.104810581 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627394 -0.670222 1.468218 2 6 0 0.627175 0.669532 1.468516 3 6 0 0.800333 1.295964 0.101256 4 6 0 2.100891 0.771682 -0.574865 5 6 0 2.101148 -0.771005 -0.575171 6 6 0 0.800690 -1.295911 0.100645 7 1 0 0.455147 -1.308538 2.319038 8 1 0 0.454713 1.307403 2.319627 9 1 0 0.801211 2.402097 0.149687 10 1 0 2.988218 1.163014 -0.049162 11 1 0 2.988568 -1.162257 -0.049563 12 1 0 0.801772 -2.402068 0.148475 13 1 0 2.162095 -1.158852 -1.607539 14 1 0 2.161648 1.159949 -1.607086 15 6 0 -2.329832 -0.000257 0.314060 16 6 0 -0.388355 -0.780225 -0.783146 17 6 0 -0.388549 0.780546 -0.782801 18 1 0 -2.183744 -0.000488 1.403236 19 1 0 -0.372007 -1.244618 -1.783747 20 1 0 -0.372299 1.245401 -1.783199 21 1 0 -3.373665 -0.000304 -0.029581 22 8 0 -1.687391 1.154834 -0.258101 23 8 0 -1.687132 -1.154958 -0.258619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339754 0.000000 3 C 2.400913 1.513870 0.000000 4 C 2.902494 2.521444 1.556747 0.000000 5 C 2.521418 2.902482 2.534173 1.542687 0.000000 6 C 1.513861 2.400864 2.591875 2.534123 1.556742 7 H 1.077501 2.160032 3.438188 3.925616 3.372641 8 H 2.160027 1.077503 2.245163 3.372682 3.925607 9 H 3.347818 2.184349 1.107194 2.207351 3.504830 10 H 3.352117 2.849806 2.197075 1.103111 2.191805 11 H 2.849719 3.352042 3.294535 2.191809 1.103111 12 H 2.184357 3.347793 3.698333 3.504799 2.207353 13 H 3.471937 3.893723 3.286411 2.190234 1.104501 14 H 3.893707 3.471950 2.188631 1.104501 2.190226 15 C 3.244399 3.244269 3.394615 4.584472 4.584580 16 C 2.472345 2.864102 2.550628 2.940772 2.498192 17 C 2.864255 2.472336 1.568647 2.498125 2.940921 18 H 2.890547 2.890407 3.504376 4.781969 4.782060 19 H 3.450219 3.903787 3.373747 3.412050 2.793110 20 H 3.903935 3.450249 2.220088 2.793054 3.412208 21 H 4.324427 4.324315 4.372607 5.555543 5.555649 22 O 3.416026 2.928129 2.517504 3.820762 4.261739 23 O 2.928134 3.415813 3.510557 4.261581 3.820824 6 7 8 9 10 6 C 0.000000 7 H 2.245178 0.000000 8 H 3.438143 2.615940 0.000000 9 H 3.698334 4.312152 2.455006 0.000000 10 H 3.294546 4.258331 3.471405 2.521481 0.000000 11 H 2.197097 3.471295 4.258251 4.186747 2.325271 12 H 1.107191 2.455056 4.312136 4.804165 4.186814 13 H 2.188630 4.284166 4.941680 4.197643 2.915833 14 H 3.286304 4.941661 4.284209 2.545579 1.763620 15 C 3.394766 3.672553 3.672324 3.949906 5.455895 16 C 1.568708 3.257937 3.833556 3.523126 3.964360 17 C 2.550773 3.833731 3.257872 2.216866 3.476646 18 H 3.504527 3.084385 3.084121 4.031595 5.496579 19 H 2.220086 4.185823 4.902444 4.291054 4.482922 20 H 3.373875 4.902612 4.185806 2.539906 3.782426 21 H 4.372733 4.678385 4.678178 4.820090 6.467399 22 O 3.510754 4.159364 3.355080 2.813378 4.680282 23 O 2.517578 3.355184 4.159095 4.360185 5.222621 11 12 13 14 15 11 H 0.000000 12 H 2.521592 0.000000 13 H 1.763620 2.545515 0.000000 14 H 2.915872 4.197525 2.318801 0.000000 15 C 5.455991 3.950070 5.021185 5.020983 0.000000 16 C 3.476736 2.216911 2.706987 3.308423 2.362530 17 C 3.964472 3.523233 3.308663 2.706824 2.362485 18 H 5.496648 4.031788 5.412291 5.412123 1.098930 19 H 3.782544 2.539868 2.541669 3.497507 3.127668 20 H 4.483049 4.291134 3.497777 2.541496 3.127634 21 H 6.467498 4.820212 5.871697 5.871490 1.098943 22 O 5.222737 4.360365 4.689634 4.078588 1.440255 23 O 4.680377 2.813477 4.078744 4.689377 1.440263 16 17 18 19 20 16 C 0.000000 17 C 1.560771 0.000000 18 H 2.934567 2.934535 0.000000 19 H 1.103236 2.259083 3.871319 0.000000 20 H 2.259097 1.103245 3.871296 2.490019 0.000000 21 H 3.176195 3.176158 1.862492 3.692610 3.692581 22 O 2.389063 1.449962 2.083549 3.132922 2.015835 23 O 1.449958 2.388987 2.083552 2.015839 3.132866 21 22 23 21 H 0.000000 22 O 2.056718 0.000000 23 O 2.056715 2.309792 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): 2.0318550 1.1518883 1.0472773 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 387.1020601160 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000070 0.000000 0.000076 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112101885985 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001652690 -0.001211575 -0.001755136 2 6 0.001658414 0.001219639 -0.001748159 3 6 -0.006572608 0.000750051 -0.001822267 4 6 -0.004605059 0.000169604 0.001717843 5 6 -0.004616171 -0.000166922 0.001714951 6 6 -0.006591771 -0.000740854 -0.001833051 7 1 0.002022410 -0.000536677 0.000524417 8 1 0.002022506 0.000536936 0.000525456 9 1 -0.000797603 -0.000108659 -0.000297347 10 1 -0.000948373 -0.000002163 0.001230280 11 1 -0.000950756 0.000000748 0.001230919 12 1 -0.000799140 0.000109683 -0.000297996 13 1 0.000657619 -0.000157073 0.000282829 14 1 0.000657811 0.000157892 0.000282852 15 6 0.004151603 -0.000002794 -0.000501907 16 6 0.001754724 0.001000379 0.002278293 17 6 0.001755410 -0.001007018 0.002272735 18 1 0.000318011 -0.000000027 -0.000045449 19 1 -0.000178860 0.000415110 -0.001332595 20 1 -0.000177574 -0.000416499 -0.001329403 21 1 0.000392246 -0.000000159 -0.000117841 22 8 0.004599296 -0.000199324 -0.000491936 23 8 0.004595175 0.000189700 -0.000487491 ------------------------------------------------------------------- Cartesian Forces: Max 0.006591771 RMS 0.001930828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000601254 Magnitude of corrector gradient = 0.0178761807 Magnitude of analytic gradient = 0.0160386585 Magnitude of difference = 0.0059120141 Angle between gradients (degrees)= 19.1025 Pt 16 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009414 at pt 34 Maximum DWI gradient std dev = 0.088951172 at pt 61 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627441 -0.671191 1.467987 2 6 0 0.627221 0.670500 1.468285 3 6 0 0.801730 1.296246 0.102536 4 6 0 2.101018 0.771643 -0.574935 5 6 0 2.101276 -0.770967 -0.575241 6 6 0 0.802088 -1.296195 0.101926 7 1 0 0.461998 -1.310949 2.321502 8 1 0 0.461561 1.309815 2.322091 9 1 0 0.800910 2.401549 0.149286 10 1 0 2.986973 1.163916 -0.047051 11 1 0 2.987323 -1.163160 -0.047455 12 1 0 0.801466 -2.401518 0.148071 13 1 0 2.164152 -1.158607 -1.607548 14 1 0 2.163706 1.159704 -1.607096 15 6 0 -2.329966 -0.000257 0.314106 16 6 0 -0.389620 -0.779750 -0.783956 17 6 0 -0.389815 0.780072 -0.783611 18 1 0 -2.183749 -0.000488 1.403208 19 1 0 -0.378281 -1.240007 -1.791371 20 1 0 -0.378559 1.240795 -1.790806 21 1 0 -3.373471 -0.000304 -0.029991 22 8 0 -1.687519 1.154875 -0.258037 23 8 0 -1.687261 -1.154998 -0.258556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341691 0.000000 3 C 2.401176 1.512376 0.000000 4 C 2.902883 2.521320 1.556382 0.000000 5 C 2.521295 2.902872 2.534082 1.542610 0.000000 6 C 1.512367 2.401126 2.592442 2.534031 1.556377 7 H 1.079421 2.163659 3.440450 3.925930 3.371934 8 H 2.163653 1.079422 2.245512 3.371974 3.925921 9 H 3.348253 2.183221 1.106291 2.207118 3.504390 10 H 3.351172 2.847478 2.194350 1.103384 2.192537 11 H 2.847393 3.351098 3.293629 2.192540 1.103383 12 H 2.183230 3.348227 3.698045 3.504358 2.207121 13 H 3.472459 3.894681 3.287383 2.190010 1.104479 14 H 3.894666 3.472473 2.190083 1.104481 2.190003 15 C 3.244665 3.244534 3.396057 4.584741 4.584849 16 C 2.473347 2.865271 2.552439 2.941732 2.499640 17 C 2.865426 2.473339 1.572092 2.499573 2.941883 18 H 2.890817 2.890677 3.505189 4.782098 4.782190 19 H 3.458098 3.909786 3.378149 3.416633 2.801280 20 H 3.909918 3.458107 2.231793 2.801205 3.416777 21 H 4.324502 4.324389 4.373889 5.555438 5.555544 22 O 3.416535 2.927939 2.519198 3.821035 4.261978 23 O 2.927945 3.416321 3.511989 4.261819 3.821097 6 7 8 9 10 6 C 0.000000 7 H 2.245528 0.000000 8 H 3.440404 2.620764 0.000000 9 H 3.698047 4.314629 2.455223 0.000000 10 H 3.293640 4.255643 3.465808 2.519753 0.000000 11 H 2.194371 3.465699 4.255564 4.186437 2.327076 12 H 1.106286 2.455276 4.314613 4.803067 4.186506 13 H 2.190080 4.284620 4.943074 4.197571 2.916556 14 H 3.287279 4.943058 4.284663 2.546422 1.763952 15 C 3.396210 3.680029 3.679798 3.949458 5.454867 16 C 1.572155 3.263633 3.839052 3.522636 3.965129 17 C 2.552586 3.839229 3.263565 2.217501 3.477435 18 H 3.505341 3.092013 3.091747 4.031165 5.495039 19 H 2.231816 4.198432 4.911975 4.291570 4.488478 20 H 3.378266 4.912129 4.198391 2.549991 3.791226 21 H 4.374017 4.685950 4.685741 4.819387 6.466138 22 O 3.512187 4.165901 3.361489 2.812897 4.679260 23 O 2.519274 3.361597 4.165630 4.359628 5.222122 11 12 13 14 15 11 H 0.000000 12 H 2.519868 0.000000 13 H 1.763950 2.546358 0.000000 14 H 2.916594 4.197453 2.318311 0.000000 15 C 5.454964 3.949619 5.023109 5.022909 0.000000 16 C 3.477525 2.217542 2.709905 3.310364 2.361841 17 C 3.965241 3.522740 3.310603 2.709745 2.361796 18 H 5.495109 4.031355 5.413883 5.413718 1.098873 19 H 3.791364 2.549970 2.550368 3.500610 3.127154 20 H 4.488589 4.291637 3.500870 2.550184 3.127116 21 H 6.466238 4.819505 5.873297 5.873091 1.098774 22 O 5.222239 4.359805 4.691348 4.080676 1.440283 23 O 4.679356 2.812991 4.080830 4.691093 1.440291 16 17 18 19 20 16 C 0.000000 17 C 1.559821 0.000000 18 H 2.934252 2.934221 0.000000 19 H 1.107633 2.257528 3.873172 0.000000 20 H 2.257536 1.107626 3.873141 2.480802 0.000000 21 H 3.174802 3.174764 1.862659 3.689239 3.689213 22 O 2.388285 1.449393 2.083469 3.130604 2.017459 23 O 1.449389 2.388209 2.083472 2.017469 3.130546 21 22 23 21 H 0.000000 22 O 2.056423 0.000000 23 O 2.056420 2.309873 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): 2.0308920 1.1512724 1.0469372 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 387.0242394953 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000074 0.000000 -0.000084 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112112535079 A.U. after 10 cycles NFock= 9 Conv=0.38D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001999977 0.000940321 -0.000484975 2 6 0.002006292 -0.000932839 -0.000479323 3 6 -0.008402615 0.000316298 -0.004003486 4 6 -0.004357540 0.000219304 0.002043586 5 6 -0.004369111 -0.000216392 0.002040577 6 6 -0.008423250 -0.000305919 -0.004015861 7 1 0.001849475 0.000229531 -0.000300823 8 1 0.001849828 -0.000228786 -0.000299809 9 1 -0.000723545 0.000280723 -0.000273927 10 1 -0.000810320 -0.000162257 0.001043557 11 1 -0.000812222 0.000160737 0.001044572 12 1 -0.000724608 -0.000280443 -0.000274487 13 1 0.000499375 -0.000200550 0.000371499 14 1 0.000499450 0.000201135 0.000371918 15 6 0.004094041 -0.000002866 -0.000458902 16 6 0.002703583 0.000011623 0.001315320 17 6 0.002705333 -0.000019964 0.001316404 18 1 0.000300211 0.000000010 -0.000021543 19 1 0.000380375 0.000743406 0.001017769 20 1 0.000380604 -0.000743316 0.001013265 21 1 0.000291636 -0.000000186 -0.000091420 22 8 0.004533255 -0.000098480 -0.000439072 23 8 0.004529776 0.000088909 -0.000434840 ------------------------------------------------------------------- Cartesian Forces: Max 0.008423250 RMS 0.002166018 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000894174 Magnitude of corrector gradient = 0.0164671466 Magnitude of analytic gradient = 0.0179922985 Magnitude of difference = 0.0072134123 Angle between gradients (degrees)= 23.6354 Pt 16 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009010 at pt 17 Maximum DWI gradient std dev = 0.109164682 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627384 -0.670169 1.468238 2 6 0 0.627165 0.669478 1.468536 3 6 0 0.800315 1.295948 0.101209 4 6 0 2.100919 0.771682 -0.574873 5 6 0 2.101176 -0.771005 -0.575180 6 6 0 0.800672 -1.295896 0.100598 7 1 0 0.454932 -1.308470 2.318995 8 1 0 0.454498 1.307335 2.319585 9 1 0 0.801211 2.402112 0.149695 10 1 0 2.988262 1.162986 -0.049187 11 1 0 2.988612 -1.162229 -0.049589 12 1 0 0.801771 -2.402083 0.148483 13 1 0 2.162061 -1.158872 -1.607550 14 1 0 2.161613 1.159968 -1.607097 15 6 0 -2.329855 -0.000257 0.314061 16 6 0 -0.388322 -0.780246 -0.783133 17 6 0 -0.388516 0.780567 -0.782787 18 1 0 -2.183747 -0.000488 1.403237 19 1 0 -0.371661 -1.244806 -1.783281 20 1 0 -0.371954 1.245587 -1.782735 21 1 0 -3.373684 -0.000304 -0.029575 22 8 0 -1.687409 1.154834 -0.258101 23 8 0 -1.687151 -1.154957 -0.258620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339647 0.000000 3 C 2.400893 1.513944 0.000000 4 C 2.902506 2.521491 1.556763 0.000000 5 C 2.521466 2.902495 2.534174 1.542687 0.000000 6 C 1.513936 2.400844 2.591843 2.534123 1.556758 7 H 1.077477 2.159913 3.438147 3.925656 3.372720 8 H 2.159907 1.077478 2.245197 3.372760 3.925648 9 H 3.347787 2.184412 1.107227 2.207384 3.504858 10 H 3.352131 2.849880 2.197136 1.103106 2.191783 11 H 2.849793 3.352057 3.294543 2.191788 1.103107 12 H 2.184420 3.347762 3.698333 3.504827 2.207386 13 H 3.471965 3.893723 3.286389 2.190251 1.104507 14 H 3.893706 3.471978 2.188592 1.104507 2.190243 15 C 3.244405 3.244275 3.394616 4.584522 4.584630 16 C 2.472336 2.864075 2.550588 2.940777 2.498185 17 C 2.864228 2.472327 1.568562 2.498118 2.940926 18 H 2.890528 2.890388 3.504376 4.782000 4.782091 19 H 3.449736 3.903390 3.373464 3.411762 2.792654 20 H 3.903540 3.449769 2.219459 2.792600 3.411921 21 H 4.324431 4.324319 4.372601 5.555590 5.555696 22 O 3.416013 2.928156 2.517497 3.820809 4.261780 23 O 2.928161 3.415800 3.510542 4.261622 3.820870 6 7 8 9 10 6 C 0.000000 7 H 2.245212 0.000000 8 H 3.438102 2.615805 0.000000 9 H 3.698334 4.312098 2.455029 0.000000 10 H 3.294554 4.258420 3.471581 2.521543 0.000000 11 H 2.197158 3.471471 4.258340 4.186761 2.325215 12 H 1.107224 2.455078 4.312083 4.804195 4.186829 13 H 2.188590 4.284207 4.941694 4.197670 2.915841 14 H 3.286283 4.941675 4.284249 2.545572 1.763644 15 C 3.394767 3.672359 3.672130 3.949932 5.455955 16 C 1.568624 3.257805 3.833431 3.523146 3.964359 17 C 2.550732 3.833606 3.257740 2.216840 3.476643 18 H 3.504526 3.084162 3.083898 4.031603 5.496625 19 H 2.219454 4.185210 4.901986 4.290925 4.482591 20 H 3.373594 4.902157 4.185196 2.539321 3.781939 21 H 4.372728 4.678181 4.677975 4.820113 6.467456 22 O 3.510739 4.159196 3.354920 2.813402 4.680343 23 O 2.517571 3.355024 4.158928 4.360207 5.222663 11 12 13 14 15 11 H 0.000000 12 H 2.521655 0.000000 13 H 1.763644 2.545509 0.000000 14 H 2.915880 4.197552 2.318841 0.000000 15 C 5.456052 3.950096 5.021184 5.020982 0.000000 16 C 3.476734 2.216886 2.706931 3.308401 2.362576 17 C 3.964471 3.523252 3.308641 2.706768 2.362532 18 H 5.496694 4.031797 5.412277 5.412109 1.098932 19 H 3.782055 2.539280 2.541262 3.497350 3.127662 20 H 4.482720 4.291006 3.497621 2.541091 3.127628 21 H 6.467556 4.820235 5.871691 5.871484 1.098938 22 O 5.222780 4.360388 4.689634 4.078577 1.440257 23 O 4.680439 2.813501 4.078733 4.689377 1.440265 16 17 18 19 20 16 C 0.000000 17 C 1.560813 0.000000 18 H 2.934585 2.934553 0.000000 19 H 1.102901 2.259073 3.871161 0.000000 20 H 2.259087 1.102912 3.871139 2.490393 0.000000 21 H 3.176247 3.176211 1.862499 3.692751 3.692722 22 O 2.389104 1.449998 2.083546 3.132992 2.015730 23 O 1.449993 2.389029 2.083549 2.015733 3.132936 21 22 23 21 H 0.000000 22 O 2.056718 0.000000 23 O 2.056715 2.309791 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): 2.0318872 1.1518853 1.0472717 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 387.1039425442 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000069 0.000000 0.000096 Rot= 1.000000 0.000000 0.000062 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112096079112 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001646901 -0.001348939 -0.001796292 2 6 0.001652573 0.001357015 -0.001789236 3 6 -0.006524106 0.000757025 -0.001731787 4 6 -0.004619566 0.000171566 0.001713182 5 6 -0.004630676 -0.000168902 0.001710293 6 6 -0.006543312 -0.000747790 -0.001742480 7 1 0.002028822 -0.000551910 0.000535771 8 1 0.002028911 0.000552163 0.000536804 9 1 -0.000796695 -0.000124744 -0.000296854 10 1 -0.000952268 0.000002023 0.001231792 11 1 -0.000954664 -0.000003423 0.001232408 12 1 -0.000798246 0.000125793 -0.000297504 13 1 0.000664003 -0.000154317 0.000284084 14 1 0.000664195 0.000155140 0.000284082 15 6 0.004166207 -0.000002780 -0.000506512 16 6 0.001731589 0.001063116 0.002392598 17 6 0.001731929 -0.001069559 0.002385940 18 1 0.000316707 -0.000000031 -0.000046033 19 1 -0.000210043 0.000374128 -0.001498196 20 1 -0.000208616 -0.000375782 -0.001493880 21 1 0.000390800 -0.000000157 -0.000118566 22 8 0.004609890 -0.000204172 -0.000497042 23 8 0.004605665 0.000194538 -0.000492572 ------------------------------------------------------------------- Cartesian Forces: Max 0.006543312 RMS 0.001937702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000756035 Magnitude of corrector gradient = 0.0181239427 Magnitude of analytic gradient = 0.0160957581 Magnitude of difference = 0.0065434023 Angle between gradients (degrees)= 20.9865 Pt 16 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008657 at pt 33 Maximum DWI gradient std dev = 0.093064125 at pt 61 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627436 -0.671237 1.467987 2 6 0 0.627216 0.670546 1.468285 3 6 0 0.801817 1.296256 0.102598 4 6 0 2.101045 0.771641 -0.574947 5 6 0 2.101303 -0.770964 -0.575253 6 6 0 0.802176 -1.296205 0.101988 7 1 0 0.462214 -1.311029 2.321595 8 1 0 0.461777 1.309895 2.322184 9 1 0 0.800896 2.401517 0.149267 10 1 0 2.986926 1.163955 -0.046955 11 1 0 2.987276 -1.163198 -0.047359 12 1 0 0.801452 -2.401487 0.148052 13 1 0 2.164242 -1.158602 -1.607557 14 1 0 2.163796 1.159699 -1.607105 15 6 0 -2.329991 -0.000257 0.314112 16 6 0 -0.389668 -0.779741 -0.783989 17 6 0 -0.389864 0.780063 -0.783644 18 1 0 -2.183751 -0.000488 1.403208 19 1 0 -0.378593 -1.239775 -1.791761 20 1 0 -0.378870 1.240563 -1.791194 21 1 0 -3.373470 -0.000304 -0.030012 22 8 0 -1.687540 1.154878 -0.258031 23 8 0 -1.687282 -1.155002 -0.258550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341783 0.000000 3 C 2.401193 1.512316 0.000000 4 C 2.902930 2.521347 1.556368 0.000000 5 C 2.521322 2.902918 2.534077 1.542605 0.000000 6 C 1.512307 2.401143 2.592461 2.534026 1.556363 7 H 1.079481 2.163794 3.440526 3.925970 3.371945 8 H 2.163788 1.079482 2.245524 3.371985 3.925961 9 H 3.348273 2.183171 1.106247 2.207118 3.504373 10 H 3.351145 2.847391 2.194212 1.103390 2.192565 11 H 2.847305 3.351071 3.293574 2.192568 1.103389 12 H 2.183180 3.348247 3.698022 3.504341 2.207122 13 H 3.472502 3.894744 3.287424 2.190003 1.104479 14 H 3.894730 3.472516 2.190140 1.104480 2.189996 15 C 3.244690 3.244559 3.396160 4.584793 4.584902 16 C 2.473393 2.865331 2.552535 2.941791 2.499717 17 C 2.865486 2.473384 1.572254 2.499651 2.941942 18 H 2.890826 2.890685 3.505246 4.782129 4.782221 19 H 3.458510 3.910100 3.378375 3.416875 2.801707 20 H 3.910229 3.458516 2.232391 2.801629 3.417018 21 H 4.324512 4.324398 4.373977 5.555463 5.555569 22 O 3.416570 2.927942 2.519314 3.821084 4.262022 23 O 2.927948 3.416356 3.512080 4.261864 3.821147 6 7 8 9 10 6 C 0.000000 7 H 2.245540 0.000000 8 H 3.440479 2.620925 0.000000 9 H 3.698024 4.314710 2.455241 0.000000 10 H 3.293585 4.255555 3.465616 2.519680 0.000000 11 H 2.194233 3.465507 4.255476 4.186421 2.327153 12 H 1.106242 2.455295 4.314694 4.803004 4.186490 13 H 2.190137 4.284667 4.943149 4.197569 2.916600 14 H 3.287320 4.943133 4.284710 2.546458 1.763981 15 C 3.396313 3.680288 3.680057 3.949449 5.454847 16 C 1.572317 3.263836 3.839251 3.522614 3.965168 17 C 2.552683 3.839429 3.263768 2.217509 3.477469 18 H 3.505398 3.092262 3.091996 4.031144 5.494979 19 H 2.232417 4.199016 4.912391 4.291596 4.488762 20 H 3.378490 4.912543 4.198973 2.550500 3.791678 21 H 4.374106 4.686206 4.685997 4.819358 6.466097 22 O 3.512279 4.166127 3.361712 2.812884 4.679238 23 O 2.519390 3.361819 4.165857 4.359607 5.222121 11 12 13 14 15 11 H 0.000000 12 H 2.519796 0.000000 13 H 1.763980 2.546393 0.000000 14 H 2.916638 4.197451 2.318301 0.000000 15 C 5.454945 3.949609 5.023216 5.023016 0.000000 16 C 3.477559 2.217550 2.710029 3.310457 2.361836 17 C 3.965281 3.522719 3.310696 2.709869 2.361791 18 H 5.495049 4.031334 5.413961 5.413796 1.098871 19 H 3.791818 2.550482 2.550790 3.500759 3.127148 20 H 4.488872 4.291662 3.501019 2.550604 3.127110 21 H 6.466198 4.819477 5.873376 5.873171 1.098758 22 O 5.222238 4.359784 4.691442 4.080786 1.440287 23 O 4.679334 2.812978 4.080939 4.691187 1.440295 16 17 18 19 20 16 C 0.000000 17 C 1.559804 0.000000 18 H 2.934246 2.934214 0.000000 19 H 1.107863 2.257470 3.873275 0.000000 20 H 2.257478 1.107853 3.873242 2.480338 0.000000 21 H 3.174756 3.174719 1.862673 3.689083 3.689057 22 O 2.388274 1.449386 2.083462 3.130501 2.017560 23 O 1.449382 2.388198 2.083464 2.017570 3.130442 21 22 23 21 H 0.000000 22 O 2.056404 0.000000 23 O 2.056401 2.309880 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): 2.0308388 1.1512276 1.0469098 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 387.0195741887 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000072 0.000000 -0.000099 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112107444899 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002015888 0.001047541 -0.000443885 2 6 0.002022244 -0.001040064 -0.000438260 3 6 -0.008494257 0.000296086 -0.004103873 4 6 -0.004353199 0.000222283 0.002060732 5 6 -0.004364804 -0.000219365 0.002057710 6 6 -0.008514934 -0.000285695 -0.004116360 7 1 0.001842269 0.000254177 -0.000328057 8 1 0.001842628 -0.000253427 -0.000327050 9 1 -0.000717354 0.000300201 -0.000272145 10 1 -0.000800914 -0.000168452 0.001034684 11 1 -0.000802801 0.000166934 0.001035710 12 1 -0.000718387 -0.000299959 -0.000272698 13 1 0.000493812 -0.000202096 0.000376086 14 1 0.000493881 0.000202670 0.000376512 15 6 0.004102823 -0.000002882 -0.000459918 16 6 0.002736061 -0.000020328 0.001264766 17 6 0.002738129 0.000011762 0.001266843 18 1 0.000298002 0.000000014 -0.000020224 19 1 0.000408307 0.000760437 0.001140763 20 1 0.000408389 -0.000760079 0.001135209 21 1 0.000283676 -0.000000188 -0.000090452 22 8 0.004541968 -0.000096320 -0.000440156 23 8 0.004538574 0.000086750 -0.000435936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008514934 RMS 0.002186464 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001059379 Magnitude of corrector gradient = 0.0165969357 Magnitude of analytic gradient = 0.0181621325 Magnitude of difference = 0.0077736100 Angle between gradients (degrees)= 25.3341 Pt 16 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009549 at pt 18 Maximum DWI gradient std dev = 0.111538185 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627379 -0.670142 1.468249 2 6 0 0.627160 0.669452 1.468546 3 6 0 0.800309 1.295940 0.101187 4 6 0 2.100934 0.771682 -0.574878 5 6 0 2.101191 -0.771005 -0.575185 6 6 0 0.800665 -1.295888 0.100576 7 1 0 0.454832 -1.308437 2.318978 8 1 0 0.454399 1.307302 2.319567 9 1 0 0.801209 2.402120 0.149698 10 1 0 2.988280 1.162973 -0.049192 11 1 0 2.988630 -1.162216 -0.049594 12 1 0 0.801770 -2.402091 0.148486 13 1 0 2.162050 -1.158883 -1.607555 14 1 0 2.161602 1.159979 -1.607103 15 6 0 -2.329867 -0.000257 0.314062 16 6 0 -0.388306 -0.780257 -0.783127 17 6 0 -0.388500 0.780579 -0.782781 18 1 0 -2.183748 -0.000488 1.403238 19 1 0 -0.371503 -1.244882 -1.783062 20 1 0 -0.371798 1.245664 -1.782518 21 1 0 -3.373693 -0.000304 -0.029574 22 8 0 -1.687420 1.154834 -0.258101 23 8 0 -1.687161 -1.154957 -0.258619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339594 0.000000 3 C 2.400884 1.513982 0.000000 4 C 2.902514 2.521516 1.556771 0.000000 5 C 2.521491 2.902503 2.534174 1.542687 0.000000 6 C 1.513973 2.400835 2.591828 2.534123 1.556766 7 H 1.077465 2.159855 3.438129 3.925677 3.372759 8 H 2.159850 1.077467 2.245216 3.372800 3.925669 9 H 3.347774 2.184443 1.107244 2.207402 3.504873 10 H 3.352132 2.849909 2.197160 1.103104 2.191773 11 H 2.849822 3.352058 3.294543 2.191777 1.103104 12 H 2.184452 3.347749 3.698334 3.504842 2.207405 13 H 3.471981 3.893726 3.286380 2.190260 1.104510 14 H 3.893709 3.471995 2.188574 1.104510 2.190252 15 C 3.244410 3.244280 3.394619 4.584550 4.584658 16 C 2.472333 2.864063 2.550570 2.940781 2.498183 17 C 2.864216 2.472324 1.568522 2.498116 2.940930 18 H 2.890518 2.890378 3.504377 4.782017 4.782108 19 H 3.449509 3.903199 3.373324 3.411624 2.792444 20 H 3.903351 3.449544 2.219167 2.792392 3.411785 21 H 4.324434 4.324322 4.372601 5.555615 5.555720 22 O 3.416008 2.928171 2.517497 3.820834 4.261803 23 O 2.928176 3.415795 3.510536 4.261645 3.820896 6 7 8 9 10 6 C 0.000000 7 H 2.245231 0.000000 8 H 3.438083 2.615739 0.000000 9 H 3.698334 4.312074 2.455043 0.000000 10 H 3.294554 4.258456 3.471657 2.521571 0.000000 11 H 2.197181 3.471547 4.258376 4.186767 2.325189 12 H 1.107240 2.455092 4.312059 4.804211 4.186835 13 H 2.188573 4.284229 4.941703 4.197687 2.915848 14 H 3.286274 4.941685 4.284272 2.545571 1.763658 15 C 3.394771 3.672270 3.672042 3.949945 5.455982 16 C 1.568585 3.257746 3.833375 3.523157 3.964358 17 C 2.550715 3.833549 3.257680 2.216827 3.476639 18 H 3.504528 3.084058 3.083794 4.031607 5.496641 19 H 2.219160 4.184925 4.901767 4.290856 4.482434 20 H 3.373455 4.901940 4.184914 2.539054 3.781716 21 H 4.372727 4.678088 4.677882 4.820123 6.467480 22 O 3.510734 4.159120 3.354848 2.813414 4.680371 23 O 2.517571 3.354952 4.158851 4.360219 5.222682 11 12 13 14 15 11 H 0.000000 12 H 2.521682 0.000000 13 H 1.763658 2.545508 0.000000 14 H 2.915887 4.197568 2.318862 0.000000 15 C 5.456079 3.950110 5.021190 5.020988 0.000000 16 C 3.476731 2.216873 2.706909 3.308396 2.362601 17 C 3.964470 3.523263 3.308636 2.706746 2.362557 18 H 5.496710 4.031800 5.412275 5.412107 1.098933 19 H 3.781830 2.539011 2.541080 3.497277 3.127653 20 H 4.482564 4.290938 3.497548 2.540911 3.127619 21 H 6.467580 4.820246 5.871693 5.871486 1.098935 22 O 5.222799 4.360400 4.689641 4.078579 1.440258 23 O 4.680466 2.813513 4.078734 4.689384 1.440266 16 17 18 19 20 16 C 0.000000 17 C 1.560836 0.000000 18 H 2.934594 2.934562 0.000000 19 H 1.102737 2.259058 3.871080 0.000000 20 H 2.259073 1.102750 3.871059 2.490546 0.000000 21 H 3.176272 3.176236 1.862504 3.692809 3.692780 22 O 2.389127 1.450016 2.083544 3.133015 2.015678 23 O 1.450012 2.389051 2.083547 2.015681 3.132959 21 22 23 21 H 0.000000 22 O 2.056717 0.000000 23 O 2.056715 2.309791 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): 2.0319015 1.1518821 1.0472679 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 387.1047308002 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000069 0.000000 0.000105 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112093171819 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644562 -0.001415861 -0.001816742 2 6 0.001650206 0.001423940 -0.001809648 3 6 -0.006502547 0.000760734 -0.001688927 4 6 -0.004627161 0.000172653 0.001711702 5 6 -0.004638273 -0.000170001 0.001708815 6 6 -0.006521788 -0.000751467 -0.001699560 7 1 0.002031785 -0.000559144 0.000540791 8 1 0.002031869 0.000559394 0.000541819 9 1 -0.000795972 -0.000133059 -0.000296592 10 1 -0.000953427 0.000004000 0.001232184 11 1 -0.000955826 -0.000005392 0.001232789 12 1 -0.000797531 0.000134126 -0.000297244 13 1 0.000667020 -0.000152981 0.000284817 14 1 0.000667212 0.000153806 0.000284803 15 6 0.004174258 -0.000002771 -0.000508981 16 6 0.001719817 0.001095387 0.002449356 17 6 0.001719912 -0.001101692 0.002441946 18 1 0.000315891 -0.000000033 -0.000046290 19 1 -0.000224193 0.000352786 -0.001578319 20 1 -0.000222669 -0.000354632 -0.001573242 21 1 0.000389705 -0.000000156 -0.000118847 22 8 0.004615722 -0.000206581 -0.000499556 23 8 0.004611428 0.000196943 -0.000495072 ------------------------------------------------------------------- Cartesian Forces: Max 0.006521788 RMS 0.001941855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000840304 Magnitude of corrector gradient = 0.0182571903 Magnitude of analytic gradient = 0.0161302620 Magnitude of difference = 0.0068553380 Angle between gradients (degrees)= 21.8917 Pt 16 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008268 at pt 33 Maximum DWI gradient std dev = 0.094997934 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627433 -0.671257 1.467988 2 6 0 0.627214 0.670566 1.468286 3 6 0 0.801857 1.296260 0.102625 4 6 0 2.101058 0.771639 -0.574953 5 6 0 2.101316 -0.770963 -0.575259 6 6 0 0.802215 -1.296209 0.102015 7 1 0 0.462307 -1.311065 2.321637 8 1 0 0.461870 1.309931 2.322226 9 1 0 0.800889 2.401503 0.149257 10 1 0 2.986904 1.163972 -0.046911 11 1 0 2.987254 -1.163215 -0.047315 12 1 0 0.801445 -2.401473 0.148042 13 1 0 2.164282 -1.158600 -1.607561 14 1 0 2.163836 1.159697 -1.607109 15 6 0 -2.330002 -0.000257 0.314114 16 6 0 -0.389689 -0.779738 -0.784003 17 6 0 -0.389885 0.780060 -0.783658 18 1 0 -2.183752 -0.000488 1.403208 19 1 0 -0.378733 -1.239669 -1.791934 20 1 0 -0.379009 1.240457 -1.791365 21 1 0 -3.373470 -0.000304 -0.030021 22 8 0 -1.687550 1.154880 -0.258028 23 8 0 -1.687292 -1.155003 -0.258547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341824 0.000000 3 C 2.401201 1.512291 0.000000 4 C 2.902951 2.521360 1.556361 0.000000 5 C 2.521335 2.902940 2.534074 1.542603 0.000000 6 C 1.512282 2.401151 2.592469 2.534023 1.556356 7 H 1.079508 2.163854 3.440560 3.925990 3.371953 8 H 2.163848 1.079509 2.245531 3.371993 3.925980 9 H 3.348282 2.183150 1.106227 2.207119 3.504366 10 H 3.351132 2.847351 2.194149 1.103393 2.192576 11 H 2.847265 3.351058 3.293548 2.192580 1.103392 12 H 2.183158 3.348256 3.698012 3.504334 2.207123 13 H 3.472522 3.894773 3.287442 2.190000 1.104479 14 H 3.894759 3.472536 2.190166 1.104480 2.189994 15 C 3.244702 3.244571 3.396208 4.584818 4.584926 16 C 2.473413 2.865358 2.552579 2.941818 2.499751 17 C 2.865513 2.473404 1.572326 2.499685 2.941969 18 H 2.890829 2.890688 3.505272 4.782144 4.782235 19 H 3.458693 3.910238 3.378473 3.416982 2.801897 20 H 3.910366 3.458696 2.232656 2.801817 3.417124 21 H 4.324516 4.324402 4.374017 5.555475 5.555581 22 O 3.416586 2.927943 2.519366 3.821107 4.262043 23 O 2.927949 3.416371 3.512122 4.261884 3.821170 6 7 8 9 10 6 C 0.000000 7 H 2.245547 0.000000 8 H 3.440514 2.620995 0.000000 9 H 3.698014 4.314746 2.455251 0.000000 10 H 3.293559 4.255516 3.465531 2.519648 0.000000 11 H 2.194170 3.465423 4.255437 4.186413 2.327187 12 H 1.106222 2.455304 4.314730 4.802976 4.186482 13 H 2.190162 4.284689 4.943185 4.197569 2.916620 14 H 3.287338 4.943168 4.284732 2.546474 1.763994 15 C 3.396360 3.680401 3.680170 3.949444 5.454838 16 C 1.572389 3.263925 3.839339 3.522605 3.965185 17 C 2.552726 3.839517 3.263857 2.217510 3.477483 18 H 3.505424 3.092370 3.092104 4.031133 5.494951 19 H 2.232684 4.199276 4.912574 4.291604 4.488887 20 H 3.378588 4.912725 4.199230 2.550725 3.791878 21 H 4.374146 4.686318 4.686108 4.819345 6.466078 22 O 3.512321 4.166226 3.361809 2.812877 4.679227 23 O 2.519442 3.361917 4.165956 4.359597 5.222120 11 12 13 14 15 11 H 0.000000 12 H 2.519764 0.000000 13 H 1.763993 2.546409 0.000000 14 H 2.916658 4.197451 2.318298 0.000000 15 C 5.454935 3.949604 5.023264 5.023064 0.000000 16 C 3.477572 2.217551 2.710084 3.310499 2.361835 17 C 3.965298 3.522709 3.310738 2.709924 2.361790 18 H 5.495021 4.031323 5.413996 5.413831 1.098869 19 H 3.792019 2.550709 2.550978 3.500825 3.127145 20 H 4.488995 4.291669 3.501084 2.550791 3.127106 21 H 6.466179 4.819463 5.873412 5.873207 1.098751 22 O 5.222237 4.359774 4.691485 4.080835 1.440290 23 O 4.679323 2.812972 4.080989 4.691231 1.440298 16 17 18 19 20 16 C 0.000000 17 C 1.559797 0.000000 18 H 2.934243 2.934212 0.000000 19 H 1.107963 2.257443 3.873319 0.000000 20 H 2.257450 1.107952 3.873285 2.480126 0.000000 21 H 3.174736 3.174699 1.862679 3.689012 3.688986 22 O 2.388271 1.449383 2.083458 3.130452 2.017604 23 O 1.449379 2.388195 2.083461 2.017615 3.130394 21 22 23 21 H 0.000000 22 O 2.056395 0.000000 23 O 2.056393 2.309883 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): 2.0308146 1.1512072 1.0468973 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 387.0174769308 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000070 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112105038561 A.U. after 10 cycles NFock= 9 Conv=0.42D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002022956 0.001095436 -0.000425906 2 6 0.002029332 -0.001087958 -0.000420289 3 6 -0.008535470 0.000286937 -0.004148133 4 6 -0.004351635 0.000223633 0.002068460 5 6 -0.004363256 -0.000220714 0.002065431 6 6 -0.008556158 -0.000276553 -0.004160685 7 1 0.001839174 0.000265165 -0.000340358 8 1 0.001839535 -0.000264412 -0.000339353 9 1 -0.000714388 0.000308944 -0.000271268 10 1 -0.000796321 -0.000171081 0.001030773 11 1 -0.000798204 0.000169564 0.001031803 12 1 -0.000715404 -0.000308724 -0.000271814 13 1 0.000491415 -0.000202761 0.000378088 14 1 0.000491480 0.000203329 0.000378517 15 6 0.004107225 -0.000002892 -0.000460475 16 6 0.002749883 -0.000033303 0.001243052 17 6 0.002752169 0.000024590 0.001245783 18 1 0.000296952 0.000000017 -0.000019629 19 1 0.000420816 0.000767443 0.001194756 20 1 0.000420804 -0.000766901 0.001188519 21 1 0.000279969 -0.000000189 -0.000090029 22 8 0.004546233 -0.000095452 -0.000440727 23 8 0.004542893 0.000085881 -0.000436515 ------------------------------------------------------------------- Cartesian Forces: Max 0.008556158 RMS 0.002195799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001138596 Magnitude of corrector gradient = 0.0166619444 Magnitude of analytic gradient = 0.0182396769 Magnitude of difference = 0.0080209680 Angle between gradients (degrees)= 26.0713 Pt 16 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009793 at pt 18 Maximum DWI gradient std dev = 0.112575279 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627377 -0.670132 1.468253 2 6 0 0.627158 0.669441 1.468551 3 6 0 0.800306 1.295937 0.101177 4 6 0 2.100940 0.771682 -0.574880 5 6 0 2.101198 -0.771005 -0.575187 6 6 0 0.800663 -1.295885 0.100567 7 1 0 0.454794 -1.308424 2.318972 8 1 0 0.454360 1.307289 2.319561 9 1 0 0.801208 2.402124 0.149700 10 1 0 2.988286 1.162968 -0.049191 11 1 0 2.988636 -1.162211 -0.049593 12 1 0 0.801769 -2.402094 0.148487 13 1 0 2.162047 -1.158888 -1.607558 14 1 0 2.161600 1.159984 -1.607105 15 6 0 -2.329872 -0.000257 0.314063 16 6 0 -0.388299 -0.780262 -0.783125 17 6 0 -0.388494 0.780584 -0.782779 18 1 0 -2.183748 -0.000488 1.403238 19 1 0 -0.371438 -1.244911 -1.782971 20 1 0 -0.371734 1.245692 -1.782428 21 1 0 -3.373697 -0.000304 -0.029574 22 8 0 -1.687424 1.154834 -0.258100 23 8 0 -1.687166 -1.154957 -0.258619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339572 0.000000 3 C 2.400880 1.513997 0.000000 4 C 2.902518 2.521527 1.556774 0.000000 5 C 2.521502 2.902506 2.534174 1.542687 0.000000 6 C 1.513989 2.400831 2.591822 2.534123 1.556770 7 H 1.077462 2.159832 3.438122 3.925687 3.372776 8 H 2.159826 1.077463 2.245225 3.372817 3.925678 9 H 3.347769 2.184457 1.107251 2.207411 3.504879 10 H 3.352131 2.849919 2.197167 1.103103 2.191768 11 H 2.849832 3.352057 3.294542 2.191773 1.103103 12 H 2.184465 3.347743 3.698334 3.504848 2.207413 13 H 3.471989 3.893728 3.286378 2.190264 1.104511 14 H 3.893711 3.472003 2.188568 1.104511 2.190256 15 C 3.244412 3.244282 3.394622 4.584562 4.584670 16 C 2.472333 2.864059 2.550564 2.940784 2.498183 17 C 2.864212 2.472324 1.568507 2.498116 2.940933 18 H 2.890514 2.890374 3.504377 4.782024 4.782115 19 H 3.449414 3.903118 3.373264 3.411567 2.792357 20 H 3.903272 3.449451 2.219047 2.792306 3.411728 21 H 4.324436 4.324323 4.372601 5.555625 5.555731 22 O 3.416006 2.928177 2.517498 3.820846 4.261814 23 O 2.928182 3.415793 3.510535 4.261655 3.820907 6 7 8 9 10 6 C 0.000000 7 H 2.245240 0.000000 8 H 3.438077 2.615712 0.000000 9 H 3.698335 4.312065 2.455049 0.000000 10 H 3.294553 4.258469 3.471685 2.521581 0.000000 11 H 2.197189 3.471575 4.258389 4.186769 2.325179 12 H 1.107248 2.455099 4.312050 4.804218 4.186837 13 H 2.188567 4.284240 4.941709 4.197695 2.915851 14 H 3.286271 4.941690 4.284282 2.545572 1.763665 15 C 3.394773 3.672237 3.672009 3.949951 5.455992 16 C 1.568569 3.257724 3.833354 3.523162 3.964357 17 C 2.550709 3.833528 3.257657 2.216822 3.476637 18 H 3.504528 3.084018 3.083754 4.031608 5.496646 19 H 2.219039 4.184809 4.901677 4.290825 4.482368 20 H 3.373395 4.901850 4.184798 2.538945 3.781624 21 H 4.372728 4.678053 4.677847 4.820128 6.467489 22 O 3.510732 4.159091 3.354820 2.813419 4.680382 23 O 2.517572 3.354924 4.158822 4.360224 5.222690 11 12 13 14 15 11 H 0.000000 12 H 2.521693 0.000000 13 H 1.763665 2.545509 0.000000 14 H 2.915891 4.197576 2.318872 0.000000 15 C 5.456089 3.950115 5.021194 5.020992 0.000000 16 C 3.476729 2.216868 2.706902 3.308396 2.362611 17 C 3.964469 3.523268 3.308636 2.706739 2.362567 18 H 5.496715 4.031802 5.412275 5.412107 1.098934 19 H 3.781737 2.538901 2.541008 3.497246 3.127647 20 H 4.482499 4.290908 3.497518 2.540839 3.127614 21 H 6.467589 4.820250 5.871696 5.871489 1.098934 22 O 5.222806 4.360405 4.689645 4.078581 1.440259 23 O 4.680477 2.813518 4.078737 4.689388 1.440267 16 17 18 19 20 16 C 0.000000 17 C 1.560846 0.000000 18 H 2.934599 2.934567 0.000000 19 H 1.102667 2.259050 3.871044 0.000000 20 H 2.259064 1.102681 3.871024 2.490604 0.000000 21 H 3.176283 3.176246 1.862506 3.692831 3.692802 22 O 2.389136 1.450024 2.083543 3.133022 2.015656 23 O 1.450020 2.389061 2.083546 2.015658 3.132965 21 22 23 21 H 0.000000 22 O 2.056717 0.000000 23 O 2.056714 2.309791 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): 2.0319071 1.1518803 1.0472661 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 387.1050296726 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000069 0.000000 0.000109 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112091948976 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643774 -0.001444195 -0.001825031 2 6 0.001649404 0.001452275 -0.001817922 3 6 -0.006494233 0.000762212 -0.001671362 4 6 -0.004630392 0.000173175 0.001711318 5 6 -0.004641504 -0.000170527 0.001708433 6 6 -0.006513496 -0.000752922 -0.001681957 7 1 0.002032975 -0.000561825 0.000542415 8 1 0.002033058 0.000562074 0.000543440 9 1 -0.000795589 -0.000136615 -0.000296465 10 1 -0.000953756 0.000004773 0.001232209 11 1 -0.000956155 -0.000006161 0.001232808 12 1 -0.000797153 0.000137695 -0.000297118 13 1 0.000668237 -0.000152418 0.000285202 14 1 0.000668428 0.000153243 0.000285182 15 6 0.004177809 -0.000002765 -0.000510051 16 6 0.001715095 0.001109285 0.002473994 17 6 0.001715029 -0.001115500 0.002466111 18 1 0.000315507 -0.000000035 -0.000046389 19 1 -0.000229961 0.000343323 -0.001612359 20 1 -0.000228374 -0.000345295 -0.001606802 21 1 0.000389142 -0.000000156 -0.000118944 22 8 0.004618247 -0.000207573 -0.000500603 23 8 0.004613908 0.000197934 -0.000496109 ------------------------------------------------------------------- Cartesian Forces: Max 0.006513496 RMS 0.001943810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000877390 Magnitude of corrector gradient = 0.0183151451 Magnitude of analytic gradient = 0.0161464997 Magnitude of difference = 0.0069861601 Angle between gradients (degrees)= 22.2664 Pt 16 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008101 at pt 33 Maximum DWI gradient std dev = 0.095797450 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627432 -0.671265 1.467988 2 6 0 0.627212 0.670574 1.468286 3 6 0 0.801873 1.296262 0.102635 4 6 0 2.101063 0.771639 -0.574955 5 6 0 2.101321 -0.770963 -0.575261 6 6 0 0.802231 -1.296211 0.102026 7 1 0 0.462342 -1.311078 2.321654 8 1 0 0.461905 1.309944 2.322242 9 1 0 0.800886 2.401498 0.149254 10 1 0 2.986895 1.163978 -0.046893 11 1 0 2.987245 -1.163222 -0.047298 12 1 0 0.801441 -2.401467 0.148039 13 1 0 2.164298 -1.158600 -1.607562 14 1 0 2.163852 1.159697 -1.607110 15 6 0 -2.330007 -0.000257 0.314115 16 6 0 -0.389697 -0.779737 -0.784008 17 6 0 -0.389893 0.780059 -0.783664 18 1 0 -2.183752 -0.000488 1.403208 19 1 0 -0.378789 -1.239626 -1.792004 20 1 0 -0.379064 1.240415 -1.791434 21 1 0 -3.373469 -0.000304 -0.030025 22 8 0 -1.687554 1.154881 -0.258027 23 8 0 -1.687296 -1.155004 -0.258546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341840 0.000000 3 C 2.401205 1.512281 0.000000 4 C 2.902960 2.521365 1.556359 0.000000 5 C 2.521340 2.902949 2.534073 1.542602 0.000000 6 C 1.512272 2.401155 2.592473 2.534022 1.556354 7 H 1.079518 2.163877 3.440574 3.925998 3.371957 8 H 2.163872 1.079519 2.245533 3.371997 3.925988 9 H 3.348286 2.183141 1.106219 2.207120 3.504363 10 H 3.351126 2.847335 2.194123 1.103393 2.192581 11 H 2.847249 3.351053 3.293538 2.192584 1.103392 12 H 2.183150 3.348260 3.698008 3.504331 2.207124 13 H 3.472530 3.894785 3.287449 2.189999 1.104479 14 H 3.894771 3.472544 2.190175 1.104480 2.189993 15 C 3.244706 3.244575 3.396227 4.584828 4.584936 16 C 2.473420 2.865369 2.552596 2.941829 2.499765 17 C 2.865524 2.473412 1.572354 2.499698 2.941980 18 H 2.890830 2.890689 3.505283 4.782149 4.782241 19 H 3.458766 3.910293 3.378513 3.417025 2.801973 20 H 3.910420 3.458769 2.232763 2.801893 3.417166 21 H 4.324517 4.324404 4.374033 5.555479 5.555585 22 O 3.416592 2.927943 2.519387 3.821117 4.262051 23 O 2.927950 3.416377 3.512139 4.261893 3.821179 6 7 8 9 10 6 C 0.000000 7 H 2.245550 0.000000 8 H 3.440527 2.621022 0.000000 9 H 3.698010 4.314760 2.455255 0.000000 10 H 3.293548 4.255500 3.465499 2.519636 0.000000 11 H 2.194144 3.465390 4.255421 4.186409 2.327200 12 H 1.106214 2.455308 4.314744 4.802965 4.186479 13 H 2.190172 4.284699 4.943199 4.197569 2.916628 14 H 3.287345 4.943182 4.284741 2.546480 1.764000 15 C 3.396379 3.680445 3.680214 3.949442 5.454834 16 C 1.572417 3.263960 3.839373 3.522601 3.965191 17 C 2.552744 3.839551 3.263892 2.217511 3.477487 18 H 3.505435 3.092411 3.092145 4.031129 5.494940 19 H 2.232792 4.199379 4.912646 4.291607 4.488937 20 H 3.378626 4.912796 4.199332 2.550816 3.791958 21 H 4.374162 4.686360 4.686151 4.819339 6.466071 22 O 3.512338 4.166264 3.361846 2.812874 4.679223 23 O 2.519463 3.361954 4.165994 4.359593 5.222119 11 12 13 14 15 11 H 0.000000 12 H 2.519751 0.000000 13 H 1.763998 2.546415 0.000000 14 H 2.916666 4.197451 2.318296 0.000000 15 C 5.454931 3.949602 5.023283 5.023084 0.000000 16 C 3.477577 2.217551 2.710105 3.310515 2.361835 17 C 3.965304 3.522705 3.310754 2.709945 2.361790 18 H 5.495010 4.031319 5.414010 5.413844 1.098869 19 H 3.792101 2.550801 2.551054 3.500851 3.127143 20 H 4.489044 4.291672 3.501110 2.550866 3.127104 21 H 6.466171 4.819458 5.873427 5.873221 1.098748 22 O 5.222236 4.359770 4.691502 4.080855 1.440290 23 O 4.679319 2.812969 4.081008 4.691248 1.440298 16 17 18 19 20 16 C 0.000000 17 C 1.559795 0.000000 18 H 2.934242 2.934211 0.000000 19 H 1.108003 2.257432 3.873336 0.000000 20 H 2.257439 1.107991 3.873302 2.480040 0.000000 21 H 3.174729 3.174691 1.862682 3.688983 3.688957 22 O 2.388270 1.449382 2.083457 3.130433 2.017621 23 O 1.449378 2.388194 2.083460 2.017633 3.130374 21 22 23 21 H 0.000000 22 O 2.056392 0.000000 23 O 2.056389 2.309885 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): 2.0308049 1.1511992 1.0468924 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 387.0166414062 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000070 0.000000 -0.000109 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112104055814 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002025716 0.001114772 -0.000419099 2 6 0.002032103 -0.001107292 -0.000413484 3 6 -0.008551774 0.000283358 -0.004165554 4 6 -0.004351132 0.000224154 0.002071508 5 6 -0.004362759 -0.000221233 0.002068477 6 6 -0.008572460 -0.000272985 -0.004178145 7 1 0.001837971 0.000269324 -0.000345034 8 1 0.001838333 -0.000268571 -0.000344029 9 1 -0.000713175 0.000312407 -0.000270907 10 1 -0.000794392 -0.000172071 0.001029268 11 1 -0.000796274 0.000170554 0.001030300 12 1 -0.000714183 -0.000312200 -0.000271451 13 1 0.000490492 -0.000203022 0.000378847 14 1 0.000490556 0.000203589 0.000379276 15 6 0.004109082 -0.000002898 -0.000460727 16 6 0.002755002 -0.000038180 0.001234104 17 6 0.002757428 0.000029377 0.001237246 18 1 0.000296523 0.000000018 -0.000019394 19 1 0.000425885 0.000770250 0.001216532 20 1 0.000425814 -0.000769590 0.001209869 21 1 0.000278482 -0.000000189 -0.000089865 22 8 0.004548034 -0.000095144 -0.000440972 23 8 0.004544730 0.000085574 -0.000436766 ------------------------------------------------------------------- Cartesian Forces: Max 0.008572460 RMS 0.002199527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001171077 Magnitude of corrector gradient = 0.0166891693 Magnitude of analytic gradient = 0.0182706424 Magnitude of difference = 0.0081183511 Angle between gradients (degrees)= 26.3592 Pt 16 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009889 at pt 18 Maximum DWI gradient std dev = 0.112979684 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627376 -0.670127 1.468255 2 6 0 0.627157 0.669437 1.468553 3 6 0 0.800306 1.295936 0.101174 4 6 0 2.100943 0.771682 -0.574881 5 6 0 2.101200 -0.771005 -0.575188 6 6 0 0.800663 -1.295884 0.100563 7 1 0 0.454780 -1.308419 2.318970 8 1 0 0.454346 1.307284 2.319560 9 1 0 0.801208 2.402125 0.149700 10 1 0 2.988288 1.162966 -0.049191 11 1 0 2.988638 -1.162209 -0.049592 12 1 0 0.801768 -2.402096 0.148488 13 1 0 2.162047 -1.158890 -1.607558 14 1 0 2.161599 1.159986 -1.607106 15 6 0 -2.329874 -0.000257 0.314063 16 6 0 -0.388297 -0.780264 -0.783124 17 6 0 -0.388491 0.780586 -0.782778 18 1 0 -2.183748 -0.000488 1.403239 19 1 0 -0.371413 -1.244922 -1.782935 20 1 0 -0.371709 1.245703 -1.782392 21 1 0 -3.373698 -0.000304 -0.029574 22 8 0 -1.687426 1.154834 -0.258100 23 8 0 -1.687168 -1.154957 -0.258619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339564 0.000000 3 C 2.400879 1.514004 0.000000 4 C 2.902519 2.521532 1.556776 0.000000 5 C 2.521506 2.902508 2.534174 1.542687 0.000000 6 C 1.513995 2.400830 2.591819 2.534123 1.556771 7 H 1.077461 2.159823 3.438120 3.925691 3.372783 8 H 2.159818 1.077463 2.245229 3.372824 3.925682 9 H 3.347766 2.184462 1.107254 2.207414 3.504882 10 H 3.352130 2.849922 2.197170 1.103103 2.191767 11 H 2.849836 3.352056 3.294541 2.191771 1.103103 12 H 2.184471 3.347741 3.698334 3.504851 2.207417 13 H 3.471993 3.893729 3.286377 2.190265 1.104512 14 H 3.893712 3.472006 2.188566 1.104512 2.190257 15 C 3.244413 3.244283 3.394623 4.584567 4.584675 16 C 2.472333 2.864058 2.550562 2.940785 2.498184 17 C 2.864211 2.472324 1.568501 2.498116 2.940934 18 H 2.890513 2.890372 3.504378 4.782027 4.782118 19 H 3.449377 3.903086 3.373240 3.411544 2.792323 20 H 3.903240 3.449414 2.219001 2.792273 3.411706 21 H 4.324436 4.324324 4.372601 5.555629 5.555735 22 O 3.416005 2.928179 2.517498 3.820850 4.261818 23 O 2.928185 3.415792 3.510534 4.261660 3.820912 6 7 8 9 10 6 C 0.000000 7 H 2.245244 0.000000 8 H 3.438075 2.615703 0.000000 9 H 3.698335 4.312063 2.455052 0.000000 10 H 3.294552 4.258473 3.471695 2.521585 0.000000 11 H 2.197192 3.471585 4.258393 4.186770 2.325175 12 H 1.107250 2.455101 4.312047 4.804221 4.186838 13 H 2.188564 4.284244 4.941711 4.197698 2.915853 14 H 3.286271 4.941692 4.284286 2.545573 1.763667 15 C 3.394774 3.672225 3.671997 3.949953 5.455996 16 C 1.568564 3.257716 3.833347 3.523164 3.964357 17 C 2.550706 3.833521 3.257650 2.216820 3.476637 18 H 3.504529 3.084004 3.083740 4.031609 5.496647 19 H 2.218991 4.184764 4.901642 4.290812 4.482342 20 H 3.373372 4.901815 4.184754 2.538903 3.781589 21 H 4.372728 4.678041 4.677834 4.820129 6.467492 22 O 3.510732 4.159081 3.354811 2.813420 4.680386 23 O 2.517573 3.354915 4.158812 4.360226 5.222692 11 12 13 14 15 11 H 0.000000 12 H 2.521697 0.000000 13 H 1.763667 2.545509 0.000000 14 H 2.915892 4.197579 2.318876 0.000000 15 C 5.456093 3.950117 5.021196 5.020994 0.000000 16 C 3.476728 2.216866 2.706899 3.308396 2.362616 17 C 3.964469 3.523270 3.308636 2.706736 2.362571 18 H 5.496716 4.031802 5.412276 5.412108 1.098934 19 H 3.781701 2.538858 2.540980 3.497235 3.127644 20 H 4.482473 4.290895 3.497507 2.540812 3.127611 21 H 6.467592 4.820252 5.871697 5.871490 1.098933 22 O 5.222809 4.360407 4.689648 4.078582 1.440259 23 O 4.680481 2.813519 4.078738 4.689390 1.440267 16 17 18 19 20 16 C 0.000000 17 C 1.560849 0.000000 18 H 2.934600 2.934568 0.000000 19 H 1.102639 2.259045 3.871030 0.000000 20 H 2.259060 1.102654 3.871010 2.490625 0.000000 21 H 3.176286 3.176250 1.862507 3.692839 3.692810 22 O 2.389140 1.450027 2.083543 3.133024 2.015647 23 O 1.450022 2.389064 2.083546 2.015649 3.132967 21 22 23 21 H 0.000000 22 O 2.056716 0.000000 23 O 2.056714 2.309791 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): 2.0319092 1.1518795 1.0472653 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 387.1051396238 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000069 0.000000 0.000110 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112091474998 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643519 -0.001455360 -0.001828055 2 6 0.001649142 0.001463437 -0.001820941 3 6 -0.006491211 0.000762730 -0.001664648 4 6 -0.004631631 0.000173400 0.001711229 5 6 -0.004642744 -0.000170754 0.001708344 6 6 -0.006510487 -0.000753425 -0.001675218 7 1 0.002033431 -0.000562687 0.000542819 8 1 0.002033513 0.000562936 0.000543843 9 1 -0.000795423 -0.000137999 -0.000296409 10 1 -0.000953858 0.000005050 0.001232175 11 1 -0.000956257 -0.000006436 0.001232773 12 1 -0.000796990 0.000139087 -0.000297064 13 1 0.000668693 -0.000152197 0.000285379 14 1 0.000668884 0.000153022 0.000285358 15 6 0.004179210 -0.000002760 -0.000510467 16 6 0.001713410 0.001114761 0.002483966 17 6 0.001713243 -0.001120918 0.002475789 18 1 0.000315351 -0.000000036 -0.000046425 19 1 -0.000232198 0.000339463 -0.001625910 20 1 -0.000230571 -0.000341517 -0.001620055 21 1 0.000388900 -0.000000155 -0.000118977 22 8 0.004619220 -0.000207946 -0.000501002 23 8 0.004614855 0.000198306 -0.000496503 ------------------------------------------------------------------- Cartesian Forces: Max 0.006510487 RMS 0.001944622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000892054 Magnitude of corrector gradient = 0.0183377991 Magnitude of analytic gradient = 0.0161532451 Magnitude of difference = 0.0070367316 Angle between gradients (degrees)= 22.4107 Pt 16 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008035 at pt 33 Maximum DWI gradient std dev = 0.096107441 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627432 -0.671269 1.467989 2 6 0 0.627212 0.670578 1.468286 3 6 0 0.801879 1.296263 0.102639 4 6 0 2.101065 0.771639 -0.574956 5 6 0 2.101323 -0.770962 -0.575262 6 6 0 0.802237 -1.296211 0.102030 7 1 0 0.462355 -1.311083 2.321660 8 1 0 0.461918 1.309949 2.322248 9 1 0 0.800885 2.401496 0.149252 10 1 0 2.986891 1.163980 -0.046887 11 1 0 2.987242 -1.163224 -0.047291 12 1 0 0.801440 -2.401465 0.148037 13 1 0 2.164304 -1.158599 -1.607563 14 1 0 2.163858 1.159697 -1.607111 15 6 0 -2.330008 -0.000257 0.314116 16 6 0 -0.389700 -0.779736 -0.784010 17 6 0 -0.389896 0.780058 -0.783666 18 1 0 -2.183752 -0.000488 1.403208 19 1 0 -0.378811 -1.239609 -1.792031 20 1 0 -0.379086 1.240398 -1.791460 21 1 0 -3.373469 -0.000304 -0.030026 22 8 0 -1.687555 1.154881 -0.258027 23 8 0 -1.687297 -1.155004 -0.258546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341846 0.000000 3 C 2.401206 1.512277 0.000000 4 C 2.902964 2.521367 1.556358 0.000000 5 C 2.521342 2.902952 2.534073 1.542601 0.000000 6 C 1.512268 2.401156 2.592474 2.534022 1.556353 7 H 1.079522 2.163886 3.440578 3.926001 3.371958 8 H 2.163880 1.079523 2.245534 3.371998 3.925991 9 H 3.348288 2.183138 1.106216 2.207120 3.504362 10 H 3.351124 2.847329 2.194114 1.103394 2.192582 11 H 2.847244 3.351051 3.293534 2.192586 1.103393 12 H 2.183147 3.348262 3.698006 3.504330 2.207124 13 H 3.472533 3.894790 3.287452 2.189999 1.104479 14 H 3.894775 3.472547 2.190179 1.104480 2.189992 15 C 3.244708 3.244577 3.396234 4.584832 4.584940 16 C 2.473423 2.865373 2.552603 2.941832 2.499769 17 C 2.865528 2.473415 1.572365 2.499703 2.941984 18 H 2.890830 2.890689 3.505287 4.782151 4.782243 19 H 3.458795 3.910315 3.378528 3.417042 2.802003 20 H 3.910441 3.458797 2.232803 2.801922 3.417182 21 H 4.324518 4.324405 4.374039 5.555481 5.555587 22 O 3.416594 2.927944 2.519395 3.821120 4.262054 23 O 2.927950 3.416380 3.512145 4.261896 3.821183 6 7 8 9 10 6 C 0.000000 7 H 2.245551 0.000000 8 H 3.440532 2.621032 0.000000 9 H 3.698009 4.314765 2.455257 0.000000 10 H 3.293544 4.255495 3.465487 2.519631 0.000000 11 H 2.194135 3.465378 4.255416 4.186408 2.327204 12 H 1.106211 2.455310 4.314749 4.802961 4.186477 13 H 2.190176 4.284702 4.943204 4.197569 2.916631 14 H 3.287348 4.943187 4.284745 2.546482 1.764001 15 C 3.396386 3.680460 3.680229 3.949441 5.454832 16 C 1.572427 3.263972 3.839385 3.522600 3.965193 17 C 2.552750 3.839563 3.263904 2.217511 3.477489 18 H 3.505438 3.092426 3.092160 4.031128 5.494936 19 H 2.232833 4.199419 4.912674 4.291609 4.488956 20 H 3.378641 4.912823 4.199371 2.550851 3.791989 21 H 4.374167 4.686376 4.686166 4.819337 6.466068 22 O 3.512344 4.166278 3.361859 2.812873 4.679221 23 O 2.519471 3.361967 4.166007 4.359592 5.222119 11 12 13 14 15 11 H 0.000000 12 H 2.519747 0.000000 13 H 1.764000 2.546418 0.000000 14 H 2.916669 4.197451 2.318296 0.000000 15 C 5.454930 3.949601 5.023290 5.023091 0.000000 16 C 3.477579 2.217551 2.710113 3.310522 2.361835 17 C 3.965306 3.522704 3.310761 2.709953 2.361790 18 H 5.495005 4.031317 5.414015 5.413849 1.098869 19 H 3.792132 2.550836 2.551083 3.500861 3.127142 20 H 4.489063 4.291673 3.501119 2.550894 3.127103 21 H 6.466168 4.819456 5.873432 5.873227 1.098747 22 O 5.222236 4.359769 4.691509 4.080862 1.440291 23 O 4.679317 2.812968 4.081016 4.691254 1.440299 16 17 18 19 20 16 C 0.000000 17 C 1.559795 0.000000 18 H 2.934242 2.934210 0.000000 19 H 1.108019 2.257428 3.873343 0.000000 20 H 2.257435 1.108007 3.873309 2.480007 0.000000 21 H 3.174726 3.174689 1.862683 3.688972 3.688946 22 O 2.388269 1.449382 2.083456 3.130425 2.017628 23 O 1.449378 2.388194 2.083459 2.017640 3.130367 21 22 23 21 H 0.000000 22 O 2.056391 0.000000 23 O 2.056388 2.309885 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): 2.0308012 1.1511961 1.0468905 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 387.0163261838 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000069 0.000000 -0.000110 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112103679691 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002026733 0.001122210 -0.000416677 2 6 0.002033125 -0.001114729 -0.000411061 3 6 -0.008557868 0.000282043 -0.004172082 4 6 -0.004350974 0.000224341 0.002072644 5 6 -0.004362603 -0.000221420 0.002069611 6 6 -0.008578550 -0.000271679 -0.004184695 7 1 0.001837523 0.000270787 -0.000346678 8 1 0.001837885 -0.000270034 -0.000345674 9 1 -0.000712713 0.000313709 -0.000270771 10 1 -0.000793642 -0.000172427 0.001028719 11 1 -0.000795524 0.000170911 0.001029752 12 1 -0.000713717 -0.000313509 -0.000271312 13 1 0.000490152 -0.000203121 0.000379119 14 1 0.000490217 0.000203687 0.000379548 15 6 0.004109807 -0.000002903 -0.000460829 16 6 0.002756785 -0.000039973 0.001230491 17 6 0.002759299 0.000031113 0.001233890 18 1 0.000296360 0.000000019 -0.000019306 19 1 0.000427844 0.000771367 0.001224989 20 1 0.000427737 -0.000770631 0.001218060 21 1 0.000277922 -0.000000189 -0.000089804 22 8 0.004548742 -0.000095040 -0.000441068 23 8 0.004545460 0.000085470 -0.000436866 ------------------------------------------------------------------- Cartesian Forces: Max 0.008578550 RMS 0.002200930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001183491 Magnitude of corrector gradient = 0.0166996982 Magnitude of analytic gradient = 0.0182822986 Magnitude of difference = 0.0081548133 Angle between gradients (degrees)= 26.4666 Pt 16 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009926 at pt 18 Maximum DWI gradient std dev = 0.113129919 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627376 -0.670126 1.468256 2 6 0 0.627157 0.669435 1.468553 3 6 0 0.800306 1.295935 0.101173 4 6 0 2.100944 0.771681 -0.574881 5 6 0 2.101201 -0.771005 -0.575188 6 6 0 0.800662 -1.295883 0.100562 7 1 0 0.454775 -1.308418 2.318970 8 1 0 0.454341 1.307282 2.319559 9 1 0 0.801207 2.402126 0.149700 10 1 0 2.988289 1.162966 -0.049190 11 1 0 2.988639 -1.162208 -0.049592 12 1 0 0.801768 -2.402096 0.148488 13 1 0 2.162047 -1.158890 -1.607559 14 1 0 2.161599 1.159987 -1.607106 15 6 0 -2.329875 -0.000257 0.314063 16 6 0 -0.388296 -0.780265 -0.783124 17 6 0 -0.388491 0.780586 -0.782778 18 1 0 -2.183748 -0.000488 1.403239 19 1 0 -0.371404 -1.244926 -1.782921 20 1 0 -0.371700 1.245707 -1.782379 21 1 0 -3.373699 -0.000304 -0.029574 22 8 0 -1.687427 1.154834 -0.258100 23 8 0 -1.687168 -1.154957 -0.258619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339561 0.000000 3 C 2.400878 1.514006 0.000000 4 C 2.902520 2.521533 1.556776 0.000000 5 C 2.521508 2.902508 2.534174 1.542687 0.000000 6 C 1.513997 2.400829 2.591818 2.534123 1.556771 7 H 1.077461 2.159820 3.438120 3.925692 3.372786 8 H 2.159815 1.077462 2.245230 3.372826 3.925683 9 H 3.347766 2.184465 1.107255 2.207415 3.504883 10 H 3.352130 2.849923 2.197171 1.103102 2.191766 11 H 2.849837 3.352056 3.294541 2.191771 1.103103 12 H 2.184473 3.347740 3.698335 3.504852 2.207418 13 H 3.471994 3.893729 3.286377 2.190266 1.104512 14 H 3.893713 3.472007 2.188565 1.104512 2.190258 15 C 3.244413 3.244283 3.394623 4.584569 4.584677 16 C 2.472333 2.864057 2.550561 2.940785 2.498184 17 C 2.864210 2.472324 1.568499 2.498116 2.940934 18 H 2.890512 2.890372 3.504378 4.782028 4.782119 19 H 3.449363 3.903074 3.373231 3.411535 2.792310 20 H 3.903228 3.449401 2.218983 2.792261 3.411697 21 H 4.324436 4.324324 4.372601 5.555631 5.555736 22 O 3.416005 2.928180 2.517498 3.820852 4.261819 23 O 2.928186 3.415792 3.510534 4.261661 3.820914 6 7 8 9 10 6 C 0.000000 7 H 2.245246 0.000000 8 H 3.438075 2.615700 0.000000 9 H 3.698335 4.312062 2.455053 0.000000 10 H 3.294552 4.258475 3.471699 2.521587 0.000000 11 H 2.197192 3.471588 4.258395 4.186771 2.325174 12 H 1.107251 2.455102 4.312047 4.804222 4.186838 13 H 2.188563 4.284246 4.941712 4.197699 2.915854 14 H 3.286270 4.941694 4.284288 2.545573 1.763668 15 C 3.394775 3.672221 3.671993 3.949954 5.455997 16 C 1.568562 3.257714 3.833345 3.523164 3.964357 17 C 2.550705 3.833519 3.257647 2.216819 3.476637 18 H 3.504529 3.083999 3.083735 4.031609 5.496648 19 H 2.218973 4.184747 4.901629 4.290807 4.482332 20 H 3.373363 4.901803 4.184738 2.538887 3.781576 21 H 4.372728 4.678036 4.677830 4.820130 6.467493 22 O 3.510732 4.159077 3.354808 2.813421 4.680387 23 O 2.517573 3.354912 4.158809 4.360227 5.222693 11 12 13 14 15 11 H 0.000000 12 H 2.521698 0.000000 13 H 1.763668 2.545510 0.000000 14 H 2.915893 4.197581 2.318877 0.000000 15 C 5.456094 3.950118 5.021197 5.020995 0.000000 16 C 3.476728 2.216865 2.706899 3.308396 2.362617 17 C 3.964469 3.523271 3.308636 2.706736 2.362573 18 H 5.496717 4.031802 5.412276 5.412108 1.098934 19 H 3.781687 2.538841 2.540969 3.497230 3.127643 20 H 4.482464 4.290890 3.497502 2.540802 3.127610 21 H 6.467593 4.820252 5.871698 5.871491 1.098933 22 O 5.222810 4.360408 4.689649 4.078583 1.440259 23 O 4.680482 2.813520 4.078739 4.689391 1.440267 16 17 18 19 20 16 C 0.000000 17 C 1.560851 0.000000 18 H 2.934601 2.934569 0.000000 19 H 1.102628 2.259044 3.871024 0.000000 20 H 2.259059 1.102643 3.871005 2.490633 0.000000 21 H 3.176288 3.176252 1.862507 3.692842 3.692813 22 O 2.389141 1.450028 2.083543 3.133024 2.015644 23 O 1.450024 2.389066 2.083546 2.015645 3.132968 21 22 23 21 H 0.000000 22 O 2.056716 0.000000 23 O 2.056713 2.309791 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): 2.0319100 1.1518792 1.0472650 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 387.1051797268 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000069 0.000000 0.000111 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112091297601 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643439 -0.001459612 -0.001829107 2 6 0.001649058 0.001467689 -0.001821993 3 6 -0.006490136 0.000762903 -0.001662158 4 6 -0.004632086 0.000173491 0.001711210 5 6 -0.004643199 -0.000170846 0.001708325 6 6 -0.006509420 -0.000753589 -0.001672713 7 1 0.002033601 -0.000562942 0.000542885 8 1 0.002033684 0.000563191 0.000543909 9 1 -0.000795356 -0.000138516 -0.000296386 10 1 -0.000953894 0.000005146 0.001232149 11 1 -0.000956292 -0.000006532 0.001232746 12 1 -0.000796925 0.000139608 -0.000297043 13 1 0.000668859 -0.000152114 0.000285454 14 1 0.000669049 0.000152939 0.000285432 15 6 0.004179736 -0.000002758 -0.000510622 16 6 0.001712845 0.001116834 0.002487872 17 6 0.001712614 -0.001122954 0.002479512 18 1 0.000315291 -0.000000037 -0.000046438 19 1 -0.000233048 0.000337950 -0.001631148 20 1 -0.000231396 -0.000340057 -0.001625106 21 1 0.000388803 -0.000000155 -0.000118988 22 8 0.004619578 -0.000208081 -0.000501149 23 8 0.004615196 0.000198441 -0.000496647 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509420 RMS 0.001944941 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000897586 Magnitude of corrector gradient = 0.0183462529 Magnitude of analytic gradient = 0.0161558914 Magnitude of difference = 0.0070555896 Angle between gradients (degrees)= 22.4645 Pt 16 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008011 at pt 33 Maximum DWI gradient std dev = 0.096224706 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627432 -0.671270 1.467989 2 6 0 0.627212 0.670579 1.468286 3 6 0 0.801881 1.296263 0.102641 4 6 0 2.101066 0.771639 -0.574956 5 6 0 2.101324 -0.770962 -0.575263 6 6 0 0.802239 -1.296212 0.102031 7 1 0 0.462359 -1.311085 2.321662 8 1 0 0.461922 1.309951 2.322250 9 1 0 0.800884 2.401495 0.149252 10 1 0 2.986890 1.163981 -0.046884 11 1 0 2.987241 -1.163225 -0.047289 12 1 0 0.801440 -2.401464 0.148037 13 1 0 2.164306 -1.158599 -1.607563 14 1 0 2.163860 1.159697 -1.607111 15 6 0 -2.330009 -0.000257 0.314116 16 6 0 -0.389701 -0.779736 -0.784011 17 6 0 -0.389897 0.780058 -0.783666 18 1 0 -2.183753 -0.000488 1.403208 19 1 0 -0.378819 -1.239603 -1.792041 20 1 0 -0.379094 1.240392 -1.791470 21 1 0 -3.373469 -0.000304 -0.030027 22 8 0 -1.687556 1.154881 -0.258027 23 8 0 -1.687298 -1.155004 -0.258546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341849 0.000000 3 C 2.401206 1.512276 0.000000 4 C 2.902965 2.521368 1.556358 0.000000 5 C 2.521343 2.902953 2.534073 1.542601 0.000000 6 C 1.512266 2.401156 2.592475 2.534022 1.556353 7 H 1.079523 2.163889 3.440580 3.926002 3.371959 8 H 2.163883 1.079524 2.245535 3.371999 3.925993 9 H 3.348289 2.183137 1.106215 2.207120 3.504362 10 H 3.351124 2.847327 2.194110 1.103394 2.192583 11 H 2.847241 3.351050 3.293532 2.192586 1.103393 12 H 2.183146 3.348263 3.698006 3.504330 2.207124 13 H 3.472534 3.894791 3.287453 2.189999 1.104479 14 H 3.894777 3.472548 2.190180 1.104480 2.189992 15 C 3.244709 3.244578 3.396236 4.584833 4.584942 16 C 2.473424 2.865374 2.552605 2.941834 2.499771 17 C 2.865530 2.473416 1.572368 2.499705 2.941985 18 H 2.890831 2.890690 3.505288 4.782152 4.782244 19 H 3.458806 3.910323 3.378534 3.417048 2.802014 20 H 3.910449 3.458807 2.232818 2.801933 3.417188 21 H 4.324518 4.324405 4.374041 5.555482 5.555588 22 O 3.416595 2.927944 2.519398 3.821122 4.262056 23 O 2.927950 3.416381 3.512147 4.261897 3.821184 6 7 8 9 10 6 C 0.000000 7 H 2.245551 0.000000 8 H 3.440534 2.621035 0.000000 9 H 3.698009 4.314767 2.455257 0.000000 10 H 3.293543 4.255493 3.465482 2.519629 0.000000 11 H 2.194131 3.465374 4.255414 4.186408 2.327206 12 H 1.106210 2.455310 4.314751 4.802959 4.186477 13 H 2.190177 4.284703 4.943206 4.197569 2.916632 14 H 3.287349 4.943189 4.284746 2.546483 1.764002 15 C 3.396389 3.680466 3.680235 3.949441 5.454832 16 C 1.572431 3.263976 3.839390 3.522599 3.965194 17 C 2.552753 3.839568 3.263909 2.217510 3.477490 18 H 3.505440 3.092431 3.092165 4.031127 5.494934 19 H 2.232849 4.199433 4.912684 4.291610 4.488963 20 H 3.378647 4.912833 4.199385 2.550864 3.792000 21 H 4.374170 4.686381 4.686171 4.819337 6.466066 22 O 3.512346 4.166283 3.361864 2.812873 4.679221 23 O 2.519474 3.361972 4.166012 4.359591 5.222119 11 12 13 14 15 11 H 0.000000 12 H 2.519745 0.000000 13 H 1.764001 2.546419 0.000000 14 H 2.916670 4.197451 2.318296 0.000000 15 C 5.454929 3.949601 5.023293 5.023093 0.000000 16 C 3.477579 2.217551 2.710115 3.310524 2.361835 17 C 3.965307 3.522703 3.310763 2.709956 2.361790 18 H 5.495004 4.031317 5.414017 5.413851 1.098869 19 H 3.792144 2.550850 2.551094 3.500865 3.127142 20 H 4.489070 4.291674 3.501123 2.550905 3.127103 21 H 6.466167 4.819455 5.873434 5.873229 1.098747 22 O 5.222236 4.359768 4.691511 4.080865 1.440291 23 O 4.679317 2.812967 4.081018 4.691256 1.440299 16 17 18 19 20 16 C 0.000000 17 C 1.559795 0.000000 18 H 2.934242 2.934210 0.000000 19 H 1.108025 2.257426 3.873346 0.000000 20 H 2.257433 1.108012 3.873311 2.479995 0.000000 21 H 3.174725 3.174688 1.862683 3.688968 3.688942 22 O 2.388269 1.449382 2.083456 3.130422 2.017630 23 O 1.449378 2.388194 2.083459 2.017642 3.130364 21 22 23 21 H 0.000000 22 O 2.056390 0.000000 23 O 2.056388 2.309886 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): 2.0307999 1.1511950 1.0468898 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 387.0162099130 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000069 0.000000 -0.000111 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112103539584 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002027099 0.001125010 -0.000415836 2 6 0.002033495 -0.001117528 -0.000410219 3 6 -0.008560094 0.000281570 -0.004174479 4 6 -0.004350924 0.000224407 0.002073058 5 6 -0.004362554 -0.000221485 0.002070024 6 6 -0.008580773 -0.000271214 -0.004187106 7 1 0.001837359 0.000271287 -0.000347238 8 1 0.001837721 -0.000270534 -0.000346233 9 1 -0.000712542 0.000314187 -0.000270721 10 1 -0.000793361 -0.000172553 0.001028523 11 1 -0.000795243 0.000171037 0.001029556 12 1 -0.000713544 -0.000313992 -0.000271261 13 1 0.000490030 -0.000203158 0.000379214 14 1 0.000490094 0.000203723 0.000379644 15 6 0.004110079 -0.000002905 -0.000460869 16 6 0.002757387 -0.000040632 0.001229045 17 6 0.002759958 0.000031736 0.001232605 18 1 0.000296299 0.000000020 -0.000019274 19 1 0.000428587 0.000771812 0.001228227 20 1 0.000428457 -0.000771028 0.001221132 21 1 0.000277717 -0.000000189 -0.000089782 22 8 0.004549010 -0.000095005 -0.000441105 23 8 0.004545742 0.000085435 -0.000436905 ------------------------------------------------------------------- Cartesian Forces: Max 0.008580773 RMS 0.002201446 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001188100 Magnitude of corrector gradient = 0.0167036389 Magnitude of analytic gradient = 0.0182865824 Magnitude of difference = 0.0081681919 Angle between gradients (degrees)= 26.5060 Pt 16 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009939 at pt 18 Maximum DWI gradient std dev = 0.113184697 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627375 -0.670125 1.468256 2 6 0 0.627156 0.669434 1.468554 3 6 0 0.800306 1.295935 0.101172 4 6 0 2.100944 0.771681 -0.574882 5 6 0 2.101202 -0.771005 -0.575188 6 6 0 0.800662 -1.295883 0.100561 7 1 0 0.454773 -1.308417 2.318969 8 1 0 0.454339 1.307282 2.319559 9 1 0 0.801207 2.402126 0.149700 10 1 0 2.988289 1.162965 -0.049190 11 1 0 2.988639 -1.162208 -0.049592 12 1 0 0.801768 -2.402096 0.148488 13 1 0 2.162047 -1.158891 -1.607559 14 1 0 2.161599 1.159987 -1.607106 15 6 0 -2.329875 -0.000257 0.314063 16 6 0 -0.388296 -0.780265 -0.783124 17 6 0 -0.388490 0.780586 -0.782778 18 1 0 -2.183748 -0.000488 1.403239 19 1 0 -0.371400 -1.244927 -1.782915 20 1 0 -0.371697 1.245708 -1.782374 21 1 0 -3.373699 -0.000304 -0.029574 22 8 0 -1.687427 1.154834 -0.258100 23 8 0 -1.687169 -1.154957 -0.258619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339559 0.000000 3 C 2.400878 1.514007 0.000000 4 C 2.902520 2.521534 1.556776 0.000000 5 C 2.521509 2.902509 2.534174 1.542686 0.000000 6 C 1.513998 2.400829 2.591818 2.534123 1.556771 7 H 1.077461 2.159819 3.438120 3.925693 3.372787 8 H 2.159814 1.077462 2.245231 3.372827 3.925684 9 H 3.347765 2.184465 1.107255 2.207416 3.504884 10 H 3.352130 2.849924 2.197171 1.103102 2.191766 11 H 2.849837 3.352056 3.294541 2.191771 1.103103 12 H 2.184474 3.347740 3.698335 3.504852 2.207418 13 H 3.471994 3.893729 3.286376 2.190266 1.104512 14 H 3.893713 3.472008 2.188565 1.104512 2.190258 15 C 3.244413 3.244283 3.394624 4.584569 4.584677 16 C 2.472333 2.864057 2.550561 2.940786 2.498184 17 C 2.864210 2.472324 1.568498 2.498116 2.940935 18 H 2.890512 2.890371 3.504378 4.782028 4.782120 19 H 3.449357 3.903069 3.373227 3.411531 2.792305 20 H 3.903224 3.449395 2.218977 2.792256 3.411694 21 H 4.324436 4.324324 4.372602 5.555632 5.555737 22 O 3.416005 2.928181 2.517499 3.820853 4.261820 23 O 2.928186 3.415791 3.510534 4.261662 3.820914 6 7 8 9 10 6 C 0.000000 7 H 2.245246 0.000000 8 H 3.438075 2.615699 0.000000 9 H 3.698335 4.312062 2.455054 0.000000 10 H 3.294551 4.258475 3.471700 2.521587 0.000000 11 H 2.197193 3.471590 4.258395 4.186771 2.325173 12 H 1.107252 2.455103 4.312046 4.804223 4.186839 13 H 2.188563 4.284246 4.941713 4.197700 2.915854 14 H 3.286270 4.941694 4.284289 2.545573 1.763669 15 C 3.394775 3.672220 3.671991 3.949954 5.455998 16 C 1.568561 3.257713 3.833344 3.523165 3.964357 17 C 2.550705 3.833518 3.257647 2.216819 3.476637 18 H 3.504529 3.083997 3.083733 4.031609 5.496648 19 H 2.218966 4.184740 4.901624 4.290805 4.482328 20 H 3.373360 4.901798 4.184732 2.538881 3.781571 21 H 4.372728 4.678035 4.677829 4.820130 6.467493 22 O 3.510732 4.159076 3.354807 2.813421 4.680388 23 O 2.517573 3.354911 4.158807 4.360227 5.222694 11 12 13 14 15 11 H 0.000000 12 H 2.521699 0.000000 13 H 1.763669 2.545510 0.000000 14 H 2.915893 4.197581 2.318878 0.000000 15 C 5.456095 3.950119 5.021198 5.020996 0.000000 16 C 3.476728 2.216865 2.706898 3.308396 2.362618 17 C 3.964469 3.523271 3.308636 2.706735 2.362573 18 H 5.496717 4.031802 5.412276 5.412108 1.098934 19 H 3.781682 2.538835 2.540966 3.497228 3.127643 20 H 4.482460 4.290889 3.497501 2.540798 3.127610 21 H 6.467593 4.820252 5.871698 5.871491 1.098933 22 O 5.222810 4.360408 4.689649 4.078583 1.440259 23 O 4.680483 2.813520 4.078739 4.689392 1.440267 16 17 18 19 20 16 C 0.000000 17 C 1.560851 0.000000 18 H 2.934601 2.934569 0.000000 19 H 1.102624 2.259043 3.871022 0.000000 20 H 2.259058 1.102639 3.871003 2.490636 0.000000 21 H 3.176288 3.176252 1.862507 3.692843 3.692814 22 O 2.389142 1.450029 2.083542 3.133024 2.015642 23 O 1.450024 2.389066 2.083546 2.015644 3.132968 21 22 23 21 H 0.000000 22 O 2.056716 0.000000 23 O 2.056713 2.309791 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): 2.0319102 1.1518791 1.0472649 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 387.1051943079 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000069 0.000000 0.000111 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112091232183 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643414 -0.001461206 -0.001829467 2 6 0.001649031 0.001469282 -0.001822354 3 6 -0.006489756 0.000762960 -0.001661247 4 6 -0.004632250 0.000173527 0.001711207 5 6 -0.004643364 -0.000170882 0.001708323 6 6 -0.006509044 -0.000753639 -0.001671793 7 1 0.002033665 -0.000563012 0.000542881 8 1 0.002033747 0.000563262 0.000543904 9 1 -0.000795330 -0.000138705 -0.000296377 10 1 -0.000953907 0.000005179 0.001232136 11 1 -0.000956305 -0.000006565 0.001232733 12 1 -0.000796900 0.000139801 -0.000297035 13 1 0.000668918 -0.000152083 0.000285485 14 1 0.000669109 0.000152908 0.000285462 15 6 0.004179929 -0.000002756 -0.000510678 16 6 0.001712664 0.001117606 0.002489383 17 6 0.001712393 -0.001123702 0.002480908 18 1 0.000315268 -0.000000037 -0.000046442 19 1 -0.000233369 0.000337367 -0.001633149 20 1 -0.000231701 -0.000339508 -0.001626991 21 1 0.000388765 -0.000000155 -0.000118991 22 8 0.004619708 -0.000208129 -0.000501202 23 8 0.004615316 0.000198489 -0.000496699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006509044 RMS 0.001945062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000899632 Magnitude of corrector gradient = 0.0183493489 Magnitude of analytic gradient = 0.0161569023 Magnitude of difference = 0.0070625160 Angle between gradients (degrees)= 22.4843 Pt 16 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008002 at pt 33 Maximum DWI gradient std dev = 0.096268583 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627432 -0.671270 1.467989 2 6 0 0.627212 0.670579 1.468286 3 6 0 0.801882 1.296263 0.102641 4 6 0 2.101066 0.771639 -0.574956 5 6 0 2.101324 -0.770962 -0.575263 6 6 0 0.802240 -1.296212 0.102032 7 1 0 0.462361 -1.311085 2.321662 8 1 0 0.461924 1.309951 2.322251 9 1 0 0.800884 2.401495 0.149251 10 1 0 2.986890 1.163982 -0.046883 11 1 0 2.987240 -1.163225 -0.047288 12 1 0 0.801440 -2.401464 0.148036 13 1 0 2.164306 -1.158599 -1.607563 14 1 0 2.163861 1.159697 -1.607111 15 6 0 -2.330009 -0.000257 0.314116 16 6 0 -0.389701 -0.779736 -0.784011 17 6 0 -0.389897 0.780058 -0.783667 18 1 0 -2.183753 -0.000488 1.403208 19 1 0 -0.378823 -1.239601 -1.792045 20 1 0 -0.379097 1.240390 -1.791473 21 1 0 -3.373469 -0.000304 -0.030027 22 8 0 -1.687556 1.154881 -0.258027 23 8 0 -1.687298 -1.155004 -0.258546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341849 0.000000 3 C 2.401207 1.512275 0.000000 4 C 2.902965 2.521368 1.556358 0.000000 5 C 2.521343 2.902954 2.534073 1.542601 0.000000 6 C 1.512266 2.401157 2.592475 2.534022 1.556353 7 H 1.079523 2.163890 3.440580 3.926002 3.371959 8 H 2.163884 1.079524 2.245535 3.371999 3.925993 9 H 3.348289 2.183136 1.106215 2.207120 3.504361 10 H 3.351123 2.847326 2.194109 1.103394 2.192583 11 H 2.847241 3.351050 3.293532 2.192587 1.103393 12 H 2.183145 3.348263 3.698006 3.504330 2.207124 13 H 3.472534 3.894792 3.287453 2.189999 1.104479 14 H 3.894778 3.472549 2.190181 1.104480 2.189992 15 C 3.244709 3.244578 3.396237 4.584834 4.584942 16 C 2.473424 2.865375 2.552606 2.941834 2.499772 17 C 2.865530 2.473416 1.572370 2.499706 2.941986 18 H 2.890831 2.890690 3.505289 4.782152 4.782244 19 H 3.458810 3.910326 3.378536 3.417051 2.802018 20 H 3.910452 3.458811 2.232824 2.801937 3.417191 21 H 4.324518 4.324405 4.374042 5.555482 5.555588 22 O 3.416595 2.927944 2.519399 3.821122 4.262056 23 O 2.927950 3.416381 3.512148 4.261897 3.821185 6 7 8 9 10 6 C 0.000000 7 H 2.245551 0.000000 8 H 3.440534 2.621036 0.000000 9 H 3.698008 4.314767 2.455257 0.000000 10 H 3.293542 4.255492 3.465481 2.519629 0.000000 11 H 2.194130 3.465372 4.255413 4.186408 2.327207 12 H 1.106209 2.455311 4.314752 4.802959 4.186477 13 H 2.190177 4.284704 4.943206 4.197569 2.916633 14 H 3.287349 4.943190 4.284746 2.546483 1.764002 15 C 3.396390 3.680468 3.680237 3.949441 5.454831 16 C 1.572432 3.263978 3.839391 3.522599 3.965194 17 C 2.552753 3.839569 3.263910 2.217510 3.477490 18 H 3.505440 3.092433 3.092167 4.031127 5.494934 19 H 2.232855 4.199439 4.912688 4.291610 4.488966 20 H 3.378649 4.912836 4.199391 2.550869 3.792004 21 H 4.374170 4.686383 4.686173 4.819336 6.466066 22 O 3.512347 4.166285 3.361866 2.812873 4.679221 23 O 2.519475 3.361974 4.166014 4.359591 5.222119 11 12 13 14 15 11 H 0.000000 12 H 2.519744 0.000000 13 H 1.764001 2.546419 0.000000 14 H 2.916670 4.197451 2.318296 0.000000 15 C 5.454929 3.949601 5.023294 5.023094 0.000000 16 C 3.477579 2.217550 2.710116 3.310525 2.361835 17 C 3.965307 3.522703 3.310764 2.709957 2.361790 18 H 5.495003 4.031317 5.414017 5.413852 1.098869 19 H 3.792148 2.550855 2.551098 3.500866 3.127142 20 H 4.489072 4.291674 3.501124 2.550909 3.127103 21 H 6.466167 4.819455 5.873434 5.873229 1.098746 22 O 5.222236 4.359768 4.691512 4.080866 1.440291 23 O 4.679317 2.812967 4.081019 4.691257 1.440299 16 17 18 19 20 16 C 0.000000 17 C 1.559795 0.000000 18 H 2.934242 2.934210 0.000000 19 H 1.108028 2.257426 3.873347 0.000000 20 H 2.257433 1.108015 3.873312 2.479991 0.000000 21 H 3.174725 3.174687 1.862683 3.688966 3.688940 22 O 2.388269 1.449382 2.083456 3.130421 2.017631 23 O 1.449378 2.388193 2.083459 2.017643 3.130363 21 22 23 21 H 0.000000 22 O 2.056390 0.000000 23 O 2.056387 2.309886 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): 2.0307994 1.1511946 1.0468895 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 387.0161674215 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= 0.000069 0.000000 -0.000111 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112103487989 A.U. after 10 cycles NFock= 9 Conv=0.46D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002027230 0.001126053 -0.000415547 2 6 0.002033627 -0.001118570 -0.000409928 3 6 -0.008560901 0.000281401 -0.004175351 4 6 -0.004350909 0.000224430 0.002073207 5 6 -0.004362539 -0.000221508 0.002070173 6 6 -0.008581576 -0.000271050 -0.004187988 7 1 0.001837299 0.000271455 -0.000347426 8 1 0.001837661 -0.000270702 -0.000346420 9 1 -0.000712480 0.000314362 -0.000270703 10 1 -0.000793257 -0.000172598 0.001028453 11 1 -0.000795139 0.000171082 0.001029486 12 1 -0.000713481 -0.000314169 -0.000271242 13 1 0.000489986 -0.000203172 0.000379248 14 1 0.000490050 0.000203737 0.000379678 15 6 0.004110180 -0.000002906 -0.000460885 16 6 0.002757586 -0.000040876 0.001228465 17 6 0.002760192 0.000031957 0.001232128 18 1 0.000296277 0.000000020 -0.000019262 19 1 0.000428867 0.000771989 0.001229463 20 1 0.000428722 -0.000771175 0.001222263 21 1 0.000277643 -0.000000190 -0.000089774 22 8 0.004549110 -0.000094993 -0.000441118 23 8 0.004545851 0.000085423 -0.000436920 ------------------------------------------------------------------- Cartesian Forces: Max 0.008581576 RMS 0.002201634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0001189792 Magnitude of corrector gradient = 0.0167050940 Magnitude of analytic gradient = 0.0182881420 Magnitude of difference = 0.0081730614 Angle between gradients (degrees)= 26.5203 Pt 16 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009944 at pt 18 Maximum DWI gradient std dev = 0.113204535 at pt 31 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627375 -0.670125 1.468256 2 6 0 0.627156 0.669434 1.468554 3 6 0 0.800305 1.295935 0.101172 4 6 0 2.100945 0.771681 -0.574882 5 6 0 2.101202 -0.771005 -0.575188 6 6 0 0.800662 -1.295883 0.100561 7 1 0 0.454772 -1.308417 2.318969 8 1 0 0.454338 1.307282 2.319559 9 1 0 0.801207 2.402126 0.149700 10 1 0 2.988289 1.162965 -0.049190 11 1 0 2.988639 -1.162208 -0.049592 12 1 0 0.801768 -2.402097 0.148488 13 1 0 2.162047 -1.158891 -1.607559 14 1 0 2.161599 1.159987 -1.607106 15 6 0 -2.329875 -0.000257 0.314063 16 6 0 -0.388296 -0.780265 -0.783124 17 6 0 -0.388490 0.780587 -0.782778 18 1 0 -2.183748 -0.000488 1.403239 19 1 0 -0.371399 -1.244928 -1.782913 20 1 0 -0.371695 1.245709 -1.782372 21 1 0 -3.373699 -0.000304 -0.029574 22 8 0 -1.687427 1.154834 -0.258100 23 8 0 -1.687169 -1.154957 -0.258619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339559 0.000000 3 C 2.400878 1.514007 0.000000 4 C 2.902520 2.521534 1.556776 0.000000 5 C 2.521509 2.902509 2.534174 1.542686 0.000000 6 C 1.513998 2.400829 2.591818 2.534123 1.556771 7 H 1.077461 2.159819 3.438120 3.925693 3.372787 8 H 2.159814 1.077462 2.245231 3.372828 3.925684 9 H 3.347765 2.184466 1.107255 2.207416 3.504884 10 H 3.352130 2.849924 2.197171 1.103102 2.191766 11 H 2.849837 3.352056 3.294541 2.191771 1.103103 12 H 2.184474 3.347740 3.698335 3.504853 2.207419 13 H 3.471995 3.893729 3.286376 2.190266 1.104512 14 H 3.893713 3.472008 2.188565 1.104512 2.190258 15 C 3.244413 3.244283 3.394624 4.584570 4.584678 16 C 2.472333 2.864057 2.550560 2.940786 2.498184 17 C 2.864210 2.472324 1.568498 2.498116 2.940935 18 H 2.890512 2.890371 3.504378 4.782029 4.782120 19 H 3.449355 3.903067 3.373226 3.411530 2.792303 20 H 3.903222 3.449394 2.218974 2.792254 3.411693 21 H 4.324436 4.324324 4.372602 5.555632 5.555737 22 O 3.416005 2.928181 2.517499 3.820853 4.261820 23 O 2.928186 3.415791 3.510534 4.261662 3.820915 6 7 8 9 10 6 C 0.000000 7 H 2.245247 0.000000 8 H 3.438075 2.615699 0.000000 9 H 3.698335 4.312062 2.455054 0.000000 10 H 3.294551 4.258476 3.471700 2.521587 0.000000 11 H 2.197193 3.471590 4.258395 4.186771 2.325173 12 H 1.107252 2.455103 4.312046 4.804223 4.186839 13 H 2.188563 4.284247 4.941713 4.197700 2.915854 14 H 3.286270 4.941694 4.284289 2.545573 1.763669 15 C 3.394775 3.672219 3.671991 3.949954 5.455998 16 C 1.568561 3.257713 3.833344 3.523165 3.964357 17 C 2.550705 3.833518 3.257646 2.216819 3.476637 18 H 3.504529 3.083996 3.083732 4.031609 5.496648 19 H 2.218964 4.184738 4.901622 4.290804 4.482326 20 H 3.373359 4.901796 4.184730 2.538879 3.781569 21 H 4.372728 4.678034 4.677828 4.820130 6.467493 22 O 3.510732 4.159076 3.354807 2.813421 4.680388 23 O 2.517573 3.354910 4.158807 4.360227 5.222694 11 12 13 14 15 11 H 0.000000 12 H 2.521699 0.000000 13 H 1.763669 2.545510 0.000000 14 H 2.915893 4.197581 2.318878 0.000000 15 C 5.456095 3.950119 5.021198 5.020996 0.000000 16 C 3.476728 2.216865 2.706898 3.308397 2.362618 17 C 3.964469 3.523271 3.308636 2.706735 2.362574 18 H 5.496717 4.031802 5.412276 5.412108 1.098934 19 H 3.781680 2.538833 2.540964 3.497228 3.127642 20 H 4.482459 4.290888 3.497500 2.540796 3.127609 21 H 6.467593 4.820253 5.871698 5.871491 1.098933 22 O 5.222811 4.360408 4.689649 4.078584 1.440259 23 O 4.680483 2.813520 4.078739 4.689392 1.440267 16 17 18 19 20 16 C 0.000000 17 C 1.560852 0.000000 18 H 2.934601 2.934569 0.000000 19 H 1.102623 2.259043 3.871022 0.000000 20 H 2.259058 1.102638 3.871002 2.490637 0.000000 21 H 3.176288 3.176252 1.862507 3.692844 3.692814 22 O 2.389142 1.450029 2.083542 3.133024 2.015642 23 O 1.450024 2.389066 2.083546 2.015643 3.132968 21 22 23 21 H 0.000000 22 O 2.056716 0.000000 23 O 2.056713 2.309791 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): 2.0319103 1.1518790 1.0472649 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 387.1051996000 Hartrees. Integral buffers will 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: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 2\pth115-ex2-exo-IRC-pm6.chk" B after Tr= -0.000069 0.000000 0.000111 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112091208214 A.U. after 10 cycles NFock= 9 Conv=0.43D-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 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643406 -0.001461799 -0.001829589 2 6 0.001649022 0.001469874 -0.001822476 3 6 -0.006489622 0.000762979 -0.001660916 4 6 -0.004632309 0.000173540 0.001711207 5 6 -0.004643423 -0.000170896 0.001708323 6 6 -0.006508912 -0.000753654 -0.001671456 7 1 0.002033688 -0.000563030 0.000542870 8 1 0.002033771 0.000563280 0.000543893 9 1 -0.000795321 -0.000138774 -0.000296373 10 1 -0.000953912 0.000005190 0.001232130 11 1 -0.000956310 -0.000006576 0.001232727 12 1 -0.000796891 0.000139872 -0.000297032 13 1 0.000668940 -0.000152071 0.000285497 14 1 0.000669130 0.000152897 0.000285474 15 6 0.004179999 -0.000002755 -0.000510698 16 6 0.001712610 0.001117892 0.002489967 17 6 0.001712313 -0.001123974 0.002481419 18 1 0.000315260 -0.000000038 -0.000046444 19 1 -0.000233491 0.000337144 -0.001633913 20 1 -0.000231812 -0.000339306 -0.001627681 21 1 0.000388751 -0.000000155 -0.000118993 22 8 0.004619755 -0.000208146 -0.000501222 23 8 0.004615357 0.000198506 -0.000496718 ------------------------------------------------------------------- Cartesian Forces: Max 0.006508912 RMS 0.001945108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000900383 Magnitude of corrector gradient = 0.0183504742 Magnitude of analytic gradient = 0.0161572833 Magnitude of difference = 0.0070650436 Angle between gradients (degrees)= 22.4915 Pt 16 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007998 at pt 33 Maximum DWI gradient std dev = 0.096284901 at pt 62 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Tue Feb 06 18:02:54 2018. Job cpu time: 0 days 0 hours 24 minutes 21.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1